Program PWSCF v.5.0.2 (svn rev. 9392) starts on 16Nov2013 at 10:37:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Warning: card &CELL ignored Warning: card CELL_DYNAMICS='BFGS', ignored Warning: card PRESS = 0, CELL_FACTOR=2.4, ignored Warning: card CELL_DOFREE='ALL', ignored Warning: card / ignored file In.pbe-dn-rrkjus_psl.0.2.2.UPF: wavefunction(s) 5S renormalized file Te.pbe-dn-rrkjus_psl.0.2.2.UPF: wavefunction(s) 5S 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 11467 4077 1175 784729 166231 25379 bravais-lattice index = 7 lattice parameter (alat) = 12.0900 a.u. unit-cell volume = 1720.3423 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 900.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 12.090000 celldm(2)= 0.000000 celldm(3)= 1.947000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.500000 0.973500 ) a(2) = ( 0.500000 0.500000 0.973500 ) a(3) = ( -0.500000 -0.500000 0.973500 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.513611 ) b(3) = ( -1.000000 0.000000 0.513611 ) PseudoPot. # 1 for Li read from file: /home/bramha/espresso-5.0.2/pseudo/Li.pbe-s-rrkjus_psl.0.2.1.UPF MD5 check sum: 85e69c2af498d015ba224604e87b64cc Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1017 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for In read from file: /home/bramha/espresso-5.0.2/pseudo/In.pbe-dn-rrkjus_psl.0.2.2.UPF MD5 check sum: f68fa0fea75495afd84d63a5db3ee050 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1241 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /home/bramha/espresso-5.0.2/pseudo/Te.pbe-dn-rrkjus_psl.0.2.2.UPF MD5 check sum: 1e7f0f4d6d93afd13caa5347dfb8bb2a Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1245 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94000 Li( 1.00) In 13.00 114.82000 In( 1.00) Te 16.00 127.60000 Te( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 In tau( 2) = ( -0.2500000 -0.2500000 0.4867500 ) 3 Te tau( 3) = ( 0.1975000 -0.0725000 0.6279075 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 In tau( 2) = ( 0.0000000 -0.0000000 0.5000000 ) 3 Te tau( 3) = ( 0.2700000 0.2500000 0.1250000 ) number of k points= 32 gaussian smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 2) = ( 0.5000000 0.0000000 -0.2568053), wk = 0.0625000 k( 3) = ( 0.0000000 0.2500000 0.1284027), wk = 0.0625000 k( 4) = ( 0.5000000 0.2500000 -0.1284027), wk = 0.0625000 k( 5) = ( 0.5000000 -0.5000000 -0.5136107), wk = 0.0625000 k( 6) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0625000 k( 7) = ( 0.7500000 -0.2500000 -0.2568053), wk = 0.0625000 k( 8) = ( 0.7500000 0.0000000 -0.1284027), wk = 0.0625000 k( 9) = ( 0.7500000 -0.7500000 -0.5136107), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 -0.5136107), wk = 0.0625000 k( 11) = ( -0.5000000 0.0000000 -0.2568053), wk = 0.0625000 k( 12) = ( 0.0000000 0.5000000 0.2568053), wk = 0.0625000 k( 13) = ( 0.0000000 -0.5000000 0.2568053), wk = 0.0625000 k( 14) = ( 0.0000000 -0.2500000 0.1284027), wk = 0.0625000 k( 15) = ( 0.2500000 0.0000000 -0.1284027), wk = 0.0625000 k( 16) = ( -0.2500000 0.0000000 -0.1284027), wk = 0.0625000 k( 17) = ( -0.5000000 -0.2500000 -0.1284027), wk = 0.0625000 k( 18) = ( -0.5000000 0.2500000 0.1284027), wk = 0.0625000 k( 19) = ( 0.5000000 -0.2500000 0.1284027), wk = 0.0625000 k( 20) = ( 0.2500000 0.5000000 0.1284027), wk = 0.0625000 k( 21) = ( -0.2500000 -0.5000000 0.1284027), wk = 0.0625000 k( 22) = ( 0.2500000 -0.5000000 -0.1284027), wk = 0.0625000 k( 23) = ( -0.2500000 0.5000000 -0.1284027), wk = 0.0625000 k( 24) = ( -0.5000000 -0.5000000 0.5136107), wk = 0.0625000 k( 25) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0625000 k( 26) = ( -0.7500000 0.2500000 -0.2568053), wk = 0.0625000 k( 27) = ( -0.7500000 -0.2500000 0.2568053), wk = 0.0625000 k( 28) = ( 0.7500000 0.2500000 0.2568053), wk = 0.0625000 k( 29) = ( -0.7500000 0.0000000 -0.1284027), wk = 0.0625000 k( 30) = ( 0.0000000 0.7500000 0.1284027), wk = 0.0625000 k( 31) = ( 0.0000000 -0.7500000 0.1284027), wk = 0.0625000 k( 32) = ( -0.7500000 -0.7500000 0.5136107), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000 k( 3) = ( -0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 4) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 7) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0625000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0625000 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0625000 k( 12) = ( -0.0000000 0.5000000 -0.0000000), wk = 0.0625000 k( 13) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 15) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0625000 k( 16) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0625000 k( 17) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( -0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 19) = ( 0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 20) = ( -0.0000000 0.5000000 -0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0625000 k( 22) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0625000 k( 23) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0625000 k( 24) = ( 0.5000000 -0.0000000 1.0000000), wk = 0.0625000 k( 25) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0625000 k( 26) = ( -0.7500000 -0.5000000 0.0000000), wk = 0.0625000 k( 27) = ( -0.0000000 -0.2500000 0.7500000), wk = 0.0625000 k( 28) = ( 0.5000000 0.7500000 -0.2500000), wk = 0.0625000 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0625000 k( 30) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0625000 k( 31) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0625000 k( 32) = ( 0.5000000 -0.2500000 1.2500000), wk = 0.0625000 Dense grid: 784729 G-vectors FFT dimensions: ( 144, 144, 144) Smooth grid: 166231 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.35 Mb ( 20814, 20) NL pseudopotentials 13.97 Mb ( 20814, 44) Each V/rho on FFT grid 45.56 Mb (2985984) Each G-vector array 5.99 Mb ( 784729) G-vector shells 0.29 Mb ( 38341) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.41 Mb ( 20814, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.01 Mb ( 44, 20) Arrays for rho mixing 364.50 Mb (2985984, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.99145, renormalised to 32.00000 Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 157.0 secs per-process dynamical memory: 364.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 474.0 secs total energy = -374.55579205 Ry Harris-Foulkes estimate = -374.79648390 Ry estimated scf accuracy < 0.33298245 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.3 total cpu time spent up to now is 846.5 secs total energy = -374.43027850 Ry Harris-Foulkes estimate = -374.98399443 Ry estimated scf accuracy < 1.71621728 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.0 total cpu time spent up to now is 1193.5 secs total energy = -374.72169845 Ry Harris-Foulkes estimate = -374.72987006 Ry estimated scf accuracy < 0.03527481 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.6 total cpu time spent up to now is 1500.9 secs total energy = -374.72226800 Ry Harris-Foulkes estimate = -374.72406164 Ry estimated scf accuracy < 0.00608843 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 4.3 total cpu time spent up to now is 1830.9 secs total energy = -374.72343326 Ry Harris-Foulkes estimate = -374.72347290 Ry estimated scf accuracy < 0.00024300 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-07, avg # of iterations = 4.5 total cpu time spent up to now is 2166.0 secs total energy = -374.72345171 Ry Harris-Foulkes estimate = -374.72346929 Ry estimated scf accuracy < 0.00006188 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2472.3 secs total energy = -374.72345759 Ry Harris-Foulkes estimate = -374.72345962 Ry estimated scf accuracy < 0.00000560 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.1 total cpu time spent up to now is 2840.0 secs total energy = -374.72345940 Ry Harris-Foulkes estimate = -374.72345941 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 3.3 total cpu time spent up to now is 3258.4 secs total energy = -374.72345943 Ry Harris-Foulkes estimate = -374.72345949 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3569.6 secs total energy = -374.72345946 Ry Harris-Foulkes estimate = -374.72345946 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-12, avg # of iterations = 3.6 total cpu time spent up to now is 3978.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9441 -14.9293 -14.9176 -9.8448 -4.5666 -1.7970 -1.2128 -0.8336 0.5488 0.9172 1.4456 2.9765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9781 0.8903 0.0499 0.0079 0.0002 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9444 -14.9299 -14.9158 -9.8090 -4.9459 -1.3241 -1.0646 -0.9105 -0.0120 1.8280 2.4511 2.5284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9562 0.9174 0.3157 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9442 -14.9293 -14.9176 -9.8401 -4.5728 -1.7817 -1.2700 -0.9153 0.6456 0.8847 1.3097 2.8021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9836 0.9190 0.0324 0.0095 0.0006 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9444 -14.9299 -14.9158 -9.8057 -4.9340 -1.3746 -1.1703 -0.8594 -0.0382 1.7772 2.3196 2.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9731 0.9001 0.3353 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0262 -14.9445 -14.9299 -14.9158 -9.8024 -4.9219 -1.4168 -1.2173 -0.9234 0.0018 1.9347 2.3551 2.5680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9786 0.9214 0.3056 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8240 -4.7536 -1.6212 -1.2391 -0.7798 0.4304 1.0054 1.4624 2.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9808 0.8679 0.0809 0.0047 0.0002 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8232 -4.7533 -1.6017 -1.3502 -0.8095 0.1669 1.3411 2.3544 2.8820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9893 0.8807 0.1972 0.0005 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8249 -4.7759 -1.7126 -1.2548 -0.6825 0.1978 1.4980 2.4393 2.7793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9823 0.8197 0.1799 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8214 -4.7687 -1.7038 -1.3526 -0.7339 0.3529 1.2676 2.5539 2.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9895 0.8464 0.1078 0.0008 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9442 -14.9293 -14.9177 -9.8405 -4.5832 -1.8510 -1.5082 -0.8352 0.5163 1.3462 2.8338 3.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9957 0.8909 0.0573 0.0005 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9444 -14.9299 -14.9158 -9.8079 -4.9668 -1.3446 -1.0905 -0.7983 0.3600 1.4835 1.7368 2.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.9610 0.8760 0.1051 0.0002 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0288 -15.0263 -14.9442 -14.9293 -14.9176 -9.8354 -4.5790 -1.7672 -1.3246 -0.9827 0.7098 0.8394 1.1924 2.7435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9877 0.9380 0.0238 0.0122 0.0014 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0288 -15.0263 -14.9442 -14.9293 -14.9176 -9.8367 -4.5432 -1.8239 -1.5083 -0.9364 0.4405 1.0780 2.4319 2.8778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9957 0.9254 0.0777 0.0030 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9442 -14.9293 -14.9176 -9.8407 -4.5553 -1.8032 -1.3772 -0.8914 0.4435 1.1566 1.8016 2.6186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9908 0.9112 0.0769 0.0018 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8271 -4.7698 -1.5777 -1.1571 -0.7693 0.1549 1.4447 1.6507 2.7561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9713 0.8632 0.2042 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8266 -4.7825 -1.5206 -1.2022 -0.7808 0.5004 1.0154 1.6022 2.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9770 0.8683 0.0612 0.0045 0.0001 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9444 -14.9299 -14.9158 -9.8051 -4.9446 -1.3579 -1.1943 -0.8549 0.1867 1.6818 2.0232 2.3210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9760 0.8984 0.1860 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9444 -14.9299 -14.9158 -9.8061 -4.9263 -1.3306 -1.2241 -0.9156 0.0890 1.5168 2.0738 2.7088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9793 0.9190 0.2452 0.0001 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9444 -14.9299 -14.9158 -9.8055 -4.9369 -1.3431 -1.2274 -0.8681 0.2627 1.4209 1.9512 2.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9797 0.9032 0.1467 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8191 -4.7597 -1.6776 -1.2799 -0.7613 0.2787 1.0920 1.7210 2.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9845 0.8595 0.1392 0.0028 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8197 -4.7459 -1.6524 -1.3607 -0.8596 0.2663 1.2868 2.1084 2.8926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9899 0.9001 0.1450 0.0007 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0288 -15.0263 -14.9443 -14.9296 -14.9167 -9.8195 -4.7504 -1.6909 -1.3136 -0.7264 0.4277 0.9717 1.3123 2.9082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9870 0.8426 0.0817 0.0058 0.0006 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0288 -15.0263 -14.9443 -14.9296 -14.9167 -9.8201 -4.7366 -1.6588 -1.4012 -0.8237 0.3258 1.1451 1.9923 2.5694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9920 0.8864 0.1186 0.0020 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0262 -14.9445 -14.9299 -14.9158 -9.8031 -4.9061 -1.3942 -1.2764 -0.9633 0.1641 1.4790 1.7891 2.6437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9842 0.9329 0.1989 0.0002 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8235 -4.7679 -1.5397 -1.2211 -0.8349 0.2337 1.2901 1.6665 2.3555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9790 0.8908 0.1610 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8220 -4.7795 -1.6024 -1.2667 -0.7359 0.5020 0.9854 1.5392 2.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9834 0.8474 0.0608 0.0053 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8227 -4.7616 -1.7027 -1.2291 -0.6932 0.2206 1.1126 1.7806 2.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9798 0.8255 0.1677 0.0024 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8227 -4.7610 -1.6171 -1.3558 -0.8125 0.4218 1.3819 1.8585 2.5416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9897 0.8819 0.0836 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8244 -4.7887 -1.6592 -1.2905 -0.7066 0.4223 1.5254 2.0060 2.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9853 0.8325 0.0834 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9442 -14.9293 -14.9177 -9.8380 -4.5808 -1.8075 -1.4214 -0.9292 0.5814 1.0667 1.9044 2.8032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9929 0.9232 0.0433 0.0032 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9442 -14.9293 -14.9176 -9.8386 -4.5632 -1.8393 -1.4958 -0.9083 0.4780 1.2009 2.6919 3.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9954 0.9168 0.0670 0.0013 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7236 -35.9897 -35.9856 -35.9712 -35.9504 -35.9485 -15.0289 -15.0263 -14.9443 -14.9296 -14.9167 -9.8217 -4.7648 -1.6651 -1.3849 -0.7170 0.3514 1.2004 2.0697 2.6020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9912 0.8379 0.1084 0.0013 0.0000 0.0000 the Fermi energy is -0.2428 ev ! total energy = -374.72345946 Ry Harris-Foulkes estimate = -374.72345946 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -325.10768755 Ry hartree contribution = 169.62200816 Ry xc contribution = -96.72007466 Ry ewald contribution = -122.48597559 Ry smearing contrib. (-TS) = -0.03172983 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00646823 0.00416719 -0.00132988 atom 2 type 2 force = 0.01393445 0.01048956 0.00949577 atom 3 type 3 force = -0.00746622 -0.01465675 -0.00816589 The non-local contrib. to forces atom 1 type 1 force = 0.01485376 -0.01140488 0.00217611 atom 2 type 2 force = 0.02974364 0.09462265 0.06967145 atom 3 type 3 force = -0.02472205 -0.05990559 -0.02351627 The ionic contribution to forces atom 1 type 1 force = 0.25682452 -0.20022344 0.09086750 atom 2 type 2 force = -2.94302240 -3.48477610 -2.87835372 atom 3 type 3 force = 2.68619787 3.68499954 2.78748622 The local contribution to forces atom 1 type 1 force = -0.27814974 0.21579661 -0.09437013 atom 2 type 2 force = 2.91876788 3.39827743 2.81615351 atom 3 type 3 force = -2.66911494 -3.64106731 -2.77265330 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00841578 0.00235473 0.00198959 atom 3 type 3 force = 0.00018574 0.00132689 0.00051712 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = -0.00001494 -0.00000804 0.00000168 Total force = 0.018364 Total SCF correction = 0.000017 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -20.88 -0.00019894 -0.00000516 -0.00005154 -29.27 -0.76 -7.58 -0.00000516 -0.00008951 0.00001675 -0.76 -13.17 2.46 -0.00005154 0.00001675 -0.00013733 -7.58 2.46 -20.20 kinetic stress (kbar) 3430.67 -0.16 -6.34 -0.16 3443.99 5.20 -6.34 5.20 3434.71 local stress (kbar) -9305.76 -932.02 -798.73 -932.02 -1187.12 -441.96 -798.73 -441.96 -449.38 nonloc. stress (kbar) 345.47 4.85 0.62 4.85 338.45 1.06 0.62 1.06 338.48 hartree stress (kbar) 7377.34 385.98 344.57 385.98 3767.89 221.15 344.57 221.15 3359.01 exc-cor stress (kbar) 2909.26 0.74 0.31 0.74 2906.35 -0.12 0.31 -0.12 2907.02 corecor stress (kbar) -4401.87 -0.15 -0.03 -0.15 -4401.75 -0.05 -0.03 -0.05 -4401.73 ewald stress (kbar) -384.38 540.01 452.01 540.01 -4880.98 217.19 452.01 217.19 -5208.31 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -374.7234594632 Ry new trust radius = 0.0183642760 bohr new conv_thr = 0.0000000010 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.270594750 0.248440791 0.125270648 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 4303.8 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.6 total cpu time spent up to now is 5010.5 secs total energy = -374.72379445 Ry Harris-Foulkes estimate = -374.72379669 Ry estimated scf accuracy < 0.00000587 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5336.0 secs total energy = -374.72379426 Ry Harris-Foulkes estimate = -374.72379731 Ry estimated scf accuracy < 0.00000635 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.1 total cpu time spent up to now is 5644.1 secs total energy = -374.72379572 Ry Harris-Foulkes estimate = -374.72379646 Ry estimated scf accuracy < 0.00000226 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5943.8 secs total energy = -374.72379608 Ry Harris-Foulkes estimate = -374.72379610 Ry estimated scf accuracy < 0.00000005 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 6287.0 secs total energy = -374.72379610 Ry Harris-Foulkes estimate = -374.72379610 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-12, avg # of iterations = 3.3 total cpu time spent up to now is 6674.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9389 -14.9242 -14.9127 -9.8480 -4.5633 -1.8026 -1.2174 -0.8340 0.5514 0.9180 1.4487 2.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9788 0.8910 0.0496 0.0080 0.0002 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9392 -14.9248 -14.9109 -9.8122 -4.9467 -1.3259 -1.0660 -0.9071 -0.0102 1.8304 2.4587 2.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.9567 0.9167 0.3153 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9389 -14.9242 -14.9127 -9.8434 -4.5694 -1.7872 -1.2741 -0.9169 0.6484 0.8877 1.3103 2.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9841 0.9198 0.0321 0.0095 0.0006 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9392 -14.9247 -14.9108 -9.8088 -4.9349 -1.3745 -1.1729 -0.8553 -0.0373 1.7783 2.3240 2.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9736 0.8990 0.3356 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0216 -14.9393 -14.9247 -14.9108 -9.8055 -4.9229 -1.4154 -1.2210 -0.9179 0.0015 1.9358 2.3618 2.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9791 0.9201 0.3067 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9117 -9.8272 -4.7527 -1.6227 -1.2430 -0.7780 0.4330 1.0059 1.4613 2.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9813 0.8676 0.0804 0.0048 0.0002 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9117 -9.8264 -4.7525 -1.6044 -1.3525 -0.8080 0.1697 1.3405 2.3617 2.8807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9895 0.8805 0.1963 0.0005 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8281 -4.7750 -1.7146 -1.2578 -0.6818 0.2002 1.4989 2.4455 2.7790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9827 0.8200 0.1792 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8246 -4.7678 -1.7051 -1.3557 -0.7330 0.3543 1.2688 2.5602 2.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9897 0.8465 0.1077 0.0008 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9389 -14.9242 -14.9127 -9.8438 -4.5799 -1.8553 -1.5127 -0.8369 0.5201 1.3504 2.8332 3.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9959 0.8921 0.0567 0.0005 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9392 -14.9247 -14.9109 -9.8110 -4.9677 -1.3464 -1.0920 -0.7937 0.3611 1.4850 1.7427 2.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9615 0.8745 0.1051 0.0002 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0242 -15.0217 -14.9389 -14.9241 -14.9127 -9.8387 -4.5755 -1.7727 -1.3282 -0.9853 0.7132 0.8432 1.1919 2.7545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9881 0.9390 0.0236 0.0121 0.0014 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0242 -15.0217 -14.9389 -14.9242 -14.9127 -9.8399 -4.5399 -1.8291 -1.5120 -0.9375 0.4444 1.0817 2.4360 2.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9959 0.9260 0.0769 0.0030 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9389 -14.9242 -14.9127 -9.8440 -4.5520 -1.8088 -1.3811 -0.8923 0.4470 1.1595 1.8019 2.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9911 0.9119 0.0762 0.0018 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8303 -4.7689 -1.5800 -1.1606 -0.7678 0.1567 1.4463 1.6503 2.7645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9720 0.8630 0.2038 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8297 -4.7817 -1.5224 -1.2060 -0.7794 0.5028 1.0164 1.6026 2.5975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9775 0.8682 0.0609 0.0045 0.0001 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9392 -14.9247 -14.9109 -9.8083 -4.9455 -1.3582 -1.1967 -0.8498 0.1874 1.6822 2.0243 2.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9765 0.8970 0.1863 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9392 -14.9247 -14.9108 -9.8092 -4.9272 -1.3308 -1.2262 -0.9117 0.0908 1.5170 2.0734 2.7172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9882 0.9797 0.9182 0.2448 0.0001 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9392 -14.9247 -14.9108 -9.8086 -4.9378 -1.3434 -1.2293 -0.8640 0.2644 1.4225 1.9524 2.2777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.9800 0.9022 0.1465 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8223 -4.7587 -1.6787 -1.2834 -0.7600 0.2792 1.0929 1.7207 2.5661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9848 0.8594 0.1395 0.0028 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9117 -9.8229 -4.7451 -1.6537 -1.3642 -0.8576 0.2687 1.2866 2.1122 2.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9902 0.8999 0.1444 0.0007 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0242 -15.0216 -14.9391 -14.9245 -14.9117 -9.8226 -4.7495 -1.6921 -1.3169 -0.7252 0.4304 0.9710 1.3115 2.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9873 0.8427 0.0812 0.0059 0.0006 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0242 -15.0217 -14.9391 -14.9245 -14.9117 -9.8233 -4.7357 -1.6602 -1.4044 -0.8218 0.3293 1.1436 1.9937 2.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9922 0.8861 0.1177 0.0020 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0216 -14.9393 -14.9247 -14.9108 -9.8063 -4.9071 -1.3930 -1.2789 -0.9598 0.1662 1.4800 1.7885 2.6464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9845 0.9323 0.1983 0.0002 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8267 -4.7671 -1.5416 -1.2246 -0.8334 0.2355 1.2906 1.6672 2.3609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9795 0.8907 0.1607 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8252 -4.7786 -1.6037 -1.2701 -0.7353 0.5043 0.9855 1.5394 2.4728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9838 0.8476 0.0605 0.0054 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8259 -4.7606 -1.7042 -1.2326 -0.6922 0.2219 1.1134 1.7796 2.9843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9803 0.8256 0.1677 0.0024 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8259 -4.7602 -1.6184 -1.3594 -0.8109 0.4250 1.3820 1.8600 2.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9899 0.8817 0.0829 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8276 -4.7878 -1.6607 -1.2937 -0.7059 0.4253 1.5267 2.0064 2.2777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9856 0.8328 0.0828 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9389 -14.9242 -14.9127 -9.8412 -4.5774 -1.8124 -1.4254 -0.9314 0.5841 1.0711 1.9038 2.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9931 0.9242 0.0430 0.0032 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9389 -14.9242 -14.9127 -9.8418 -4.5599 -1.8440 -1.4999 -0.9099 0.4821 1.2046 2.6990 3.0638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9956 0.9177 0.0662 0.0013 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7250 -35.9907 -35.9866 -35.9718 -35.9510 -35.9490 -15.0243 -15.0217 -14.9391 -14.9245 -14.9118 -9.8249 -4.7639 -1.6669 -1.3875 -0.7163 0.3544 1.2005 2.0708 2.6086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9914 0.8382 0.1077 0.0014 0.0000 0.0000 the Fermi energy is -0.2416 ev ! total energy = -374.72379610 Ry Harris-Foulkes estimate = -374.72379610 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -325.30408777 Ry hartree contribution = 169.72198163 Ry xc contribution = -96.72118230 Ry ewald contribution = -122.38886760 Ry smearing contrib. (-TS) = -0.03164006 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00643100 0.00418374 -0.00126268 atom 2 type 2 force = 0.01399420 0.01032572 0.00941688 atom 3 type 3 force = -0.00756319 -0.01450946 -0.00815420 The non-local contrib. to forces atom 1 type 1 force = 0.01476620 -0.01143863 0.00201346 atom 2 type 2 force = 0.02994893 0.09411814 0.06931196 atom 3 type 3 force = -0.02542880 -0.05966422 -0.02348880 The ionic contribution to forces atom 1 type 1 force = 0.25540954 -0.20159053 0.08775173 atom 2 type 2 force = -2.99637505 -3.48742740 -2.88646696 atom 3 type 3 force = 2.74096551 3.68901793 2.79871523 The local contribution to forces atom 1 type 1 force = -0.27660051 0.21721136 -0.09102134 atom 2 type 2 force = 2.97183900 3.40123605 2.82452068 atom 3 type 3 force = -2.72335164 -3.64515800 -2.78390514 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00862044 0.00240799 0.00203928 atom 3 type 3 force = 0.00019277 0.00130405 0.00051753 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00006619 -0.00000982 0.00001200 Total force = 0.018282 Total SCF correction = 0.000068 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -20.77 -0.00019790 -0.00000505 -0.00005155 -29.11 -0.74 -7.58 -0.00000505 -0.00008857 0.00001728 -0.74 -13.03 2.54 -0.00005155 0.00001728 -0.00013717 -7.58 2.54 -20.18 kinetic stress (kbar) 3430.72 -0.20 -6.35 -0.20 3444.19 5.28 -6.35 5.28 3434.76 local stress (kbar) -9349.69 -940.48 -809.10 -940.48 -1167.54 -431.06 -809.10 -431.06 -441.94 nonloc. stress (kbar) 345.60 4.89 0.68 4.89 338.48 1.09 0.68 1.09 338.47 hartree stress (kbar) 7396.58 389.34 348.80 389.34 3759.96 216.24 348.80 216.24 3356.25 exc-cor stress (kbar) 2909.25 0.74 0.32 0.74 2906.31 -0.12 0.32 -0.12 2906.99 corecor stress (kbar) -4401.87 -0.16 -0.04 -0.16 -4401.75 -0.05 -0.04 -0.05 -4401.72 ewald stress (kbar) -359.70 545.12 458.10 545.12 -4892.68 211.17 458.10 211.17 -5212.99 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 2 number of bfgs steps = 1 energy old = -374.7234594632 Ry energy new = -374.7237960961 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.804 new trust radius = 0.0202007036 bohr new conv_thr = 3.4E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.271247325 0.246726189 0.125569280 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 7002.0 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 2.4 total cpu time spent up to now is 7713.7 secs total energy = -374.72416293 Ry Harris-Foulkes estimate = -374.72416578 Ry estimated scf accuracy < 0.00000730 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 8037.8 secs total energy = -374.72416262 Ry Harris-Foulkes estimate = -374.72416668 Ry estimated scf accuracy < 0.00000864 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.1 total cpu time spent up to now is 8346.1 secs total energy = -374.72416459 Ry Harris-Foulkes estimate = -374.72416546 Ry estimated scf accuracy < 0.00000266 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 8648.6 secs total energy = -374.72416501 Ry Harris-Foulkes estimate = -374.72416504 Ry estimated scf accuracy < 0.00000007 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 3.0 total cpu time spent up to now is 8993.9 secs total energy = -374.72416504 Ry Harris-Foulkes estimate = -374.72416504 Ry estimated scf accuracy < 1.7E-09 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-12, avg # of iterations = 3.3 total cpu time spent up to now is 9377.7 secs total energy = -374.72416504 Ry Harris-Foulkes estimate = -374.72416504 Ry estimated scf accuracy < 2.4E-10 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-13, avg # of iterations = 3.0 total cpu time spent up to now is 9728.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0167 -14.9332 -14.9185 -14.9073 -9.8516 -4.5598 -1.8087 -1.2224 -0.8346 0.5542 0.9188 1.4521 3.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9794 0.8917 0.0493 0.0080 0.0002 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7265 -35.9917 -35.9876 -35.9723 -35.9516 -35.9495 -15.0193 -15.0166 -14.9335 -14.9191 -14.9054 -9.8156 -4.9476 -1.3278 -1.0675 -0.9032 -0.0083 1.8330 2.4670 2.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9573 0.9159 0.3149 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9332 -14.9185 -14.9073 -9.8469 -4.5657 -1.7932 -1.2785 -0.9187 0.6515 0.8909 1.3111 2.8221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9846 0.9208 0.0319 0.0093 0.0006 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9336 -14.9191 -14.9054 -9.8123 -4.9359 -1.3743 -1.1757 -0.8506 -0.0364 1.7794 2.3287 2.7466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9741 0.8978 0.3359 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9336 -14.9191 -14.9054 -9.8090 -4.9240 -1.4139 -1.2252 -0.9118 0.0012 1.9368 2.3689 2.5635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9797 0.9187 0.3079 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8307 -4.7518 -1.6244 -1.2474 -0.7760 0.4359 1.0065 1.4600 2.6924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9819 0.8673 0.0799 0.0048 0.0002 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8299 -4.7516 -1.6072 -1.3550 -0.8063 0.1727 1.3399 2.3696 2.8792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9898 0.8803 0.1953 0.0005 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0193 -15.0166 -14.9334 -14.9188 -14.9063 -9.8316 -4.7740 -1.7167 -1.2611 -0.6811 0.2029 1.5000 2.4521 2.7787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9831 0.8203 0.1785 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8281 -4.7669 -1.7065 -1.3590 -0.7321 0.3559 1.2702 2.5670 2.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9900 0.8467 0.1076 0.0008 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0167 -14.9332 -14.9185 -14.9073 -9.8473 -4.5763 -1.8601 -1.5176 -0.8388 0.5243 1.3551 2.8324 3.1042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9960 0.8933 0.0560 0.0005 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7265 -35.9917 -35.9876 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9335 -14.9191 -14.9054 -9.8145 -4.9686 -1.3484 -1.0937 -0.7885 0.3624 1.4867 1.7491 2.2345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9620 0.8728 0.1051 0.0002 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9332 -14.9185 -14.9073 -9.8423 -4.5716 -1.7786 -1.3322 -0.9883 0.7168 0.8473 1.1915 2.7664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9884 0.9400 0.0233 0.0119 0.0015 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9332 -14.9185 -14.9073 -9.8435 -4.5363 -1.8348 -1.5161 -0.9388 0.4488 1.0858 2.4402 2.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9960 0.9268 0.0760 0.0029 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9332 -14.9185 -14.9073 -9.8475 -4.5484 -1.8148 -1.3855 -0.8933 0.4509 1.1629 1.8022 2.6286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9914 0.9127 0.0754 0.0018 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8338 -4.7680 -1.5825 -1.1646 -0.7662 0.1587 1.4480 1.6499 2.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9727 0.8629 0.2034 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8332 -4.7808 -1.5244 -1.2102 -0.7780 0.5054 1.0175 1.6031 2.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9781 0.8682 0.0606 0.0045 0.0001 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7265 -35.9917 -35.9876 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9336 -14.9191 -14.9054 -9.8117 -4.9465 -1.3587 -1.1992 -0.8442 0.1882 1.6825 2.0254 2.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9900 0.9769 0.8954 0.1866 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9336 -14.9191 -14.9054 -9.8127 -4.9282 -1.3311 -1.2284 -0.9074 0.0929 1.5171 2.0730 2.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9883 0.9800 0.9173 0.2443 0.0001 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7265 -35.9917 -35.9876 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9336 -14.9191 -14.9054 -9.8121 -4.9389 -1.3438 -1.2314 -0.8594 0.2662 1.4242 1.9537 2.2815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9803 0.9010 0.1462 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8258 -4.7578 -1.6798 -1.2873 -0.7586 0.2798 1.0941 1.7204 2.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9852 0.8594 0.1398 0.0028 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8264 -4.7443 -1.6551 -1.3680 -0.8555 0.2713 1.2864 2.1163 2.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9905 0.8996 0.1438 0.0008 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8262 -4.7485 -1.6934 -1.3205 -0.7240 0.4333 0.9704 1.3107 2.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9876 0.8427 0.0807 0.0059 0.0006 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8268 -4.7349 -1.6618 -1.4079 -0.8197 0.3332 1.1421 1.9952 2.5814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9924 0.8858 0.1166 0.0020 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7265 -35.9917 -35.9876 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9336 -14.9191 -14.9054 -9.8097 -4.9082 -1.3918 -1.2816 -0.9557 0.1685 1.4810 1.7878 2.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9848 0.9315 0.1978 0.0002 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8302 -4.7662 -1.5436 -1.2284 -0.8317 0.2374 1.2912 1.6679 2.3667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9800 0.8906 0.1604 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8287 -4.7777 -1.6051 -1.2739 -0.7346 0.5069 0.9856 1.5396 2.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9842 0.8480 0.0602 0.0054 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8294 -4.7595 -1.7058 -1.2365 -0.6911 0.2233 1.1144 1.7786 2.9983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9808 0.8257 0.1676 0.0024 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8294 -4.7594 -1.6199 -1.3633 -0.8090 0.4285 1.3822 1.8615 2.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9902 0.8815 0.0822 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9064 -9.8311 -4.7869 -1.6624 -1.2973 -0.7053 0.4285 1.5282 2.0068 2.2843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9860 0.8332 0.0822 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9332 -14.9185 -14.9073 -9.8448 -4.5737 -1.8177 -1.4299 -0.9337 0.5872 1.0761 1.9032 2.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9933 0.9253 0.0427 0.0031 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9332 -14.9185 -14.9073 -9.8454 -4.5563 -1.8491 -1.5044 -0.9117 0.4866 1.2089 2.7064 3.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9957 0.9186 0.0654 0.0013 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7265 -35.9917 -35.9877 -35.9723 -35.9516 -35.9495 -15.0192 -15.0166 -14.9334 -14.9188 -14.9063 -9.8284 -4.7630 -1.6688 -1.3903 -0.7156 0.3576 1.2006 2.0719 2.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9916 0.8385 0.1070 0.0014 0.0000 0.0000 the Fermi energy is -0.2402 ev ! total energy = -374.72416504 Ry Harris-Foulkes estimate = -374.72416504 Ry estimated scf accuracy < 2.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -325.52118661 Ry hartree contribution = 169.83233811 Ry xc contribution = -96.72238462 Ry ewald contribution = -122.28138986 Ry smearing contrib. (-TS) = -0.03154206 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00637064 0.00419496 -0.00117968 atom 2 type 2 force = 0.01410359 0.01015337 0.00933918 atom 3 type 3 force = -0.00773295 -0.01434833 -0.00815950 The non-local contrib. to forces atom 1 type 1 force = 0.01466752 -0.01147211 0.00183510 atom 2 type 2 force = 0.03017610 0.09355308 0.06890086 atom 3 type 3 force = -0.02624324 -0.05938487 -0.02345712 The ionic contribution to forces atom 1 type 1 force = 0.25386043 -0.20302222 0.08433309 atom 2 type 2 force = -3.05569442 -3.49014521 -2.89530907 atom 3 type 3 force = 2.80183398 3.69316743 2.81097598 The local contribution to forces atom 1 type 1 force = -0.27490136 0.21869013 -0.08735079 atom 2 type 2 force = 3.03075970 3.40427495 2.83366198 atom 3 type 3 force = -2.78350823 -3.64942979 -2.79619281 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00884576 0.00246533 0.00209448 atom 3 type 3 force = 0.00020823 0.00129535 0.00051779 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 3 force = -0.00002676 0.00000378 -0.00000551 Total force = 0.018228 Total SCF correction = 0.000028 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -20.70 -0.00019703 -0.00000492 -0.00005153 -28.98 -0.72 -7.58 -0.00000492 -0.00008785 0.00001787 -0.72 -12.92 2.63 -0.00005153 0.00001787 -0.00013730 -7.58 2.63 -20.20 kinetic stress (kbar) 3430.76 -0.24 -6.37 -0.24 3444.42 5.38 -6.37 5.38 3434.81 local stress (kbar) -9398.05 -949.73 -820.48 -949.73 -1146.02 -419.04 -820.48 -419.04 -433.78 nonloc. stress (kbar) 345.71 4.94 0.75 4.94 338.48 1.13 0.75 1.13 338.42 hartree stress (kbar) 7417.74 393.00 353.44 393.00 3751.25 210.81 353.44 210.81 3353.24 exc-cor stress (kbar) 2909.24 0.75 0.33 0.75 2906.27 -0.12 0.33 -0.12 2906.95 corecor stress (kbar) -4401.88 -0.16 -0.04 -0.16 -4401.75 -0.06 -0.04 -0.06 -4401.72 ewald stress (kbar) -332.50 550.72 464.80 550.72 -4905.56 204.52 464.80 204.52 -5218.12 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 energy old = -374.7237960961 Ry energy new = -374.7241650371 Ry CASE: energy _new < energy _old new trust radius = 0.0303010554 bohr new conv_thr = 3.7E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.272189342 0.244166340 0.126038328 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 10058.3 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 10778.2 secs total energy = -374.72471037 Ry Harris-Foulkes estimate = -374.72471699 Ry estimated scf accuracy < 0.00001670 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 11103.0 secs total energy = -374.72470988 Ry Harris-Foulkes estimate = -374.72471892 Ry estimated scf accuracy < 0.00001903 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.1 total cpu time spent up to now is 11413.2 secs total energy = -374.72471422 Ry Harris-Foulkes estimate = -374.72471622 Ry estimated scf accuracy < 0.00000604 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.0 total cpu time spent up to now is 11717.7 secs total energy = -374.72471520 Ry Harris-Foulkes estimate = -374.72471525 Ry estimated scf accuracy < 0.00000015 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-10, avg # of iterations = 3.0 total cpu time spent up to now is 12077.6 secs total energy = -374.72471525 Ry Harris-Foulkes estimate = -374.72471525 Ry estimated scf accuracy < 4.1E-09 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.0 total cpu time spent up to now is 12450.1 secs total energy = -374.72471525 Ry Harris-Foulkes estimate = -374.72471525 Ry estimated scf accuracy < 5.1E-10 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-12, avg # of iterations = 3.0 total cpu time spent up to now is 12810.7 secs total energy = -374.72471525 Ry Harris-Foulkes estimate = -374.72471525 Ry estimated scf accuracy < 6.5E-11 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 2.6 total cpu time spent up to now is 13173.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0091 -14.9247 -14.9101 -14.8992 -9.8571 -4.5545 -1.8177 -1.2300 -0.8357 0.5584 0.9201 1.4574 3.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9804 0.8929 0.0488 0.0080 0.0002 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9250 -14.9107 -14.8973 -9.8210 -4.9490 -1.3310 -1.0699 -0.8972 -0.0054 1.8367 2.4793 2.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.9581 0.9146 0.3142 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9247 -14.9101 -14.8992 -9.8525 -4.5602 -1.8021 -1.2854 -0.9216 0.6562 0.8958 1.3125 2.8370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9853 0.9223 0.0315 0.0092 0.0006 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9250 -14.9107 -14.8973 -9.8177 -4.9374 -1.3743 -1.1799 -0.8436 -0.0350 1.7809 2.3357 2.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9749 0.8959 0.3363 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9250 -14.9107 -14.8973 -9.8143 -4.9256 -1.4117 -1.2315 -0.9026 0.0008 1.9382 2.3792 2.5602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9805 0.9164 0.3096 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9249 -14.9104 -14.8982 -9.8361 -4.7505 -1.6268 -1.2540 -0.7731 0.4403 1.0074 1.4581 2.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9826 0.8669 0.0792 0.0048 0.0002 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9249 -14.9104 -14.8982 -9.8353 -4.7504 -1.6115 -1.3588 -0.8039 0.1772 1.3391 2.3812 2.8770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9901 0.8802 0.1939 0.0005 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9249 -14.9104 -14.8983 -9.8371 -4.7726 -1.7200 -1.2661 -0.6802 0.2069 1.5017 2.4618 2.7782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9837 0.8209 0.1774 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9249 -14.9104 -14.8983 -9.8336 -4.7655 -1.7086 -1.3641 -0.7308 0.3583 1.2723 2.5767 2.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9904 0.8471 0.1075 0.0008 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0091 -14.9247 -14.9101 -14.8993 -9.8528 -4.5709 -1.8670 -1.5251 -0.8419 0.5306 1.3623 2.8310 3.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9963 0.8952 0.0550 0.0004 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9250 -14.9107 -14.8973 -9.8198 -4.9701 -1.3515 -1.0962 -0.7806 0.3643 1.4892 1.7588 2.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9628 0.8702 0.1052 0.0002 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9247 -14.9101 -14.8992 -9.8478 -4.5659 -1.7874 -1.3383 -0.9928 0.7223 0.8536 1.1909 2.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9889 0.9416 0.0229 0.0116 0.0015 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9247 -14.9101 -14.8992 -9.8490 -4.5310 -1.8432 -1.5223 -0.9409 0.4554 1.0923 2.4457 2.8978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9962 0.9280 0.0746 0.0028 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9247 -14.9101 -14.8992 -9.8530 -4.5431 -1.8237 -1.3920 -0.8950 0.4568 1.1681 1.8026 2.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9918 0.9139 0.0742 0.0017 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9249 -14.9104 -14.8982 -9.8392 -4.7666 -1.5861 -1.1706 -0.7639 0.1618 1.4506 1.6494 2.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9737 0.8627 0.2028 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9248 -14.9104 -14.8982 -9.8387 -4.7795 -1.5272 -1.2166 -0.7760 0.5094 1.0190 1.6039 2.6212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9790 0.8682 0.0601 0.0045 0.0001 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9250 -14.9107 -14.8973 -9.8171 -4.9481 -1.3596 -1.2030 -0.8357 0.1894 1.6829 2.0270 2.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9776 0.8929 0.1870 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9250 -14.9107 -14.8973 -9.8180 -4.9297 -1.3319 -1.2318 -0.9008 0.0961 1.5173 2.0721 2.7403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9806 0.9158 0.2435 0.0001 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9250 -14.9107 -14.8973 -9.8175 -4.9405 -1.3447 -1.2346 -0.8523 0.2691 1.4267 1.9555 2.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9808 0.8991 0.1458 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9249 -14.9104 -14.8982 -9.8313 -4.7563 -1.6815 -1.2932 -0.7568 0.2808 1.0959 1.7199 2.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9858 0.8595 0.1403 0.0028 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9249 -14.9104 -14.8982 -9.8318 -4.7431 -1.6572 -1.3738 -0.8525 0.2752 1.2863 2.1222 2.8952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9909 0.8992 0.1429 0.0008 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9249 -14.9104 -14.8982 -9.8316 -4.7470 -1.6953 -1.3261 -0.7223 0.4378 0.9695 1.3095 2.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9881 0.8429 0.0800 0.0060 0.0006 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9249 -14.9104 -14.8982 -9.8322 -4.7337 -1.6641 -1.4132 -0.8167 0.3390 1.1400 1.9974 2.5906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9927 0.8854 0.1151 0.0021 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9250 -14.9107 -14.8973 -9.8151 -4.9099 -1.3900 -1.2859 -0.9494 0.1720 1.4824 1.7866 2.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9853 0.9303 0.1968 0.0002 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9249 -14.9104 -14.8982 -9.8357 -4.7649 -1.5466 -1.2343 -0.8295 0.2404 1.2923 1.6691 2.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9808 0.8905 0.1599 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9249 -14.9104 -14.8982 -9.8342 -4.7763 -1.6071 -1.2795 -0.7338 0.5108 0.9859 1.5401 2.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9848 0.8485 0.0597 0.0055 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9249 -14.9104 -14.8982 -9.8348 -4.7580 -1.7081 -1.2425 -0.6896 0.2254 1.1161 1.7771 3.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9816 0.8260 0.1676 0.0024 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9249 -14.9104 -14.8982 -9.8349 -4.7582 -1.6220 -1.3693 -0.8064 0.4338 1.3826 1.8638 2.5612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9906 0.8812 0.0812 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0117 -15.0090 -14.9248 -14.9104 -14.8983 -9.8365 -4.7856 -1.6649 -1.3027 -0.7045 0.4333 1.5306 2.0073 2.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9865 0.8338 0.0813 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9247 -14.9101 -14.8992 -9.8503 -4.5681 -1.8255 -1.4367 -0.9375 0.5918 1.0838 1.9022 2.8308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9936 0.9270 0.0422 0.0030 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9247 -14.9101 -14.8992 -9.8509 -4.5510 -1.8567 -1.5112 -0.9147 0.4933 1.2154 2.7168 3.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9959 0.9202 0.0642 0.0013 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7287 -35.9933 -35.9893 -35.9733 -35.9526 -35.9504 -15.0116 -15.0090 -14.9249 -14.9104 -14.8982 -9.8339 -4.7616 -1.6717 -1.3945 -0.7148 0.3625 1.2009 2.0734 2.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9919 0.8391 0.1058 0.0014 0.0000 0.0000 the Fermi energy is -0.2383 ev ! total energy = -374.72471525 Ry Harris-Foulkes estimate = -374.72471525 Ry estimated scf accuracy < 2.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -325.85007061 Ry hartree contribution = 169.99958625 Ry xc contribution = -96.72423997 Ry ewald contribution = -122.11859921 Ry smearing contrib. (-TS) = -0.03139171 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00630125 0.00421085 -0.00106894 atom 2 type 2 force = 0.01421006 0.00988567 0.00922152 atom 3 type 3 force = -0.00790881 -0.01409652 -0.00815258 The non-local contrib. to forces atom 1 type 1 force = 0.01451387 -0.01150922 0.00156195 atom 2 type 2 force = 0.03047861 0.09266166 0.06824091 atom 3 type 3 force = -0.02745457 -0.05893736 -0.02340603 The ionic contribution to forces atom 1 type 1 force = 0.25150988 -0.20496822 0.07911448 atom 2 type 2 force = -3.14703551 -3.49418865 -2.90844595 atom 3 type 3 force = 2.89552563 3.69915687 2.82933147 The local contribution to forces atom 1 type 1 force = -0.27232122 0.22068597 -0.08174426 atom 2 type 2 force = 3.12157364 3.40885807 2.84724335 atom 3 type 3 force = -2.87620766 -3.65558847 -2.81459575 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00919499 0.00255467 0.00217895 atom 3 type 3 force = 0.00023359 0.00127181 0.00051909 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = -0.00000189 -0.00000169 -0.00000048 Total force = 0.018103 Total SCF correction = 0.000003 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -20.57 -0.00019546 -0.00000470 -0.00005150 -28.75 -0.69 -7.58 -0.00000470 -0.00008660 0.00001874 -0.69 -12.74 2.76 -0.00005150 0.00001874 -0.00013735 -7.58 2.76 -20.20 kinetic stress (kbar) 3430.84 -0.30 -6.41 -0.30 3444.76 5.53 -6.41 5.53 3434.89 local stress (kbar) -9470.47 -963.93 -837.76 -963.93 -1114.07 -401.07 -837.76 -401.07 -421.63 nonloc. stress (kbar) 345.89 5.01 0.85 5.01 338.49 1.19 0.85 1.19 338.36 hartree stress (kbar) 7449.39 398.62 360.47 398.62 3738.35 202.71 360.47 202.71 3348.78 exc-cor stress (kbar) 2909.23 0.76 0.34 0.76 2906.21 -0.13 0.34 -0.13 2906.89 corecor stress (kbar) -4401.88 -0.16 -0.04 -0.16 -4401.75 -0.06 -0.04 -0.06 -4401.72 ewald stress (kbar) -291.74 559.31 474.97 559.31 -4924.74 194.59 474.97 194.59 -5225.78 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 4 number of bfgs steps = 3 energy old = -374.7241650371 Ry energy new = -374.7247152528 Ry CASE: energy _new < energy _old new trust radius = 0.0454515831 bohr new conv_thr = 5.5E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.273557689 0.240341212 0.126765782 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 13502.6 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.4 total cpu time spent up to now is 13980.5 secs total energy = -374.72552107 Ry Harris-Foulkes estimate = -374.72553650 Ry estimated scf accuracy < 0.00003823 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.1 total cpu time spent up to now is 14320.7 secs total energy = -374.72552125 Ry Harris-Foulkes estimate = -374.72554178 Ry estimated scf accuracy < 0.00004303 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.1 total cpu time spent up to now is 14635.3 secs total energy = -374.72553117 Ry Harris-Foulkes estimate = -374.72553562 Ry estimated scf accuracy < 0.00001335 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 14955.5 secs total energy = -374.72553338 Ry Harris-Foulkes estimate = -374.72553350 Ry estimated scf accuracy < 0.00000036 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15341.6 secs total energy = -374.72553352 Ry Harris-Foulkes estimate = -374.72553352 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 15722.9 secs total energy = -374.72553352 Ry Harris-Foulkes estimate = -374.72553352 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-12, avg # of iterations = 3.0 total cpu time spent up to now is 16096.9 secs total energy = -374.72553352 Ry Harris-Foulkes estimate = -374.72553352 Ry estimated scf accuracy < 1.7E-10 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-13, avg # of iterations = 2.7 total cpu time spent up to now is 16465.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9117 -14.8973 -14.8871 -9.8655 -4.5466 -1.8308 -1.2416 -0.8379 0.5648 0.9224 1.4659 3.0805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9818 0.8948 0.0481 0.0081 0.0002 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0002 -14.9974 -14.9121 -14.8979 -14.8850 -9.8293 -4.9510 -1.3361 -1.0737 -0.8878 -0.0010 1.8420 2.4972 2.5331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9593 0.9125 0.3131 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9117 -14.8973 -14.8871 -9.8610 -4.5520 -1.8151 -1.2958 -0.9264 0.6633 0.9032 1.3152 2.8580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9863 0.9246 0.0309 0.0090 0.0006 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9121 -14.8979 -14.8850 -9.8260 -4.9396 -1.3747 -1.1862 -0.8327 -0.0327 1.7828 2.3460 2.7529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9760 0.8929 0.3368 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9121 -14.8979 -14.8850 -9.8227 -4.9281 -1.4086 -1.2411 -0.8885 0.0005 1.9398 2.3939 2.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9817 0.9128 0.3120 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9119 -14.8976 -14.8860 -9.8445 -4.7485 -1.6301 -1.2641 -0.7691 0.4470 1.0089 1.4556 2.7292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9838 0.8665 0.0781 0.0048 0.0002 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9119 -14.8976 -14.8860 -9.8437 -4.7485 -1.6178 -1.3645 -0.8006 0.1840 1.3384 2.3981 2.8739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9906 0.8800 0.1917 0.0005 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9119 -14.8976 -14.8860 -9.8455 -4.7705 -1.7247 -1.2736 -0.6791 0.2129 1.5048 2.4758 2.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9846 0.8219 0.1757 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9119 -14.8976 -14.8860 -9.8420 -4.7636 -1.7116 -1.3718 -0.7293 0.3620 1.2760 2.5907 2.8129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9909 0.8478 0.1072 0.0008 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9117 -14.8973 -14.8871 -9.8613 -4.5629 -1.8771 -1.5364 -0.8470 0.5402 1.3736 2.8287 3.1350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9966 0.8983 0.0535 0.0004 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9121 -14.8979 -14.8850 -9.8281 -4.9723 -1.3566 -1.0999 -0.7685 0.3672 1.4928 1.7733 2.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9639 0.8662 0.1052 0.0002 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9117 -14.8973 -14.8871 -9.8564 -4.5574 -1.8002 -1.3476 -1.0000 0.7306 0.8632 1.1904 2.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9896 0.9441 0.0223 0.0112 0.0015 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9117 -14.8973 -14.8870 -9.8575 -4.5232 -1.8556 -1.5316 -0.9446 0.4656 1.1024 2.4525 2.9116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9965 0.9299 0.0726 0.0027 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9117 -14.8973 -14.8870 -9.8615 -4.5352 -1.8367 -1.4019 -0.8981 0.4657 1.1763 1.8035 2.6444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9924 0.9159 0.0725 0.0017 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9119 -14.8976 -14.8860 -9.8476 -4.7645 -1.5914 -1.1797 -0.7607 0.1665 1.4547 1.6490 2.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9752 0.8627 0.2018 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9119 -14.8976 -14.8860 -9.8470 -4.7776 -1.5311 -1.2262 -0.7733 0.5155 1.0213 1.6056 2.6420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9803 0.8683 0.0593 0.0045 0.0001 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9121 -14.8979 -14.8850 -9.8254 -4.9504 -1.3615 -1.2085 -0.8226 0.1913 1.6832 2.0291 2.3634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.9785 0.8890 0.1876 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9121 -14.8979 -14.8850 -9.8263 -4.9320 -1.3336 -1.2368 -0.8905 0.1009 1.5174 2.0705 2.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9813 0.9134 0.2423 0.0001 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9121 -14.8979 -14.8850 -9.8258 -4.9428 -1.3465 -1.2390 -0.8413 0.2734 1.4303 1.9580 2.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9815 0.8961 0.1451 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9119 -14.8976 -14.8860 -9.8397 -4.7542 -1.6837 -1.3022 -0.7543 0.2824 1.0990 1.7193 2.5986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9867 0.8597 0.1409 0.0028 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9119 -14.8976 -14.8860 -9.8403 -4.7414 -1.6603 -1.3823 -0.8482 0.2812 1.2866 2.1308 2.8968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9915 0.8987 0.1415 0.0008 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9119 -14.8976 -14.8860 -9.8401 -4.7449 -1.6979 -1.3346 -0.7202 0.4447 0.9687 1.3078 2.9867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9889 0.8433 0.0788 0.0062 0.0007 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9119 -14.8976 -14.8860 -9.8406 -4.7319 -1.6675 -1.4213 -0.8126 0.3478 1.1373 2.0005 2.6038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9932 0.8849 0.1127 0.0022 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9121 -14.8979 -14.8850 -9.8234 -4.9124 -1.3875 -1.2928 -0.9394 0.1775 1.4843 1.7846 2.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9860 0.9284 0.1954 0.0002 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9119 -14.8976 -14.8860 -9.8441 -4.7630 -1.5509 -1.2431 -0.8263 0.2449 1.2941 1.6710 2.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9819 0.8904 0.1591 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9119 -14.8976 -14.8860 -9.8426 -4.7742 -1.6098 -1.2882 -0.7329 0.5169 0.9866 1.5410 2.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9857 0.8496 0.0590 0.0055 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9119 -14.8976 -14.8860 -9.8432 -4.7558 -1.7114 -1.2515 -0.6878 0.2288 1.1189 1.7749 3.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9827 0.8266 0.1674 0.0024 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9119 -14.8976 -14.8860 -9.8433 -4.7565 -1.6251 -1.3781 -0.8028 0.4418 1.3836 1.8670 2.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9912 0.8810 0.0796 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9119 -14.8976 -14.8860 -9.8449 -4.7836 -1.6686 -1.3107 -0.7036 0.4407 1.5346 2.0080 2.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9873 0.8349 0.0800 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9117 -14.8973 -14.8871 -9.8588 -4.5599 -1.8369 -1.4469 -0.9435 0.5988 1.0956 1.9009 2.8471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9941 0.9295 0.0415 0.0028 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9975 -14.9117 -14.8973 -14.8871 -9.8594 -4.5431 -1.8678 -1.5214 -0.9195 0.5036 1.2257 2.7309 3.0620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9962 0.9225 0.0623 0.0012 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7321 -35.9958 -35.9919 -35.9748 -35.9542 -35.9517 -15.0001 -14.9974 -14.9119 -14.8976 -14.8860 -9.8423 -4.7596 -1.6758 -1.4010 -0.7138 0.3700 1.2019 2.0756 2.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9923 0.8401 0.1041 0.0014 0.0000 0.0000 the Fermi energy is -0.2353 ev ! total energy = -374.72553352 Ry Harris-Foulkes estimate = -374.72553352 Ry estimated scf accuracy < 7.5E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -326.34995616 Ry hartree contribution = 170.25372614 Ry xc contribution = -96.72708171 Ry ewald contribution = -121.87106096 Ry smearing contrib. (-TS) = -0.03116083 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00618367 0.00422471 -0.00089743 atom 2 type 2 force = 0.01435139 0.00947958 0.00904298 atom 3 type 3 force = -0.00816772 -0.01370429 -0.00814554 The non-local contrib. to forces atom 1 type 1 force = 0.01428033 -0.01153720 0.00114948 atom 2 type 2 force = 0.03085515 0.09124421 0.06714509 atom 3 type 3 force = -0.02929507 -0.05820089 -0.02331946 The ionic contribution to forces atom 1 type 1 force = 0.24796109 -0.20750172 0.07119171 atom 2 type 2 force = -3.28813465 -3.49981706 -2.92780713 atom 3 type 3 force = 3.04017356 3.70731878 2.85661542 The local contribution to forces atom 1 type 1 force = -0.26842301 0.22325938 -0.07323740 atom 2 type 2 force = 3.26188357 3.41535552 2.86737982 atom 3 type 3 force = -3.01928236 -3.66405680 -2.84195137 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00974573 0.00269733 0.00231590 atom 3 type 3 force = 0.00024413 0.00123583 0.00051190 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = -0.00000565 -0.00000533 -0.00000131 Total force = 0.017913 Total SCF correction = 0.000008 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -20.36 -0.00019294 -0.00000435 -0.00005138 -28.38 -0.64 -7.56 -0.00000435 -0.00008477 0.00002003 -0.64 -12.47 2.95 -0.00005138 0.00002003 -0.00013744 -7.56 2.95 -20.22 kinetic stress (kbar) 3430.96 -0.40 -6.45 -0.40 3445.28 5.74 -6.45 5.74 3435.01 local stress (kbar) -9579.07 -985.46 -863.81 -985.46 -1066.59 -374.10 -863.81 -374.10 -403.55 nonloc. stress (kbar) 346.18 5.12 1.01 5.12 338.52 1.27 1.01 1.27 338.27 hartree stress (kbar) 7496.79 407.12 371.05 407.12 3719.27 190.54 371.05 190.54 3342.19 exc-cor stress (kbar) 2909.20 0.77 0.36 0.77 2906.11 -0.13 0.36 -0.13 2906.80 corecor stress (kbar) -4401.89 -0.17 -0.05 -0.17 -4401.75 -0.06 -0.05 -0.06 -4401.71 ewald stress (kbar) -230.55 572.37 490.34 572.37 -4953.31 179.68 490.34 179.68 -5237.23 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 5 number of bfgs steps = 4 energy old = -374.7247152528 Ry energy new = -374.7255335199 Ry CASE: energy _new < energy _old new trust radius = 0.0681773747 bohr new conv_thr = 8.2E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.275542886 0.234625834 0.127891905 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 16797.2 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.1 total cpu time spent up to now is 17303.2 secs total energy = -374.72671585 Ry Harris-Foulkes estimate = -374.72675158 Ry estimated scf accuracy < 0.00008595 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 3.2 total cpu time spent up to now is 17631.7 secs total energy = -374.72671512 Ry Harris-Foulkes estimate = -374.72676038 Ry estimated scf accuracy < 0.00009410 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 2.2 total cpu time spent up to now is 17940.2 secs total energy = -374.72673693 Ry Harris-Foulkes estimate = -374.72674674 Ry estimated scf accuracy < 0.00002927 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 2.0 total cpu time spent up to now is 18241.6 secs total energy = -374.72674182 Ry Harris-Foulkes estimate = -374.72674211 Ry estimated scf accuracy < 0.00000083 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 3.3 total cpu time spent up to now is 18613.5 secs total energy = -374.72674222 Ry Harris-Foulkes estimate = -374.72674222 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 18983.2 secs total energy = -374.72674223 Ry Harris-Foulkes estimate = -374.72674222 Ry estimated scf accuracy < 2.5E-09 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-12, avg # of iterations = 3.0 total cpu time spent up to now is 19333.8 secs total energy = -374.72674223 Ry Harris-Foulkes estimate = -374.72674223 Ry estimated scf accuracy < 3.2E-10 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-12, avg # of iterations = 2.6 total cpu time spent up to now is 19703.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7373 -35.9998 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8921 -14.8782 -14.8688 -9.8789 -4.5350 -1.8497 -1.2594 -0.8423 0.5746 0.9262 1.4798 3.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9838 0.8982 0.0471 0.0081 0.0002 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8925 -14.8787 -14.8666 -9.8424 -4.9541 -1.3446 -1.0796 -0.8728 0.0058 1.8493 2.5207 2.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9612 0.9090 0.3114 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7373 -35.9998 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8921 -14.8782 -14.8688 -9.8743 -4.5400 -1.8339 -1.3118 -0.9346 0.6741 0.9143 1.3204 2.8863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9877 0.9283 0.0300 0.0086 0.0006 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8925 -14.8787 -14.8666 -9.8391 -4.9431 -1.3763 -1.1957 -0.8157 -0.0289 1.7848 2.3610 2.7582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9776 0.8880 0.3373 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9798 -14.8925 -14.8787 -14.8666 -9.8358 -4.9319 -1.4046 -1.2559 -0.8668 0.0004 1.9411 2.4134 2.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9835 0.9070 0.3154 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7373 -35.9998 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8578 -4.7458 -1.6346 -1.2795 -0.7639 0.4571 1.0116 1.4524 2.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9854 0.8661 0.0764 0.0049 0.0002 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8570 -4.7459 -1.6270 -1.3731 -0.7963 0.1945 1.3381 2.4221 2.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9912 0.8801 0.1884 0.0006 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8587 -4.7675 -1.7315 -1.2847 -0.6783 0.2222 1.5102 2.4954 2.7772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9858 0.8239 0.1732 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8553 -4.7608 -1.7159 -1.3833 -0.7276 0.3678 1.2823 2.6102 2.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9917 0.8492 0.1067 0.0008 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7373 -35.9998 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8921 -14.8782 -14.8688 -9.8747 -4.5512 -1.8917 -1.5535 -0.8555 0.5549 1.3916 2.8249 3.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9970 0.9030 0.0512 0.0004 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8925 -14.8787 -14.8666 -9.8412 -4.9756 -1.3650 -1.1054 -0.7497 0.3718 1.4981 1.7949 2.2430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9655 0.8597 0.1052 0.0002 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7373 -35.9998 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8921 -14.8782 -14.8688 -9.8698 -4.5449 -1.8186 -1.3620 -1.0117 0.7430 0.8782 1.1905 2.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9907 0.9477 0.0215 0.0106 0.0016 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8921 -14.8782 -14.8688 -9.8709 -4.5116 -1.8734 -1.5457 -0.9513 0.4813 1.1185 2.4597 2.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9969 0.9329 0.0694 0.0025 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7373 -35.9998 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8921 -14.8782 -14.8688 -9.8749 -4.5237 -1.8555 -1.4170 -0.9039 0.4795 1.1897 1.8050 2.6549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9932 0.9192 0.0699 0.0016 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8608 -4.7617 -1.5990 -1.1936 -0.7568 0.1736 1.4610 1.6490 2.8337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9773 0.8629 0.2003 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7373 -35.9998 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8603 -4.7750 -1.5367 -1.2410 -0.7701 0.5248 1.0248 1.6091 2.6720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9821 0.8689 0.0581 0.0045 0.0001 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8925 -14.8787 -14.8666 -9.8385 -4.9540 -1.3655 -1.2164 -0.8025 0.1946 1.6831 2.0318 2.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9798 0.8827 0.1883 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9798 -14.8925 -14.8787 -14.8666 -9.8395 -4.9354 -1.3375 -1.2437 -0.8741 0.1084 1.5174 2.0676 2.7915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9824 0.9095 0.2404 0.0001 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9798 -14.8925 -14.8787 -14.8666 -9.8389 -4.9464 -1.3508 -1.2453 -0.8239 0.2802 1.4355 1.9610 2.3070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9825 0.8912 0.1441 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9798 -14.8923 -14.8784 -14.8677 -9.8530 -4.7513 -1.6867 -1.3161 -0.7514 0.2853 1.1044 1.7185 2.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9880 0.8605 0.1417 0.0028 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8536 -4.7389 -1.6647 -1.3951 -0.8425 0.2902 1.2879 2.1427 2.8989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9923 0.8983 0.1394 0.0008 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9798 -14.8923 -14.8784 -14.8677 -9.8534 -4.7420 -1.7012 -1.3479 -0.7177 0.4553 0.9683 1.3053 3.0315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9899 0.8443 0.0769 0.0063 0.0007 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9798 -14.8923 -14.8785 -14.8677 -9.8539 -4.7295 -1.6722 -1.4334 -0.8069 0.3612 1.1341 2.0046 2.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9938 0.8845 0.1092 0.0023 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9798 -14.8925 -14.8787 -14.8666 -9.8366 -4.9163 -1.3843 -1.3037 -0.9232 0.1860 1.4867 1.7814 2.6642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9871 0.9250 0.1931 0.0002 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8573 -4.7603 -1.5569 -1.2567 -0.8225 0.2519 1.2972 1.6742 2.4063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9835 0.8907 0.1578 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8784 -14.8677 -9.8559 -4.7714 -1.6136 -1.3015 -0.7325 0.5262 0.9881 1.5429 2.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9870 0.8515 0.0578 0.0056 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8565 -4.7527 -1.7158 -1.2655 -0.6858 0.2341 1.1239 1.7719 3.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9843 0.8279 0.1669 0.0024 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8565 -4.7541 -1.6296 -1.3915 -0.7981 0.4539 1.3859 1.8715 2.5910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9921 0.8809 0.0773 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8582 -4.7809 -1.6740 -1.3227 -0.7030 0.4520 1.5413 2.0090 2.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9884 0.8369 0.0779 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7373 -35.9998 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8921 -14.8782 -14.8688 -9.8723 -4.5478 -1.8534 -1.4627 -0.9533 0.6096 1.1142 1.8992 2.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9948 0.9335 0.0403 0.0026 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7373 -35.9998 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8921 -14.8782 -14.8688 -9.8728 -4.5314 -1.8839 -1.5369 -0.9275 0.5192 1.2421 2.7489 3.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9967 0.9263 0.0595 0.0011 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7373 -35.9997 -35.9960 -35.9772 -35.9568 -35.9539 -14.9826 -14.9799 -14.8923 -14.8785 -14.8677 -9.8556 -4.7569 -1.6817 -1.4107 -0.7130 0.3815 1.2041 2.0786 2.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9929 0.8419 0.1016 0.0014 0.0000 0.0000 the Fermi energy is -0.2308 ev ! total energy = -374.72674223 Ry Harris-Foulkes estimate = -374.72674223 Ry estimated scf accuracy < 1.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -327.11439453 Ry hartree contribution = 170.64218888 Ry xc contribution = -96.73147863 Ry ewald contribution = -121.49225480 Ry smearing contrib. (-TS) = -0.03080315 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00600105 0.00422804 -0.00063632 atom 2 type 2 force = 0.01448751 0.00885675 0.00876742 atom 3 type 3 force = -0.00848647 -0.01308479 -0.00813109 The non-local contrib. to forces atom 1 type 1 force = 0.01392789 -0.01152092 0.00053443 atom 2 type 2 force = 0.03121062 0.08893273 0.06528129 atom 3 type 3 force = -0.03208292 -0.05695426 -0.02316276 The ionic contribution to forces atom 1 type 1 force = 0.24261974 -0.21050579 0.05919061 atom 2 type 2 force = -3.50804679 -3.50694534 -2.95605810 atom 3 type 3 force = 3.26542705 3.71745112 2.89686749 The local contribution to forces atom 1 type 1 force = -0.26255054 0.22625380 -0.06036018 atom 2 type 2 force = 3.48067131 3.42393962 2.89698518 atom 3 type 3 force = -3.24204891 -3.67474970 -2.88232228 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.01064642 0.00293609 0.00254385 atom 3 type 3 force = 0.00022332 0.00117313 0.00048457 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = -0.00000650 -0.00000574 0.00000221 Total force = 0.017588 Total SCF correction = 0.000009 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -20.02 -0.00018871 -0.00000374 -0.00005107 -27.76 -0.55 -7.51 -0.00000374 -0.00008207 0.00002193 -0.55 -12.07 3.23 -0.00005107 0.00002193 -0.00013759 -7.51 3.23 -20.24 kinetic stress (kbar) 3431.16 -0.55 -6.53 -0.55 3446.08 6.07 -6.53 6.07 3435.20 local stress (kbar) -9742.09 -1017.77 -902.85 -1017.77 -996.16 -333.57 -902.85 -333.57 -376.78 nonloc. stress (kbar) 346.64 5.29 1.25 5.29 338.56 1.41 1.25 1.41 338.13 hartree stress (kbar) 7567.80 419.82 386.84 419.82 3691.13 172.26 386.84 172.26 3332.54 exc-cor stress (kbar) 2909.16 0.79 0.39 0.79 2905.96 -0.14 0.39 -0.14 2906.67 corecor stress (kbar) -4401.90 -0.17 -0.06 -0.17 -4401.75 -0.07 -0.06 -0.07 -4401.70 ewald stress (kbar) -138.52 592.04 513.45 592.04 -4995.89 157.27 513.45 157.27 -5254.29 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 6 number of bfgs steps = 5 energy old = -374.7255335199 Ry energy new = -374.7267422259 Ry CASE: energy _new < energy _old new trust radius = 0.1022660620 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.278425329 0.226084379 0.129627094 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 20033.2 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.2 total cpu time spent up to now is 20585.3 secs total energy = -374.72844394 Ry Harris-Foulkes estimate = -374.72853195 Ry estimated scf accuracy < 0.00020008 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 3.2 total cpu time spent up to now is 20923.6 secs total energy = -374.72844066 Ry Harris-Foulkes estimate = -374.72854758 Ry estimated scf accuracy < 0.00022195 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 2.2 total cpu time spent up to now is 21236.5 secs total energy = -374.72849161 Ry Harris-Foulkes estimate = -374.72851297 Ry estimated scf accuracy < 0.00006276 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 21542.1 secs total energy = -374.72850202 Ry Harris-Foulkes estimate = -374.72850266 Ry estimated scf accuracy < 0.00000185 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-09, avg # of iterations = 2.8 total cpu time spent up to now is 21881.0 secs total energy = -374.72850257 Ry Harris-Foulkes estimate = -374.72850257 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 3.4 total cpu time spent up to now is 22293.7 secs total energy = -374.72850260 Ry Harris-Foulkes estimate = -374.72850260 Ry estimated scf accuracy < 6.9E-09 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 22649.3 secs total energy = -374.72850260 Ry Harris-Foulkes estimate = -374.72850260 Ry estimated scf accuracy < 9.1E-10 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-12, avg # of iterations = 2.2 total cpu time spent up to now is 22986.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9532 -14.8626 -14.8497 -14.8413 -9.9003 -4.5183 -1.8764 -1.2869 -0.8516 0.5895 0.9330 1.5032 3.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9864 0.9040 0.0454 0.0081 0.0002 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8631 -14.8500 -14.8391 -9.8637 -4.9589 -1.3591 -1.0889 -0.8484 0.0163 1.8591 2.5340 2.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9639 0.9029 0.3088 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8626 -14.8497 -14.8413 -9.8959 -4.5225 -1.8603 -1.3368 -0.9491 0.6907 0.9310 1.3313 2.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9897 0.9342 0.0286 0.0082 0.0006 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8631 -14.8500 -14.8391 -9.8605 -4.9484 -1.3813 -1.2094 -0.7886 -0.0223 1.7861 2.3820 2.7651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9798 0.8798 0.3376 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8631 -14.8500 -14.8391 -9.8572 -4.9377 -1.3999 -1.2786 -0.8329 0.0013 1.9405 2.4355 2.5512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9858 0.8972 0.3198 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8792 -4.7423 -1.6401 -1.3036 -0.7579 0.4728 1.0163 1.4489 2.8022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9876 0.8665 0.0737 0.0050 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8784 -4.7425 -1.6406 -1.3860 -0.7915 0.2104 1.3396 2.4548 2.8639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9922 0.8810 0.1833 0.0006 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8801 -4.7636 -1.7416 -1.3014 -0.6788 0.2365 1.5204 2.5214 2.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9875 0.8278 0.1693 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8767 -4.7571 -1.7221 -1.4008 -0.7266 0.3769 1.2934 2.6358 2.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9928 0.8520 0.1058 0.0008 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9532 -14.8626 -14.8497 -14.8413 -9.8962 -4.5344 -1.9122 -1.5795 -0.8705 0.5775 1.4211 2.8184 3.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9976 0.9106 0.0479 0.0003 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8631 -14.8500 -14.8391 -9.8625 -4.9806 -1.3794 -1.1136 -0.7203 0.3788 1.5060 1.8267 2.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9678 0.8489 0.1051 0.0002 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8626 -14.8497 -14.8413 -9.8914 -4.5268 -1.8445 -1.3845 -1.0310 0.7616 0.9015 1.1925 2.8974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9921 0.9533 0.0202 0.0097 0.0016 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8626 -14.8497 -14.8413 -9.8924 -4.4950 -1.8986 -1.5670 -0.9639 0.5060 1.1447 2.4644 2.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9974 0.9380 0.0646 0.0022 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8626 -14.8497 -14.8413 -9.8963 -4.5070 -1.8820 -1.4404 -0.9152 0.5008 1.2118 1.8079 2.6649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9943 0.9246 0.0660 0.0014 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8822 -4.7579 -1.6095 -1.2151 -0.7527 0.1848 1.4709 1.6502 2.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9803 0.8642 0.1978 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8816 -4.7715 -1.5443 -1.2636 -0.7670 0.5390 1.0299 1.6165 2.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9847 0.8706 0.0564 0.0046 0.0001 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8631 -14.8500 -14.8391 -9.8599 -4.9594 -1.3744 -1.2271 -0.7710 0.2002 1.6817 2.0347 2.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9815 0.8723 0.1890 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8631 -14.8500 -14.8391 -9.8608 -4.9408 -1.3472 -1.2528 -0.8475 0.1200 1.5169 2.0620 2.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9838 0.9026 0.2373 0.0001 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8631 -14.8500 -14.8391 -9.8603 -4.9519 -1.3606 -1.2533 -0.7961 0.2908 1.4426 1.9642 2.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9838 0.8829 0.1423 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8745 -4.7474 -1.6904 -1.3378 -0.7489 0.2906 1.1141 1.7176 2.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9897 0.8625 0.1424 0.0027 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8750 -4.7358 -1.6714 -1.4142 -0.8356 0.3041 1.2917 2.1583 2.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9933 0.8982 0.1362 0.0008 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8749 -4.7380 -1.7050 -1.3689 -0.7158 0.4719 0.9696 1.3019 3.0944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9913 0.8468 0.0740 0.0065 0.0008 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8754 -4.7264 -1.6788 -1.4518 -0.8001 0.3816 1.1310 2.0101 2.6470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9947 0.8845 0.1040 0.0024 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8631 -14.8500 -14.8390 -9.8580 -4.9223 -1.3812 -1.3212 -0.8963 0.1993 1.4892 1.7762 2.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9887 0.9189 0.1895 0.0002 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8787 -4.7568 -1.5654 -1.2774 -0.8184 0.2630 1.3031 1.6796 2.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9857 0.8918 0.1557 0.0008 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8773 -4.7675 -1.6185 -1.3221 -0.7336 0.5406 0.9917 1.5466 2.5890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9888 0.8553 0.0560 0.0058 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8780 -4.7485 -1.7216 -1.2872 -0.6846 0.2427 1.1332 1.7680 3.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9865 0.8309 0.1660 0.0024 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8779 -4.7510 -1.6359 -1.4114 -0.7926 0.4725 1.3911 1.8773 2.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9932 0.8815 0.0739 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8796 -4.7773 -1.6821 -1.3403 -0.7039 0.4692 1.5530 2.0105 2.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9899 0.8408 0.0748 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8626 -14.8497 -14.8413 -9.8938 -4.5303 -1.8765 -1.4869 -0.9699 0.6261 1.1438 1.8972 2.8959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9957 0.9395 0.0386 0.0022 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8626 -14.8497 -14.8413 -9.8943 -4.5147 -1.9065 -1.5605 -0.9418 0.5432 1.2689 2.7687 3.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9973 0.9322 0.0554 0.0010 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7451 -36.0064 -36.0028 -35.9815 -35.9612 -35.9577 -14.9559 -14.9531 -14.8628 -14.8499 -14.8402 -9.8770 -4.7532 -1.6902 -1.4253 -0.7134 0.3992 1.2092 2.0826 2.6903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9937 0.8456 0.0976 0.0014 0.0000 0.0000 the Fermi energy is -0.2239 ev ! total energy = -374.72850260 Ry Harris-Foulkes estimate = -374.72850260 Ry estimated scf accuracy < 4.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -328.29389659 Ry hartree contribution = 171.24114454 Ry xc contribution = -96.73838417 Ry ewald contribution = -120.90712364 Ry smearing contrib. (-TS) = -0.03024273 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00573134 0.00419419 -0.00025620 atom 2 type 2 force = 0.01441836 0.00788364 0.00830980 atom 3 type 3 force = -0.00868702 -0.01207783 -0.00805360 The non-local contrib. to forces atom 1 type 1 force = 0.01338448 -0.01140184 -0.00037884 atom 2 type 2 force = 0.03118655 0.08504601 0.06201116 atom 3 type 3 force = -0.03629018 -0.05478644 -0.02287206 The ionic contribution to forces atom 1 type 1 force = 0.23461219 -0.21335481 0.04107519 atom 2 type 2 force = -3.85505264 -3.51403121 -2.99655766 atom 3 type 3 force = 3.62044045 3.72738602 2.95548247 The local contribution to forces atom 1 type 1 force = -0.25373100 0.22894502 -0.04095069 atom 2 type 2 force = 3.82615827 3.43355667 2.93991536 atom 3 type 3 force = -3.59301105 -3.68572134 -2.94111102 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.01211421 0.00332235 0.00291571 atom 3 type 3 force = 0.00019296 0.00104851 0.00045293 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = -0.00002154 -0.00001015 -0.00000499 Total force = 0.016917 Total SCF correction = 0.000024 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -19.47 -0.00018127 -0.00000261 -0.00005030 -26.67 -0.38 -7.40 -0.00000261 -0.00007807 0.00002470 -0.38 -11.48 3.63 -0.00005030 0.00002470 -0.00013775 -7.40 3.63 -20.26 kinetic stress (kbar) 3431.49 -0.81 -6.65 -0.81 3447.32 6.55 -6.65 6.55 3435.50 local stress (kbar) -9987.17 -1065.38 -960.68 -1065.38 -892.03 -272.45 -960.68 -272.45 -337.41 nonloc. stress (kbar) 347.41 5.54 1.61 5.54 338.62 1.61 1.61 1.61 337.92 hartree stress (kbar) 7674.19 438.40 410.07 438.40 3649.89 144.70 410.07 144.70 3318.61 exc-cor stress (kbar) 2909.09 0.82 0.44 0.82 2905.73 -0.15 0.44 -0.15 2906.46 corecor stress (kbar) -4401.93 -0.19 -0.07 -0.19 -4401.75 -0.08 -0.07 -0.08 -4401.69 ewald stress (kbar) 0.25 621.23 547.88 621.23 -5059.27 123.44 547.88 123.44 -5279.65 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 7 number of bfgs steps = 6 energy old = -374.7267422259 Ry energy new = -374.7285026001 Ry CASE: energy _new < energy _old new trust radius = 0.1533990930 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.282630303 0.213310623 0.132277310 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 23318.0 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.5 total cpu time spent up to now is 23936.4 secs total energy = -374.73082483 Ry Harris-Foulkes estimate = -374.73104578 Ry estimated scf accuracy < 0.00046870 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 3.3 total cpu time spent up to now is 24293.3 secs total energy = -374.73082120 Ry Harris-Foulkes estimate = -374.73107135 Ry estimated scf accuracy < 0.00051524 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 2.3 total cpu time spent up to now is 24615.9 secs total energy = -374.73093925 Ry Harris-Foulkes estimate = -374.73098468 Ry estimated scf accuracy < 0.00012999 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 24924.5 secs total energy = -374.73096143 Ry Harris-Foulkes estimate = -374.73096293 Ry estimated scf accuracy < 0.00000428 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 2.6 total cpu time spent up to now is 25255.5 secs total energy = -374.73096254 Ry Harris-Foulkes estimate = -374.73096255 Ry estimated scf accuracy < 0.00000010 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-10, avg # of iterations = 3.5 total cpu time spent up to now is 25679.5 secs total energy = -374.73096261 Ry Harris-Foulkes estimate = -374.73096261 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 26036.4 secs total energy = -374.73096261 Ry Harris-Foulkes estimate = -374.73096261 Ry estimated scf accuracy < 2.4E-09 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-12, avg # of iterations = 2.2 total cpu time spent up to now is 26380.1 secs total energy = -374.73096261 Ry Harris-Foulkes estimate = -374.73096261 Ry estimated scf accuracy < 1.3E-10 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-13, avg # of iterations = 3.1 total cpu time spent up to now is 26774.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8183 -14.8087 -14.7996 -9.9357 -4.4948 -1.9120 -1.3300 -0.8717 0.6128 0.9456 1.5443 3.2146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9899 0.9145 0.0430 0.0080 0.0001 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8190 -14.8081 -14.7977 -9.8993 -4.9664 -1.3851 -1.1035 -0.8078 0.0329 1.8712 2.5405 2.6184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9679 0.8918 0.3044 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8183 -14.8087 -14.7996 -9.9314 -4.4980 -1.8955 -1.3763 -0.9758 0.7162 0.9561 1.3548 2.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9922 0.9435 0.0267 0.0075 0.0006 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8190 -14.8081 -14.7977 -9.8961 -4.9565 -1.3953 -1.2284 -0.7444 -0.0107 1.7844 2.4102 2.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9826 0.8652 0.3369 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9121 -14.8190 -14.8080 -14.7977 -9.8929 -4.9466 -1.3976 -1.3127 -0.7787 0.0048 1.9336 2.4516 2.5655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9889 0.8801 0.3252 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8187 -14.8083 -14.7987 -9.9147 -4.7380 -1.6458 -1.3416 -0.7530 0.4975 1.0253 1.4470 2.8554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9905 0.8691 0.0698 0.0050 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8187 -14.8083 -14.7987 -9.9140 -4.7386 -1.6608 -1.4046 -0.7880 0.2353 1.3463 2.4966 2.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9934 0.8839 0.1755 0.0006 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8187 -14.8083 -14.7987 -9.9157 -4.7588 -1.7561 -1.3257 -0.6835 0.2588 1.5403 2.5535 2.7778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9896 0.8359 0.1632 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8187 -14.8083 -14.7987 -9.9123 -4.7526 -1.7312 -1.4268 -0.7287 0.3917 1.3142 2.6675 2.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9942 0.8580 0.1043 0.0007 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8183 -14.8087 -14.7996 -9.9317 -4.5107 -1.9392 -1.6192 -0.8975 0.6126 1.4709 2.8077 3.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9983 0.9226 0.0430 0.0002 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8190 -14.8081 -14.7977 -9.8981 -4.9883 -1.4049 -1.1256 -0.6732 0.3898 1.5185 1.8728 2.2451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9711 0.8305 0.1050 0.0002 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8183 -14.8087 -14.7996 -9.9271 -4.5012 -1.8792 -1.4203 -1.0639 0.7889 0.9378 1.2009 2.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9940 0.9615 0.0186 0.0084 0.0016 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8183 -14.8087 -14.7996 -9.9279 -4.4718 -1.9325 -1.5996 -0.9882 0.5457 1.1885 2.4613 2.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9980 0.9464 0.0573 0.0018 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8183 -14.8087 -14.7996 -9.9318 -4.4836 -1.9174 -1.4768 -0.9377 0.5343 1.2494 1.8141 2.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9957 0.9340 0.0601 0.0012 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8187 -14.8083 -14.7987 -9.9177 -4.7532 -1.6235 -1.2480 -0.7507 0.2027 1.4871 1.6555 2.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9843 0.8681 0.1936 0.0002 0.0001 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8187 -14.8083 -14.7987 -9.9171 -4.7672 -1.5540 -1.2981 -0.7666 0.5610 1.0378 1.6325 2.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9879 0.8750 0.0538 0.0047 0.0001 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8190 -14.8081 -14.7977 -9.8955 -4.9676 -1.3945 -1.2407 -0.7208 0.2101 1.6772 2.0370 2.4794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9837 0.8543 0.1894 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8190 -14.8081 -14.7977 -9.8965 -4.9492 -1.3702 -1.2628 -0.8033 0.1384 1.5150 2.0515 2.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9854 0.8900 0.2324 0.0002 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8190 -14.8080 -14.7977 -9.8959 -4.9603 -1.3832 -1.2622 -0.7503 0.3077 1.4522 1.9662 2.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9854 0.8679 0.1394 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8187 -14.8083 -14.7987 -9.9102 -4.7425 -1.6943 -1.3720 -0.7492 0.3007 1.1324 1.7171 2.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9920 0.8674 0.1427 0.0026 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8187 -14.8083 -14.7987 -9.9106 -4.7321 -1.6816 -1.4417 -0.8286 0.3259 1.3020 2.1780 2.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9947 0.8996 0.1312 0.0008 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9121 -14.8187 -14.8083 -14.7987 -9.9105 -4.7333 -1.7084 -1.4025 -0.7170 0.4981 0.9763 1.2976 3.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9933 0.8525 0.0696 0.0067 0.0008 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8187 -14.8083 -14.7987 -9.9110 -4.7229 -1.6879 -1.4791 -0.7935 0.4135 1.1310 2.0169 2.6768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9957 0.8862 0.0963 0.0026 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9121 -14.8190 -14.8080 -14.7977 -9.8937 -4.9316 -1.3847 -1.3454 -0.8503 0.2205 1.4900 1.7685 2.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9907 0.9073 0.1836 0.0002 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8187 -14.8083 -14.7987 -9.9143 -4.7524 -1.5770 -1.3092 -0.8165 0.2810 1.3147 1.6893 2.4677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9886 0.8951 0.1521 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8187 -14.8083 -14.7987 -9.9130 -4.7627 -1.6243 -1.3542 -0.7393 0.5633 0.9999 1.5548 2.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9912 0.8629 0.0532 0.0058 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8187 -14.8083 -14.7987 -9.9136 -4.7434 -1.7283 -1.3216 -0.6869 0.2573 1.1513 1.7637 3.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9894 0.8376 0.1640 0.0023 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8187 -14.8083 -14.7987 -9.9135 -4.7474 -1.6452 -1.4404 -0.7881 0.5010 1.4030 1.8854 2.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9946 0.8840 0.0688 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9151 -14.9122 -14.8187 -14.8083 -14.7987 -9.9151 -4.7728 -1.6944 -1.3652 -0.7091 0.4958 1.5750 2.0131 2.3983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9917 0.8487 0.0702 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8183 -14.8087 -14.7996 -9.9294 -4.5057 -1.9071 -1.5248 -0.9990 0.6517 1.1919 1.8955 2.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9968 0.9488 0.0361 0.0017 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8183 -14.8087 -14.7996 -9.9298 -4.4913 -1.9368 -1.5967 -0.9677 0.5807 1.3140 2.7855 3.0433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9980 0.9416 0.0494 0.0007 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7567 -36.0179 -36.0142 -35.9890 -35.9691 -35.9646 -14.9150 -14.9122 -14.8187 -14.8083 -14.7987 -9.9126 -4.7488 -1.7028 -1.4469 -0.7177 0.4270 1.2211 2.0877 2.7248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9948 0.8529 0.0916 0.0014 0.0000 0.0000 the Fermi energy is -0.2132 ev ! total energy = -374.73096261 Ry Harris-Foulkes estimate = -374.73096261 Ry estimated scf accuracy < 2.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -330.13709048 Ry hartree contribution = 172.17607913 Ry xc contribution = -96.74944957 Ry ewald contribution = -119.99114913 Ry smearing contrib. (-TS) = -0.02935255 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00531305 0.00406072 0.00030537 atom 2 type 2 force = 0.01348617 0.00626455 0.00749091 atom 3 type 3 force = -0.00817312 -0.01032527 -0.00779628 The non-local contrib. to forces atom 1 type 1 force = 0.01257513 -0.01102217 -0.00168978 atom 2 type 2 force = 0.02962340 0.07831515 0.05606619 atom 3 type 3 force = -0.04259268 -0.05094311 -0.02234792 The ionic contribution to forces atom 1 type 1 force = 0.22266824 -0.21418371 0.01388315 atom 2 type 2 force = -4.41193869 -3.51496730 -3.05266041 atom 3 type 3 force = 4.18927044 3.72915100 3.03877726 The local contribution to forces atom 1 type 1 force = -0.24055785 0.22926886 -0.01189156 atom 2 type 2 force = 4.38126063 3.43897677 3.00056765 atom 3 type 3 force = -4.15499524 -3.68941969 -3.02461719 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.01454574 0.00392960 0.00353184 atom 3 type 3 force = 0.00012855 0.00088036 0.00039175 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 3 force = 0.00001416 0.00000795 -0.00000291 Total force = 0.015303 Total SCF correction = 0.000016 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -18.53 -0.00016757 -0.00000030 -0.00004831 -24.65 -0.04 -7.11 -0.00000030 -0.00007232 0.00002873 -0.04 -10.64 4.23 -0.00004831 0.00002873 -0.00013796 -7.11 4.23 -20.29 kinetic stress (kbar) 3432.05 -1.24 -6.83 -1.24 3449.28 7.27 -6.83 7.27 3436.01 local stress (kbar) -10356.42 -1132.77 -1044.35 -1132.77 -738.89 -179.86 -1044.35 -179.86 -280.04 nonloc. stress (kbar) 348.73 5.91 2.18 5.91 338.73 1.92 2.18 1.92 337.59 hartree stress (kbar) 7833.64 464.35 443.30 464.35 3590.06 103.01 443.30 103.01 3298.94 exc-cor stress (kbar) 2908.98 0.87 0.51 0.87 2905.36 -0.16 0.51 -0.16 2906.11 corecor stress (kbar) -4401.97 -0.20 -0.10 -0.20 -4401.74 -0.09 -0.10 -0.09 -4401.66 ewald stress (kbar) 210.34 663.04 598.19 663.04 -5153.44 72.14 598.19 72.14 -5317.24 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 8 number of bfgs steps = 7 energy old = -374.7285026001 Ry energy new = -374.7309626105 Ry CASE: energy _new < energy _old new trust radius = 0.2300986396 bohr new conv_thr = 0.0000000001 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.288826805 0.194180138 0.136256669 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 27107.1 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.9 total cpu time spent up to now is 27780.8 secs total energy = -374.73369208 Ry Harris-Foulkes estimate = -374.73424290 Ry estimated scf accuracy < 0.00109705 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 3.4 total cpu time spent up to now is 28141.4 secs total energy = -374.73370389 Ry Harris-Foulkes estimate = -374.73427968 Ry estimated scf accuracy < 0.00117109 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 2.5 total cpu time spent up to now is 28459.9 secs total energy = -374.73397288 Ry Harris-Foulkes estimate = -374.73406440 Ry estimated scf accuracy < 0.00025168 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 28770.3 secs total energy = -374.73401776 Ry Harris-Foulkes estimate = -374.73402141 Ry estimated scf accuracy < 0.00001008 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 2.6 total cpu time spent up to now is 29099.5 secs total energy = -374.73402021 Ry Harris-Foulkes estimate = -374.73402025 Ry estimated scf accuracy < 0.00000022 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-10, avg # of iterations = 3.2 total cpu time spent up to now is 29530.8 secs total energy = -374.73402035 Ry Harris-Foulkes estimate = -374.73402036 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 29932.2 secs total energy = -374.73402036 Ry Harris-Foulkes estimate = -374.73402037 Ry estimated scf accuracy < 5.8E-09 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 2.3 total cpu time spent up to now is 30279.3 secs total energy = -374.73402036 Ry Harris-Foulkes estimate = -374.73402036 Ry estimated scf accuracy < 3.9E-10 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-12, avg # of iterations = 3.0 total cpu time spent up to now is 30649.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8503 -14.7583 -14.7498 -14.7366 -9.9965 -4.4642 -1.9541 -1.3989 -0.9152 0.6491 0.9700 1.6191 3.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9938 0.9326 0.0395 0.0077 0.0001 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8532 -14.8502 -14.7582 -14.7484 -14.7357 -9.9612 -4.9780 -1.4335 -1.1269 -0.7388 0.0595 1.8839 2.5493 2.6772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9735 0.8705 0.2977 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7498 -14.7366 -9.9924 -4.4659 -1.9371 -1.4400 -1.0263 0.7545 0.9933 1.4060 2.9967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9952 0.9579 0.0241 0.0067 0.0004 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8532 -14.8502 -14.7582 -14.7483 -14.7356 -9.9581 -4.9689 -1.4324 -1.2525 -0.6706 0.0106 1.7742 2.4447 2.7810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9860 0.8382 0.3339 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7483 -14.7356 -9.9550 -4.9598 -1.4168 -1.3526 -0.6906 0.0146 1.9085 2.4573 2.6013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9919 0.8481 0.3308 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7490 -14.7361 -9.9762 -4.7344 -1.6490 -1.4019 -0.7556 0.5370 1.0423 1.4531 2.9151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9939 0.8777 0.0638 0.0050 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7490 -14.7362 -9.9754 -4.7352 -1.6931 -1.4289 -0.7914 0.2750 1.3665 2.5434 2.8518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9948 0.8922 0.1638 0.0006 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8532 -14.8502 -14.7582 -14.7491 -14.7362 -9.9771 -4.7542 -1.7786 -1.3594 -0.6993 0.2942 1.5812 2.5874 2.7809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9922 0.8524 0.1542 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7490 -14.7361 -9.9739 -4.7483 -1.7465 -1.4633 -0.7396 0.4163 1.3546 2.7013 2.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9958 0.8708 0.1016 0.0006 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7498 -14.7366 -9.9926 -4.4801 -1.9704 -1.6803 -0.9483 0.6672 1.5570 2.7899 3.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9990 0.9411 0.0364 0.0001 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8532 -14.8502 -14.7582 -14.7484 -14.7356 -9.9601 -4.9999 -1.4522 -1.1447 -0.5964 0.4068 1.5391 1.9375 2.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9757 0.7975 0.1051 0.0002 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7498 -14.7366 -9.9882 -4.4676 -1.9203 -1.4787 -1.1217 0.8279 0.9922 1.2278 3.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9962 0.9729 0.0167 0.0068 0.0015 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7498 -14.7366 -9.9889 -4.4421 -1.9739 -1.6495 -1.0366 0.6107 1.2631 2.4420 3.0093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9987 0.9597 0.0468 0.0012 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7498 -14.7366 -9.9927 -4.4534 -1.9596 -1.5345 -0.9839 0.5879 1.3140 1.8286 2.6697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9973 0.9493 0.0516 0.0008 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8532 -14.8502 -14.7582 -14.7491 -14.7362 -9.9791 -4.7488 -1.6422 -1.2978 -0.7579 0.2324 1.5133 1.6727 2.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9890 0.8787 0.1867 0.0002 0.0001 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7491 -14.7361 -9.9785 -4.7630 -1.5677 -1.3490 -0.7762 0.5955 1.0508 1.6682 2.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9917 0.8862 0.0500 0.0048 0.0001 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7483 -14.7356 -9.9576 -4.9800 -1.4391 -1.2574 -0.6392 0.2283 1.6652 2.0362 2.5510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9863 0.8216 0.1890 0.0001 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7483 -14.7356 -9.9585 -4.9620 -1.4204 -1.2740 -0.7276 0.1679 1.5097 2.0323 2.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9875 0.8655 0.2248 0.0002 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7483 -14.7356 -9.9580 -4.9732 -1.4316 -1.2727 -0.6728 0.3344 1.4643 1.9640 2.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9874 0.8393 0.1352 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7490 -14.7361 -9.9718 -4.7378 -1.6974 -1.4266 -0.7587 0.3208 1.1683 1.7179 2.7325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9947 0.8790 0.1414 0.0023 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7490 -14.7361 -9.9722 -4.7292 -1.7005 -1.4786 -0.8263 0.3607 1.3275 2.1996 2.9054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9962 0.9050 0.1236 0.0008 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7490 -14.7361 -9.9722 -4.7290 -1.7087 -1.4574 -0.7280 0.5401 0.9969 1.2935 3.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9956 0.8657 0.0630 0.0066 0.0010 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7490 -14.7361 -9.9726 -4.7203 -1.7035 -1.5167 -0.7924 0.4640 1.1407 2.0255 2.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9970 0.8925 0.0851 0.0027 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8501 -14.7582 -14.7483 -14.7356 -9.9558 -4.9457 -1.4257 -1.3593 -0.7698 0.2544 1.4831 1.7598 2.6565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9922 0.8836 0.1746 0.0002 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7490 -14.7361 -9.9758 -4.7481 -1.5943 -1.3564 -0.8230 0.3111 1.3385 1.7077 2.5133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9921 0.9038 0.1460 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7490 -14.7361 -9.9745 -4.7579 -1.6321 -1.4032 -0.7568 0.5994 1.0184 1.5731 2.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9940 0.8782 0.0491 0.0058 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7490 -14.7361 -9.9751 -4.7384 -1.7348 -1.3760 -0.6997 0.2823 1.1877 1.7605 3.2431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9929 0.8526 0.1601 0.0020 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7490 -14.7361 -9.9750 -4.7445 -1.6626 -1.4786 -0.7901 0.5453 1.4301 1.8968 2.6765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9962 0.8917 0.0617 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8532 -14.8502 -14.7582 -14.7491 -14.7361 -9.9766 -4.7685 -1.7161 -1.3973 -0.7256 0.5371 1.6175 2.0187 2.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9938 0.8646 0.0638 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7498 -14.7366 -9.9904 -4.4737 -1.9430 -1.5847 -1.0517 0.6917 1.2713 1.8966 2.9579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9981 0.9624 0.0325 0.0011 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7583 -14.7498 -14.7366 -9.9908 -4.4612 -1.9729 -1.6523 -1.0169 0.6397 1.3911 2.7903 3.0258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988 0.9561 0.0412 0.0005 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7728 -36.0392 -36.0346 -36.0038 -35.9842 -35.9783 -14.8531 -14.8502 -14.7582 -14.7490 -14.7361 -9.9742 -4.7449 -1.7239 -1.4759 -0.7324 0.4715 1.2481 2.0943 2.7601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9961 0.8677 0.0827 0.0013 0.0000 0.0000 the Fermi energy is -0.1958 ev ! total energy = -374.73402036 Ry Harris-Foulkes estimate = -374.73402036 Ry estimated scf accuracy < 6.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -333.06590920 Ry hartree contribution = 173.65858017 Ry xc contribution = -96.76764989 Ry ewald contribution = -118.53111115 Ry smearing contrib. (-TS) = -0.02793029 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00469762 0.00372454 0.00108581 atom 2 type 2 force = 0.00984200 0.00347933 0.00592874 atom 3 type 3 force = -0.00514438 -0.00720388 -0.00701455 The non-local contrib. to forces atom 1 type 1 force = 0.01133833 -0.01011443 -0.00346064 atom 2 type 2 force = 0.02306855 0.06639856 0.04496546 atom 3 type 3 force = -0.05194549 -0.04409514 -0.02150576 The ionic contribution to forces atom 1 type 1 force = 0.20491195 -0.20830557 -0.02665159 atom 2 type 2 force = -5.32594817 -3.48995681 -3.12416634 atom 3 type 3 force = 5.12103621 3.69826238 3.15081793 The local contribution to forces atom 1 type 1 force = -0.22094375 0.22215048 0.03119684 atom 2 type 2 force = 5.29383790 3.42209758 3.08055970 atom 3 type 3 force = -5.07414581 -3.66196534 -3.13660855 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.01889796 0.00492906 0.00459713 atom 3 type 3 force = -0.00011380 0.00057824 0.00028349 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 3 force = 0.00002832 0.00002120 -0.00000134 Total force = 0.011294 Total SCF correction = 0.000035 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -16.82 -0.00014048 0.00000464 -0.00004323 -20.67 0.68 -6.36 0.00000464 -0.00006431 0.00003452 0.68 -9.46 5.08 -0.00004323 0.00003452 -0.00013813 -6.36 5.08 -20.32 kinetic stress (kbar) 3433.00 -1.93 -7.12 -1.93 3452.46 8.32 -7.12 8.32 3436.98 local stress (kbar) -10913.93 -1219.43 -1159.13 -1219.43 -516.31 -38.74 -1159.13 -38.74 -197.45 nonloc. stress (kbar) 351.14 6.41 3.02 6.41 338.92 2.36 3.02 2.36 337.12 hartree stress (kbar) 8072.22 496.80 487.93 496.80 3505.07 39.62 487.93 39.62 3272.12 exc-cor stress (kbar) 2908.79 0.92 0.60 0.92 2904.76 -0.18 0.60 -0.18 2905.55 corecor stress (kbar) -4402.05 -0.23 -0.14 -0.23 -4401.73 -0.11 -0.14 -0.11 -4401.62 ewald stress (kbar) 530.16 718.13 668.47 718.13 -5292.63 -6.20 668.47 -6.20 -5373.03 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 9 number of bfgs steps = 8 energy old = -374.7309626105 Ry energy new = -374.7340203648 Ry CASE: energy _new < energy _old new trust radius = 0.3451479593 bohr new conv_thr = 7.2E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.298198979 0.165426355 0.141974611 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 30973.2 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.9 total cpu time spent up to now is 31657.6 secs total energy = -374.73538132 Ry Harris-Foulkes estimate = -374.73671680 Ry estimated scf accuracy < 0.00255050 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-06, avg # of iterations = 3.4 total cpu time spent up to now is 32020.4 secs total energy = -374.73548276 Ry Harris-Foulkes estimate = -374.73677515 Ry estimated scf accuracy < 0.00258646 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-06, avg # of iterations = 2.4 total cpu time spent up to now is 32337.6 secs total energy = -374.73608073 Ry Harris-Foulkes estimate = -374.73624323 Ry estimated scf accuracy < 0.00042001 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 2.4 total cpu time spent up to now is 32642.3 secs total energy = -374.73616186 Ry Harris-Foulkes estimate = -374.73617072 Ry estimated scf accuracy < 0.00002335 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-08, avg # of iterations = 2.7 total cpu time spent up to now is 32963.6 secs total energy = -374.73616726 Ry Harris-Foulkes estimate = -374.73616738 Ry estimated scf accuracy < 0.00000051 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 3.2 total cpu time spent up to now is 33373.3 secs total energy = -374.73616755 Ry Harris-Foulkes estimate = -374.73616757 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 33740.8 secs total energy = -374.73616757 Ry Harris-Foulkes estimate = -374.73616758 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 2.3 total cpu time spent up to now is 34081.8 secs total energy = -374.73616758 Ry Harris-Foulkes estimate = -374.73616758 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-12, avg # of iterations = 3.0 total cpu time spent up to now is 34445.7 secs total energy = -374.73616758 Ry Harris-Foulkes estimate = -374.73616758 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-13, avg # of iterations = 3.0 total cpu time spent up to now is 34819.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7609 -14.7015 -14.6619 -14.6507 -10.1051 -4.4318 -1.9886 -1.5112 -1.0079 0.7036 1.0194 1.7581 3.2399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9975 0.9604 0.0357 0.0070 0.0000 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0160 -36.0083 -14.7638 -14.7608 -14.6986 -14.6615 -14.6503 -10.0738 -4.9951 -1.5253 -1.1688 -0.6204 0.1024 1.8927 2.5634 2.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9817 0.8288 0.2900 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7015 -14.6619 -14.6507 -10.1013 -4.4313 -1.9717 -1.5452 -1.1238 0.8083 1.0513 1.5147 3.0260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9980 0.9770 0.0217 0.0058 0.0002 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0160 -36.0083 -14.7638 -14.7608 -14.6987 -14.6615 -14.6503 -10.0709 -4.9869 -1.5188 -1.2862 -0.5453 0.0509 1.7439 2.4806 2.7838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9902 0.7862 0.3277 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0160 -36.0083 -14.7637 -14.7607 -14.6987 -14.6615 -14.6503 -10.0679 -4.9786 -1.5072 -1.3791 -0.5444 0.0400 1.8391 2.4742 2.6437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9942 0.7856 0.3360 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0869 -4.7350 -1.6504 -1.4941 -0.7813 0.6016 1.0732 1.4848 2.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9972 0.9004 0.0558 0.0051 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0862 -4.7360 -1.7537 -1.4530 -0.8145 0.3398 1.4175 2.5853 2.8513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9963 0.9120 0.1476 0.0005 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7638 -14.7608 -14.7001 -14.6617 -14.6505 -10.0878 -4.7533 -1.8211 -1.3991 -0.7412 0.3512 1.6659 2.6161 2.7852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9949 0.8850 0.1422 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0848 -4.7478 -1.7839 -1.5046 -0.7712 0.4582 1.4328 2.7249 2.7810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9973 0.8967 0.0980 0.0005 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7609 -14.7015 -14.6619 -14.6507 -10.1016 -4.4479 -1.9959 -1.7720 -1.0457 0.7521 1.7082 2.7590 3.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9996 0.9666 0.0285 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0160 -36.0083 -14.7638 -14.7608 -14.6987 -14.6615 -14.6503 -10.0728 -5.0163 -1.5408 -1.1805 -0.4692 0.4319 1.5768 2.0231 2.1993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9827 0.7373 0.1078 0.0001 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7015 -14.6619 -14.6507 -10.0975 -4.4308 -1.9547 -1.5758 -1.2260 0.8804 1.0655 1.3049 3.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9983 0.9864 0.0150 0.0053 0.0011 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7015 -14.6619 -14.6507 -10.0979 -4.4119 -2.0148 -1.7224 -1.1333 0.7174 1.3914 2.3964 3.0044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9994 0.9781 0.0335 0.0006 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7609 -14.7015 -14.6619 -14.6507 -10.1016 -4.4221 -1.9968 -1.6257 -1.0785 0.6728 1.4224 1.8667 2.6561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988 0.9714 0.0410 0.0005 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7638 -14.7608 -14.7001 -14.6617 -14.6505 -10.0897 -4.7480 -1.6746 -1.3651 -0.7916 0.2835 1.5517 1.7248 3.0300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9937 0.9041 0.1763 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0892 -4.7621 -1.6023 -1.4087 -0.8126 0.6497 1.0749 1.7465 2.9114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9952 0.9113 0.0454 0.0050 0.0000 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0160 -36.0083 -14.7637 -14.7608 -14.6987 -14.6615 -14.6503 -10.0704 -4.9976 -1.5296 -1.2854 -0.5044 0.2625 1.6373 2.0260 2.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9901 0.7606 0.1878 0.0001 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0160 -36.0083 -14.7637 -14.7608 -14.6986 -14.6615 -14.6503 -10.0712 -4.9810 -1.5178 -1.2963 -0.5958 0.2152 1.4959 1.9998 3.0188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9907 0.8155 0.2154 0.0003 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0160 -36.0083 -14.7637 -14.7608 -14.6987 -14.6615 -14.6503 -10.0707 -4.9917 -1.5257 -1.2947 -0.5395 0.3763 1.4766 1.9536 2.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9906 0.7826 0.1308 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0829 -4.7364 -1.7051 -1.5096 -0.7897 0.3618 1.2383 1.7217 2.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9974 0.9034 0.1373 0.0018 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0831 -4.7303 -1.7486 -1.5158 -0.8387 0.4174 1.3861 2.2202 2.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9975 0.9197 0.1135 0.0006 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0832 -4.7287 -1.7063 -1.5453 -0.7621 0.6078 1.0503 1.2932 3.3087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9980 0.8932 0.0544 0.0058 0.0012 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0835 -4.7226 -1.7466 -1.5534 -0.8083 0.5451 1.1748 2.0384 2.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9981 0.9099 0.0703 0.0027 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0160 -36.0083 -14.7637 -14.7607 -14.6987 -14.6615 -14.6503 -10.0686 -4.9665 -1.5231 -1.3747 -0.6268 0.3087 1.4501 1.7614 2.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9941 0.8321 0.1630 0.0004 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0866 -4.7472 -1.6326 -1.4161 -0.8519 0.3632 1.3861 1.7451 2.5678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9954 0.9237 0.1367 0.0006 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0854 -4.7561 -1.6553 -1.4677 -0.8001 0.6570 1.0583 1.6147 2.8269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9966 0.9071 0.0440 0.0055 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0860 -4.7372 -1.7442 -1.4586 -0.7377 0.3272 1.2608 1.7632 3.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9964 0.8836 0.1537 0.0015 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0857 -4.7456 -1.7128 -1.5103 -0.8112 0.6139 1.4887 1.9174 2.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9974 0.9109 0.0530 0.0003 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7638 -14.7608 -14.7001 -14.6617 -14.6505 -10.0873 -4.7675 -1.7649 -1.4273 -0.7682 0.6011 1.7015 2.0327 2.5003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9957 0.8955 0.0559 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7015 -14.6619 -14.6507 -10.0995 -4.4393 -1.9719 -1.6801 -1.1498 0.7536 1.4015 1.9072 2.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.9798 0.0283 0.0006 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7015 -14.6619 -14.6507 -10.0997 -4.4300 -2.0060 -1.7352 -1.1122 0.7328 1.5230 2.7736 3.0025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.9757 0.0312 0.0002 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7897 -36.0820 -36.0743 -36.0356 -36.0159 -36.0083 -14.7637 -14.7608 -14.7001 -14.6617 -14.6505 -10.0851 -4.7449 -1.7713 -1.5045 -0.7702 0.5434 1.3065 2.1043 2.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9973 0.8963 0.0708 0.0011 0.0000 0.0000 the Fermi energy is -0.1637 ev ! total energy = -374.73616758 Ry Harris-Foulkes estimate = -374.73616758 Ry estimated scf accuracy < 3.5E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -337.80310106 Ry hartree contribution = 176.04719860 Ry xc contribution = -96.79853524 Ry ewald contribution = -116.15600271 Ry smearing contrib. (-TS) = -0.02572717 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00376959 0.00301913 0.00208505 atom 2 type 2 force = -0.00289168 -0.00165226 0.00256108 atom 3 type 3 force = 0.00666126 -0.00136687 -0.00464613 The non-local contrib. to forces atom 1 type 1 force = 0.00947480 -0.00828996 -0.00546940 atom 2 type 2 force = 0.00156077 0.04583109 0.02427454 atom 3 type 3 force = -0.06573492 -0.03232839 -0.02061969 The ionic contribution to forces atom 1 type 1 force = 0.17849469 -0.18513975 -0.08646120 atom 2 type 2 force = -6.86370036 -3.37506976 -3.19129923 atom 3 type 3 force = 6.68520567 3.56020952 3.27776042 The local contribution to forces atom 1 type 1 force = -0.19173950 0.19644800 0.09401757 atom 2 type 2 force = 6.83215316 3.32113237 3.16316311 atom 3 type 3 force = -6.61190052 -3.52928819 -3.26185981 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.02709020 0.00645578 0.00641979 atom 3 type 3 force = -0.00090214 0.00005157 0.00007252 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = -0.00000726 -0.00001198 0.00000200 Total force = 0.008236 Total SCF correction = 0.000014 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -13.40 -0.00008157 0.00001556 -0.00003032 -12.00 2.29 -4.46 0.00001556 -0.00005390 0.00004265 2.29 -7.93 6.27 -0.00003032 0.00004265 -0.00013782 -4.46 6.27 -20.27 kinetic stress (kbar) 3434.60 -2.94 -7.55 -2.94 3457.74 9.78 -7.55 9.78 3439.13 local stress (kbar) -11755.42 -1300.54 -1295.03 -1300.54 -200.92 178.25 -1295.03 178.25 -79.59 nonloc. stress (kbar) 355.83 7.00 4.20 7.00 339.25 2.92 4.20 2.92 336.58 hartree stress (kbar) 8426.74 524.55 538.26 524.55 3389.42 -57.36 538.26 -57.36 3237.50 exc-cor stress (kbar) 2908.46 0.98 0.73 0.98 2903.77 -0.21 0.73 -0.21 2904.61 corecor stress (kbar) -4402.22 -0.27 -0.20 -0.27 -4401.71 -0.13 -0.20 -0.13 -4401.55 ewald stress (kbar) 1020.01 773.50 755.13 773.50 -5495.47 -126.97 755.13 -126.97 -5456.95 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 10 number of bfgs steps = 9 energy old = -374.7340203648 Ry energy new = -374.7361675755 Ry CASE: energy _new < energy _old new trust radius = 0.0168530953 bohr new conv_thr = 6.7E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.299215827 0.163920550 0.141482244 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 35146.6 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.82E-09, avg # of iterations = 2.9 total cpu time spent up to now is 35925.3 secs total energy = -374.73623602 Ry Harris-Foulkes estimate = -374.73623695 Ry estimated scf accuracy < 0.00000332 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 36354.0 secs total energy = -374.73623605 Ry Harris-Foulkes estimate = -374.73623740 Ry estimated scf accuracy < 0.00000269 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-09, avg # of iterations = 2.4 total cpu time spent up to now is 36688.9 secs total energy = -374.73623672 Ry Harris-Foulkes estimate = -374.73623699 Ry estimated scf accuracy < 0.00000072 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 37003.3 secs total energy = -374.73623685 Ry Harris-Foulkes estimate = -374.73623687 Ry estimated scf accuracy < 0.00000003 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 2.9 total cpu time spent up to now is 37338.2 secs total energy = -374.73623686 Ry Harris-Foulkes estimate = -374.73623686 Ry estimated scf accuracy < 9.6E-10 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-12, avg # of iterations = 3.2 total cpu time spent up to now is 37751.0 secs total energy = -374.73623686 Ry Harris-Foulkes estimate = -374.73623686 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-13, avg # of iterations = 3.0 total cpu time spent up to now is 38114.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7590 -14.7009 -14.6601 -14.6491 -10.1084 -4.4301 -1.9923 -1.5156 -1.0114 0.7059 1.0210 1.7643 3.2411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9976 0.9613 0.0356 0.0070 0.0000 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6979 -14.6598 -14.6487 -10.0772 -4.9972 -1.5280 -1.1693 -0.6127 0.1026 1.8919 2.5639 2.7130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9819 0.8256 0.2911 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7590 -14.7009 -14.6601 -14.6491 -10.1046 -4.4294 -1.9755 -1.5492 -1.1279 0.8108 1.0530 1.5195 3.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9980 0.9777 0.0216 0.0058 0.0002 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6979 -14.6598 -14.6487 -10.0743 -4.9890 -1.5214 -1.2864 -0.5378 0.0515 1.7410 2.4805 2.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9903 0.7827 0.3286 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6979 -14.6598 -14.6487 -10.0714 -4.9806 -1.5102 -1.3789 -0.5365 0.0403 1.8329 2.4770 2.6441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9943 0.7819 0.3370 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6994 -14.6600 -14.6490 -10.0903 -4.7358 -1.6506 -1.4967 -0.7820 0.6032 1.0739 1.4860 2.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9972 0.9013 0.0558 0.0051 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6994 -14.6600 -14.6490 -10.0895 -4.7368 -1.7561 -1.4535 -0.8150 0.3424 1.4180 2.5860 2.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9964 0.9127 0.1472 0.0005 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7590 -14.6994 -14.6600 -14.6490 -10.0912 -4.7540 -1.8227 -1.4003 -0.7427 0.3535 1.6683 2.6166 2.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9950 0.8863 0.1419 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6994 -14.6600 -14.6489 -10.0881 -4.7483 -1.7857 -1.5056 -0.7725 0.4598 1.4344 2.7257 2.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9974 0.8978 0.0981 0.0005 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7590 -14.7009 -14.6601 -14.6491 -10.1048 -4.4460 -1.9997 -1.7758 -1.0495 0.7565 1.7144 2.7571 3.0774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9996 0.9675 0.0281 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6979 -14.6598 -14.6487 -10.0762 -5.0182 -1.5436 -1.1808 -0.4620 0.4308 1.5801 2.0262 2.1949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9829 0.7335 0.1089 0.0001 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7589 -14.7009 -14.6601 -14.6491 -10.1007 -4.4287 -1.9585 -1.5796 -1.2307 0.8829 1.0676 1.3084 3.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9984 0.9868 0.0149 0.0053 0.0011 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7590 -14.7009 -14.6601 -14.6491 -10.1012 -4.4101 -2.0182 -1.7260 -1.1373 0.7226 1.3963 2.3937 3.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9994 0.9787 0.0330 0.0006 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7590 -14.7009 -14.6601 -14.6491 -10.1048 -4.4204 -2.0005 -1.6296 -1.0823 0.6766 1.4267 1.8683 2.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9989 0.9721 0.0406 0.0005 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7590 -14.6994 -14.6600 -14.6490 -10.0930 -4.7488 -1.6758 -1.3671 -0.7924 0.2850 1.5523 1.7263 3.0325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9939 0.9050 0.1764 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7590 -14.6994 -14.6600 -14.6489 -10.0925 -4.7628 -1.6042 -1.4102 -0.8136 0.6506 1.0765 1.7483 2.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9953 0.9122 0.0456 0.0050 0.0000 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6979 -14.6598 -14.6487 -10.0738 -4.9995 -1.5324 -1.2854 -0.4969 0.2627 1.6355 2.0237 2.6379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9902 0.7569 0.1886 0.0001 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6979 -14.6598 -14.6487 -10.0746 -4.9831 -1.5209 -1.2960 -0.5878 0.2156 1.4943 1.9979 3.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9908 0.8119 0.2162 0.0003 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6979 -14.6598 -14.6487 -10.0741 -4.9938 -1.5288 -1.2944 -0.5317 0.3760 1.4772 1.9528 2.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9907 0.7789 0.1317 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7589 -14.6994 -14.6600 -14.6489 -10.0862 -4.7369 -1.7057 -1.5121 -0.7911 0.3631 1.2398 1.7215 2.7885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9975 0.9045 0.1375 0.0018 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7589 -14.6994 -14.6600 -14.6490 -10.0865 -4.7310 -1.7508 -1.5166 -0.8390 0.4195 1.3864 2.2216 2.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9976 0.9203 0.1133 0.0006 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7589 -14.6994 -14.6600 -14.6489 -10.0865 -4.7293 -1.7064 -1.5480 -0.7636 0.6095 1.0518 1.2937 3.3102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9980 0.8945 0.0544 0.0058 0.0012 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7589 -14.6994 -14.6600 -14.6490 -10.0868 -4.7234 -1.7487 -1.5539 -0.8087 0.5480 1.1747 2.0398 2.7235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9981 0.9106 0.0700 0.0027 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7589 -14.6979 -14.6598 -14.6487 -10.0720 -4.9687 -1.5263 -1.3740 -0.6184 0.3092 1.4471 1.7630 2.6225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9941 0.8286 0.1637 0.0004 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6994 -14.6600 -14.6489 -10.0899 -4.7478 -1.6345 -1.4177 -0.8526 0.3649 1.3867 1.7460 2.5707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9955 0.9244 0.1367 0.0006 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6994 -14.6600 -14.6489 -10.0888 -4.7566 -1.6568 -1.4694 -0.8019 0.6581 1.0602 1.6156 2.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9967 0.9083 0.0441 0.0055 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6994 -14.6600 -14.6490 -10.0893 -4.7379 -1.7445 -1.4612 -0.7393 0.3286 1.2627 1.7632 3.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9965 0.8850 0.1539 0.0015 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6994 -14.6600 -14.6489 -10.0891 -4.7463 -1.7152 -1.5107 -0.8118 0.6162 1.4893 1.9194 2.7017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9975 0.9116 0.0529 0.0003 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7590 -14.6994 -14.6600 -14.6489 -10.0907 -4.7680 -1.7671 -1.4281 -0.7697 0.6033 1.7039 2.0340 2.5020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9958 0.8968 0.0558 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7590 -14.7009 -14.6601 -14.6491 -10.1028 -4.4373 -1.9756 -1.6840 -1.1539 0.7565 1.4067 1.9077 2.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.9804 0.0281 0.0006 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7618 -14.7590 -14.7009 -14.6601 -14.6491 -10.1030 -4.4282 -2.0095 -1.7389 -1.1160 0.7375 1.5280 2.7727 3.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.9763 0.0307 0.0002 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7881 -36.0836 -36.0758 -36.0368 -36.0171 -36.0094 -14.7619 -14.7589 -14.6994 -14.6600 -14.6489 -10.0884 -4.7456 -1.7733 -1.5051 -0.7717 0.5463 1.3074 2.1056 2.7859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9974 0.8975 0.0704 0.0011 0.0000 0.0000 the Fermi energy is -0.1620 ev ! total energy = -374.73623686 Ry Harris-Foulkes estimate = -374.73623686 Ry estimated scf accuracy < 1.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -337.96441353 Ry hartree contribution = 176.12805879 Ry xc contribution = -96.79941896 Ry ewald contribution = -116.07477070 Ry smearing contrib. (-TS) = -0.02569246 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00371693 0.00298328 0.00213908 atom 2 type 2 force = -0.00337643 -0.00178591 0.00247695 atom 3 type 3 force = 0.00709336 -0.00119737 -0.00461603 The non-local contrib. to forces atom 1 type 1 force = 0.00933629 -0.00820026 -0.00556401 atom 2 type 2 force = 0.00068815 0.04520172 0.02352392 atom 3 type 3 force = -0.06615613 -0.03168248 -0.02047514 The ionic contribution to forces atom 1 type 1 force = 0.17672967 -0.18345570 -0.08939814 atom 2 type 2 force = -6.89705233 -3.35929920 -3.17527926 atom 3 type 3 force = 6.72032266 3.54275490 3.26467740 The local contribution to forces atom 1 type 1 force = -0.18977794 0.19463622 0.09709780 atom 2 type 2 force = 6.86567630 3.30584542 3.14781112 atom 3 type 3 force = -6.64614978 -3.51228902 -3.24887098 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.02730951 0.00645603 0.00642750 atom 3 type 3 force = -0.00091541 0.00002139 0.00006470 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 3 force = -0.00000331 -0.00000530 -0.00001484 Total force = 0.008547 Total SCF correction = 0.000016 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -13.30 -0.00007974 0.00001590 -0.00003000 -11.73 2.34 -4.41 0.00001590 -0.00005361 0.00004293 2.34 -7.89 6.31 -0.00003000 0.00004293 -0.00013795 -4.41 6.31 -20.29 kinetic stress (kbar) 3434.60 -2.94 -7.56 -2.94 3457.93 9.84 -7.56 9.84 3439.21 local stress (kbar) -11798.08 -1294.54 -1289.00 -1294.54 -183.84 192.74 -1289.00 192.74 -67.90 nonloc. stress (kbar) 355.95 6.99 4.19 6.99 339.25 2.91 4.19 2.91 336.55 hartree stress (kbar) 8445.01 521.94 535.54 521.94 3382.70 -63.71 535.54 -63.71 3232.86 exc-cor stress (kbar) 2908.45 0.98 0.73 0.98 2903.74 -0.22 0.73 -0.22 2904.58 corecor stress (kbar) -4402.22 -0.27 -0.20 -0.27 -4401.71 -0.13 -0.20 -0.13 -4401.55 ewald stress (kbar) 1044.55 770.18 751.89 770.18 -5505.96 -135.12 751.89 -135.12 -5464.04 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 11 number of bfgs steps = 10 energy old = -374.7361675755 Ry energy new = -374.7362368628 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.828 new trust radius = 0.0185384048 bohr new conv_thr = 1.0E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.300437704 0.162294984 0.140763834 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 38446.4 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.8 total cpu time spent up to now is 39172.3 secs total energy = -374.73632524 Ry Harris-Foulkes estimate = -374.73632601 Ry estimated scf accuracy < 0.00000349 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.9 total cpu time spent up to now is 39497.2 secs total energy = -374.73632532 Ry Harris-Foulkes estimate = -374.73632643 Ry estimated scf accuracy < 0.00000215 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-09, avg # of iterations = 2.7 total cpu time spent up to now is 39813.3 secs total energy = -374.73632586 Ry Harris-Foulkes estimate = -374.73632618 Ry estimated scf accuracy < 0.00000086 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 40114.6 secs total energy = -374.73632602 Ry Harris-Foulkes estimate = -374.73632603 Ry estimated scf accuracy < 0.00000003 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.8 total cpu time spent up to now is 40439.5 secs total energy = -374.73632603 Ry Harris-Foulkes estimate = -374.73632603 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-12, avg # of iterations = 3.2 total cpu time spent up to now is 40843.4 secs total energy = -374.73632603 Ry Harris-Foulkes estimate = -374.73632603 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-13, avg # of iterations = 3.0 total cpu time spent up to now is 41194.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7577 -14.7005 -14.6589 -14.6480 -10.1112 -4.4281 -1.9971 -1.5198 -1.0147 0.7083 1.0223 1.7704 3.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9976 0.9622 0.0355 0.0070 0.0000 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7606 -14.7576 -14.6975 -14.6586 -14.6477 -10.0801 -4.9998 -1.5302 -1.1694 -0.6043 0.1024 1.8906 2.5645 2.7101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9820 0.8220 0.2926 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.7005 -14.6589 -14.6480 -10.1074 -4.4272 -1.9803 -1.5532 -1.1319 0.8134 1.0545 1.5243 3.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9981 0.9783 0.0215 0.0058 0.0002 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7575 -14.6975 -14.6586 -14.6477 -10.0772 -4.9915 -1.5237 -1.2861 -0.5295 0.0516 1.7375 2.4799 2.7826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9904 0.7786 0.3299 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7575 -14.6975 -14.6586 -14.6477 -10.0743 -4.9831 -1.5129 -1.3781 -0.5281 0.0405 1.8256 2.4803 2.6442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9943 0.7778 0.3383 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6587 -14.6479 -10.0931 -4.7367 -1.6507 -1.4992 -0.7826 0.6045 1.0745 1.4871 2.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9973 0.9022 0.0560 0.0051 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6588 -14.6479 -10.0924 -4.7378 -1.7583 -1.4540 -0.8154 0.3450 1.4179 2.5865 2.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9964 0.9134 0.1468 0.0005 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6588 -14.6479 -10.0940 -4.7549 -1.8241 -1.4016 -0.7442 0.3559 1.6703 2.6171 2.7857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9951 0.8876 0.1417 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6588 -14.6479 -10.0910 -4.7491 -1.7873 -1.5065 -0.7738 0.4614 1.4354 2.7265 2.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9974 0.8989 0.0982 0.0005 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.7006 -14.6589 -14.6480 -10.1076 -4.4438 -2.0044 -1.7798 -1.0530 0.7611 1.7205 2.7551 3.0768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9996 0.9683 0.0277 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6975 -14.6586 -14.6476 -10.0791 -5.0206 -1.5460 -1.1805 -0.4540 0.4291 1.5840 2.0292 2.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9830 0.7293 0.1103 0.0001 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.7005 -14.6589 -14.6480 -10.1035 -4.4263 -1.9633 -1.5834 -1.2354 0.8856 1.0695 1.3118 3.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9985 0.9873 0.0148 0.0053 0.0011 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.7005 -14.6589 -14.6480 -10.1040 -4.4081 -2.0222 -1.7299 -1.1411 0.7282 1.4011 2.3907 3.0039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9994 0.9793 0.0324 0.0006 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.7005 -14.6589 -14.6480 -10.1076 -4.4184 -2.0050 -1.6335 -1.0859 0.6806 1.4309 1.8698 2.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9989 0.9728 0.0402 0.0005 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6588 -14.6479 -10.0958 -4.7498 -1.6769 -1.3690 -0.7929 0.2862 1.5527 1.7273 3.0351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9940 0.9058 0.1767 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6588 -14.6479 -10.0953 -4.7636 -1.6061 -1.4115 -0.8143 0.6511 1.0782 1.7496 2.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9954 0.9130 0.0458 0.0050 0.0000 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7575 -14.6975 -14.6586 -14.6476 -10.0767 -5.0019 -1.5350 -1.2849 -0.4888 0.2625 1.6335 2.0209 2.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9903 0.7527 0.1898 0.0001 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7575 -14.6975 -14.6586 -14.6477 -10.0775 -4.9857 -1.5235 -1.2951 -0.5788 0.2155 1.4923 1.9959 3.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9908 0.8079 0.2174 0.0003 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7575 -14.6975 -14.6586 -14.6476 -10.0770 -4.9963 -1.5314 -1.2936 -0.5232 0.3751 1.4778 1.9519 2.3808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9908 0.7747 0.1329 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7575 -14.6990 -14.6587 -14.6479 -10.0891 -4.7376 -1.7063 -1.5144 -0.7925 0.3643 1.2408 1.7210 2.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9976 0.9057 0.1378 0.0018 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6587 -14.6479 -10.0893 -4.7318 -1.7530 -1.5173 -0.8391 0.4216 1.3859 2.2233 2.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9976 0.9209 0.1133 0.0007 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7575 -14.6990 -14.6587 -14.6479 -10.0894 -4.7302 -1.7064 -1.5504 -0.7652 0.6109 1.0530 1.2944 3.3120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9981 0.8957 0.0545 0.0058 0.0012 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6587 -14.6479 -10.0896 -4.7244 -1.7507 -1.5543 -0.8090 0.5509 1.1741 2.0415 2.7228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9981 0.9113 0.0697 0.0028 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7575 -14.6975 -14.6586 -14.6477 -10.0749 -4.9714 -1.5292 -1.3729 -0.6093 0.3091 1.4435 1.7649 2.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9941 0.8247 0.1646 0.0004 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6588 -14.6479 -10.0927 -4.7486 -1.6364 -1.4192 -0.8531 0.3664 1.3867 1.7465 2.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9956 0.9251 0.1368 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6587 -14.6479 -10.0916 -4.7573 -1.6582 -1.4710 -0.8036 0.6589 1.0622 1.6161 2.8379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9968 0.9095 0.0443 0.0055 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6588 -14.6479 -10.0922 -4.7388 -1.7446 -1.4636 -0.7409 0.3299 1.2642 1.7631 3.2722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9966 0.8863 0.1541 0.0015 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6587 -14.6479 -10.0919 -4.7472 -1.7176 -1.5110 -0.8122 0.6182 1.4891 1.9216 2.7021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9975 0.9123 0.0528 0.0003 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6588 -14.6479 -10.0935 -4.7688 -1.7692 -1.4289 -0.7712 0.6055 1.7058 2.0356 2.5037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9958 0.8980 0.0557 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.7006 -14.6589 -14.6480 -10.1056 -4.4350 -1.9804 -1.6879 -1.1580 0.7596 1.4118 1.9081 2.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.9810 0.0279 0.0005 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.7006 -14.6589 -14.6480 -10.1058 -4.4260 -2.0139 -1.7429 -1.1197 0.7425 1.5329 2.7717 3.0011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.9770 0.0303 0.0002 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7859 -36.0852 -36.0773 -36.0380 -36.0181 -36.0104 -14.7605 -14.7576 -14.6990 -14.6587 -14.6479 -10.0913 -4.7464 -1.7753 -1.5055 -0.7732 0.5492 1.3079 2.1071 2.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9974 0.8987 0.0701 0.0011 0.0000 0.0000 the Fermi energy is -0.1602 ev ! total energy = -374.73632603 Ry Harris-Foulkes estimate = -374.73632603 Ry estimated scf accuracy < 9.8E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -338.11460582 Ry hartree contribution = 176.20325033 Ry xc contribution = -96.80017034 Ry ewald contribution = -115.99912664 Ry smearing contrib. (-TS) = -0.02567356 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00365283 0.00294107 0.00219194 atom 2 type 2 force = -0.00378315 -0.00189394 0.00241866 atom 3 type 3 force = 0.00743598 -0.00104713 -0.00461060 The non-local contrib. to forces atom 1 type 1 force = 0.00917496 -0.00810620 -0.00567056 atom 2 type 2 force = -0.00009946 0.04463556 0.02281577 atom 3 type 3 force = -0.06653801 -0.03098171 -0.02028691 The ionic contribution to forces atom 1 type 1 force = 0.17472020 -0.18158091 -0.09254420 atom 2 type 2 force = -6.92037626 -3.34034019 -3.15335804 atom 3 type 3 force = 6.74565606 3.52192111 3.24590224 The local contribution to forces atom 1 type 1 force = -0.18754209 0.19262615 0.10040409 atom 2 type 2 force = 6.88921050 3.28736221 3.12655464 atom 3 type 3 force = -6.67074020 -3.49198906 -3.23027530 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.02748091 0.00643861 0.00641264 atom 3 type 3 force = -0.00093565 0.00000694 0.00006088 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 3 force = -0.00000067 -0.00000651 -0.00001364 Total force = 0.008812 Total SCF correction = 0.000015 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -13.22 -0.00007821 0.00001618 -0.00002978 -11.51 2.38 -4.38 0.00001618 -0.00005333 0.00004319 2.38 -7.84 6.35 -0.00002978 0.00004319 -0.00013809 -4.38 6.35 -20.31 kinetic stress (kbar) 3434.59 -2.92 -7.57 -2.92 3458.13 9.90 -7.57 9.90 3439.28 local stress (kbar) -11843.58 -1285.96 -1279.57 -1285.96 -165.15 209.06 -1279.57 209.06 -54.00 nonloc. stress (kbar) 356.05 6.96 4.15 6.96 339.25 2.90 4.15 2.90 336.53 hartree stress (kbar) 8464.61 518.31 531.44 518.31 3375.21 -70.84 531.44 -70.84 3227.17 exc-cor stress (kbar) 2908.46 0.97 0.72 0.97 2903.71 -0.23 0.72 -0.23 2904.55 corecor stress (kbar) -4402.23 -0.27 -0.20 -0.27 -4401.71 -0.13 -0.20 -0.13 -4401.55 ewald stress (kbar) 1070.59 765.29 746.64 765.29 -5517.28 -144.31 746.64 -144.31 -5472.30 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 12 number of bfgs steps = 11 energy old = -374.7362368628 Ry energy new = -374.7363260257 Ry CASE: energy _new < energy _old new trust radius = 0.0278076072 bohr new conv_thr = 1.0E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.302383067 0.159919552 0.139471529 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 41526.2 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.5 total cpu time spent up to now is 42282.2 secs total energy = -374.73647554 Ry Harris-Foulkes estimate = -374.73647684 Ry estimated scf accuracy < 0.00000715 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.5 total cpu time spent up to now is 42603.0 secs total energy = -374.73647587 Ry Harris-Foulkes estimate = -374.73647754 Ry estimated scf accuracy < 0.00000315 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-09, avg # of iterations = 2.9 total cpu time spent up to now is 42922.0 secs total energy = -374.73647664 Ry Harris-Foulkes estimate = -374.73647732 Ry estimated scf accuracy < 0.00000179 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 43220.6 secs total energy = -374.73647698 Ry Harris-Foulkes estimate = -374.73647701 Ry estimated scf accuracy < 0.00000008 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 2.9 total cpu time spent up to now is 43551.0 secs total energy = -374.73647700 Ry Harris-Foulkes estimate = -374.73647700 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-12, avg # of iterations = 3.1 total cpu time spent up to now is 43922.8 secs total energy = -374.73647700 Ry Harris-Foulkes estimate = -374.73647700 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-13, avg # of iterations = 3.0 total cpu time spent up to now is 44281.1 secs total energy = -374.73647700 Ry Harris-Foulkes estimate = -374.73647700 Ry estimated scf accuracy < 2.2E-11 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 44594.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0395 -36.0194 -36.0116 -14.7594 -14.7565 -14.7005 -14.6579 -14.6473 -10.1143 -4.4251 -2.0049 -1.5254 -1.0189 0.7116 1.0239 1.7789 3.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9978 0.9633 0.0354 0.0070 0.0000 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6973 -14.6576 -14.6469 -10.0834 -5.0041 -1.5326 -1.1689 -0.5915 0.1013 1.8882 2.5652 2.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9822 0.8164 0.2952 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0395 -36.0194 -36.0116 -14.7594 -14.7565 -14.7005 -14.6579 -14.6472 -10.1105 -4.4239 -1.9882 -1.5584 -1.1373 0.8171 1.0562 1.5310 3.0314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9982 0.9792 0.0214 0.0058 0.0002 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6973 -14.6576 -14.6469 -10.0805 -4.9956 -1.5262 -1.2851 -0.5170 0.0511 1.7319 2.4786 2.7816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9905 0.7725 0.3322 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6973 -14.6576 -14.6469 -10.0776 -4.9870 -1.5161 -1.3765 -0.5158 0.0403 1.8141 2.4856 2.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9944 0.7717 0.3404 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7565 -14.6989 -14.6578 -14.6471 -10.0963 -4.7384 -1.6508 -1.5020 -0.7833 0.6057 1.0749 1.4882 2.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9974 0.9033 0.0563 0.0052 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7565 -14.6989 -14.6578 -14.6471 -10.0956 -4.7394 -1.7611 -1.4546 -0.8156 0.3484 1.4170 2.5869 2.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9965 0.9143 0.1464 0.0005 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7565 -14.6989 -14.6578 -14.6471 -10.0972 -4.7563 -1.8258 -1.4031 -0.7461 0.3590 1.6724 2.6175 2.7862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9952 0.8894 0.1414 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7565 -14.6989 -14.6578 -14.6471 -10.0942 -4.7504 -1.7894 -1.5076 -0.7756 0.4633 1.4361 2.7274 2.7857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9975 0.9005 0.0984 0.0005 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0395 -36.0194 -36.0116 -14.7594 -14.7565 -14.7005 -14.6579 -14.6472 -10.1107 -4.4404 -2.0123 -1.7853 -1.0577 0.7677 1.7288 2.7520 3.0763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9996 0.9693 0.0272 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6973 -14.6576 -14.6469 -10.0824 -5.0243 -1.5488 -1.1795 -0.4423 0.4257 1.5898 2.0332 2.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9832 0.7230 0.1126 0.0001 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0395 -36.0194 -36.0116 -14.7593 -14.7565 -14.7005 -14.6579 -14.6472 -10.1067 -4.4226 -1.9712 -1.5884 -1.2419 0.8896 1.0716 1.3164 3.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9985 0.9879 0.0147 0.0053 0.0011 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0395 -36.0194 -36.0116 -14.7593 -14.7565 -14.7005 -14.6579 -14.6473 -10.1071 -4.4050 -2.0287 -1.7355 -1.1463 0.7362 1.4075 2.3860 3.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.9801 0.0316 0.0006 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0395 -36.0194 -36.0116 -14.7594 -14.7565 -14.7005 -14.6579 -14.6473 -10.1107 -4.4153 -2.0123 -1.6388 -1.0906 0.6862 1.4366 1.8718 2.6522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9990 0.9738 0.0397 0.0005 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7565 -14.6989 -14.6578 -14.6471 -10.0990 -4.7514 -1.6782 -1.3714 -0.7934 0.2876 1.5528 1.7282 3.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9942 0.9069 0.1773 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7565 -14.6989 -14.6578 -14.6471 -10.0985 -4.7650 -1.6086 -1.4131 -0.8150 0.6512 1.0808 1.7505 2.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9955 0.9141 0.0463 0.0050 0.0000 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6973 -14.6576 -14.6469 -10.0800 -5.0058 -1.5379 -1.2836 -0.4768 0.2617 1.6303 2.0161 2.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9904 0.7465 0.1917 0.0001 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6973 -14.6576 -14.6469 -10.0808 -4.9900 -1.5267 -1.2933 -0.5655 0.2146 1.4890 1.9929 3.0255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9909 0.8017 0.2195 0.0003 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6973 -14.6576 -14.6469 -10.0803 -5.0003 -1.5346 -1.2917 -0.5106 0.3731 1.4784 1.9506 2.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9908 0.7684 0.1349 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6989 -14.6578 -14.6471 -10.0923 -4.7388 -1.7071 -1.5172 -0.7946 0.3657 1.2414 1.7203 2.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9976 0.9073 0.1383 0.0018 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6989 -14.6578 -14.6471 -10.0925 -4.7333 -1.7557 -1.5180 -0.8391 0.4242 1.3843 2.2260 2.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9977 0.9217 0.1132 0.0007 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7593 -14.7564 -14.6989 -14.6578 -14.6471 -10.0926 -4.7316 -1.7063 -1.5532 -0.7674 0.6123 1.0542 1.2954 3.3146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9981 0.8975 0.0547 0.0059 0.0013 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6989 -14.6578 -14.6471 -10.0929 -4.7260 -1.7532 -1.5545 -0.8093 0.5546 1.1724 2.0442 2.7216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9982 0.9122 0.0694 0.0028 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6973 -14.6576 -14.6469 -10.0782 -4.9756 -1.5325 -1.3705 -0.5957 0.3083 1.4379 1.7682 2.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9942 0.8188 0.1664 0.0005 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7565 -14.6989 -14.6578 -14.6471 -10.0959 -4.7500 -1.6388 -1.4211 -0.8537 0.3682 1.3861 1.7469 2.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9957 0.9260 0.1372 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6989 -14.6578 -14.6471 -10.0949 -4.7585 -1.6601 -1.4729 -0.8059 0.6594 1.0651 1.6163 2.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9969 0.9111 0.0447 0.0055 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6989 -14.6578 -14.6471 -10.0954 -4.7403 -1.7446 -1.4665 -0.7431 0.3315 1.2657 1.7629 3.2726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9967 0.8882 0.1546 0.0015 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7565 -14.6989 -14.6578 -14.6471 -10.0951 -4.7487 -1.7207 -1.5112 -0.8126 0.6208 1.4881 1.9251 2.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9976 0.9133 0.0528 0.0003 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7565 -14.6989 -14.6578 -14.6471 -10.0967 -4.7700 -1.7719 -1.4299 -0.7731 0.6083 1.7077 2.0379 2.5060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9959 0.8996 0.0557 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0395 -36.0194 -36.0116 -14.7594 -14.7565 -14.7005 -14.6579 -14.6472 -10.1087 -4.4314 -1.9884 -1.6931 -1.1634 0.7639 1.4186 1.9085 2.9983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.9817 0.0277 0.0005 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0395 -36.0194 -36.0116 -14.7594 -14.7565 -14.7005 -14.6579 -14.6473 -10.1089 -4.4228 -2.0210 -1.7486 -1.1246 0.7496 1.5394 2.7703 3.0003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.9778 0.0296 0.0002 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7819 -36.0873 -36.0792 -36.0396 -36.0194 -36.0116 -14.7594 -14.7564 -14.6989 -14.6578 -14.6471 -10.0945 -4.7478 -1.7778 -1.5060 -0.7754 0.5532 1.3078 2.1096 2.7879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9975 0.9005 0.0698 0.0012 0.0000 0.0000 the Fermi energy is -0.1576 ev ! total energy = -374.73647700 Ry Harris-Foulkes estimate = -374.73647700 Ry estimated scf accuracy < 9.9E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -338.30201307 Ry hartree contribution = 176.29690336 Ry xc contribution = -96.80099205 Ry ewald contribution = -115.90470533 Ry smearing contrib. (-TS) = -0.02566991 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00354744 0.00287639 0.00227143 atom 2 type 2 force = -0.00421949 -0.00200132 0.00238336 atom 3 type 3 force = 0.00776693 -0.00087507 -0.00465479 The non-local contrib. to forces atom 1 type 1 force = 0.00892216 -0.00796981 -0.00583356 atom 2 type 2 force = -0.00104138 0.04395435 0.02190691 atom 3 type 3 force = -0.06700138 -0.02994783 -0.01997629 The ionic contribution to forces atom 1 type 1 force = 0.17162814 -0.17873766 -0.09712813 atom 2 type 2 force = -6.93757350 -3.31002420 -3.11512156 atom 3 type 3 force = 6.76594536 3.48876186 3.21224969 The local contribution to forces atom 1 type 1 force = -0.18409857 0.18958527 0.10523007 atom 2 type 2 force = 6.90675251 3.25768477 3.08923565 atom 3 type 3 force = -6.69020634 -3.45968020 -3.19697417 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.02764334 0.00638957 0.00635946 atom 3 type 3 force = -0.00097384 -0.00000458 0.00004501 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = 0.00000230 -0.00000282 -0.00000232 Total force = 0.009097 Total SCF correction = 0.000004 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -13.13 -0.00007658 0.00001647 -0.00002964 -11.27 2.42 -4.36 0.00001647 -0.00005295 0.00004353 2.42 -7.79 6.40 -0.00002964 0.00004353 -0.00013833 -4.36 6.40 -20.35 kinetic stress (kbar) 3434.54 -2.89 -7.57 -2.89 3458.38 9.99 -7.57 9.99 3439.37 local stress (kbar) -11909.12 -1270.71 -1261.97 -1270.71 -137.61 233.70 -1261.97 233.70 -32.10 nonloc. stress (kbar) 356.15 6.91 4.08 6.91 339.25 2.88 4.08 2.88 336.49 hartree stress (kbar) 8493.01 511.93 523.91 511.93 3363.99 -81.58 523.91 -81.58 3218.00 exc-cor stress (kbar) 2908.46 0.96 0.71 0.96 2903.68 -0.24 0.71 -0.24 2904.52 corecor stress (kbar) -4402.23 -0.26 -0.19 -0.26 -4401.71 -0.13 -0.19 -0.13 -4401.55 ewald stress (kbar) 1107.93 756.47 736.68 756.47 -5533.77 -158.22 736.68 -158.22 -5485.08 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 13 number of bfgs steps = 12 energy old = -374.7363260257 Ry energy new = -374.7364769990 Ry CASE: energy _new < energy _old new trust radius = 0.0417114108 bohr new conv_thr = 1.5E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.305343012 0.156390809 0.137441901 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 44917.4 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 2.4 total cpu time spent up to now is 45650.1 secs total energy = -374.73670881 Ry Harris-Foulkes estimate = -374.73671169 Ry estimated scf accuracy < 0.00001577 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 2.5 total cpu time spent up to now is 45960.8 secs total energy = -374.73670970 Ry Harris-Foulkes estimate = -374.73671296 Ry estimated scf accuracy < 0.00000613 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.9 total cpu time spent up to now is 46278.0 secs total energy = -374.73671113 Ry Harris-Foulkes estimate = -374.73671262 Ry estimated scf accuracy < 0.00000384 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 46590.3 secs total energy = -374.73671187 Ry Harris-Foulkes estimate = -374.73671195 Ry estimated scf accuracy < 0.00000019 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 2.8 total cpu time spent up to now is 46927.1 secs total energy = -374.73671192 Ry Harris-Foulkes estimate = -374.73671192 Ry estimated scf accuracy < 5.8E-09 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 3.4 total cpu time spent up to now is 47309.4 secs total energy = -374.73671193 Ry Harris-Foulkes estimate = -374.73671193 Ry estimated scf accuracy < 4.1E-10 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-12, avg # of iterations = 3.0 total cpu time spent up to now is 47671.2 secs total energy = -374.73671193 Ry Harris-Foulkes estimate = -374.73671193 Ry estimated scf accuracy < 4.4E-11 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-13, avg # of iterations = 2.2 total cpu time spent up to now is 48018.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7554 -14.7007 -14.6570 -14.6466 -10.1183 -4.4207 -2.0170 -1.5334 -1.0249 0.7162 1.0261 1.7913 3.2477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9979 0.9649 0.0353 0.0071 0.0000 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7583 -14.7553 -14.6973 -14.6566 -14.6462 -10.0877 -5.0105 -1.5357 -1.1676 -0.5722 0.0993 1.8841 2.5660 2.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9825 0.8078 0.2994 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.7007 -14.6570 -14.6466 -10.1146 -4.4189 -2.0004 -1.5659 -1.1452 0.8226 1.0583 1.5408 3.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9983 0.9803 0.0212 0.0059 0.0002 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7552 -14.6974 -14.6566 -14.6462 -10.0849 -5.0018 -1.5295 -1.2831 -0.4982 0.0502 1.7230 2.4764 2.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9906 0.7630 0.3358 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7552 -14.6974 -14.6566 -14.6462 -10.0820 -4.9931 -1.5203 -1.3737 -0.4973 0.0398 1.7963 2.4938 2.6432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9944 0.7624 0.3437 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.1006 -4.7410 -1.6509 -1.5058 -0.7845 0.6073 1.0754 1.4899 2.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9975 0.9051 0.0568 0.0053 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.0998 -4.7420 -1.7650 -1.4551 -0.8162 0.3533 1.4153 2.5874 2.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9966 0.9158 0.1459 0.0006 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.1014 -4.7587 -1.8281 -1.4052 -0.7491 0.3636 1.6751 2.6182 2.7869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9954 0.8921 0.1410 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.0985 -4.7525 -1.7924 -1.5088 -0.7785 0.4662 1.4366 2.7284 2.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9976 0.9030 0.0987 0.0005 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.7007 -14.6570 -14.6466 -10.1148 -4.4352 -2.0243 -1.7934 -1.0643 0.7775 1.7408 2.7473 3.0756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.9708 0.0264 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6974 -14.6566 -14.6462 -10.0868 -5.0301 -1.5526 -1.1776 -0.4246 0.4204 1.5986 2.0387 2.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9833 0.7132 0.1163 0.0001 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.7007 -14.6570 -14.6465 -10.1108 -4.4170 -1.9834 -1.5955 -1.2515 0.8955 1.0741 1.3233 3.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9986 0.9888 0.0146 0.0053 0.0011 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.7007 -14.6570 -14.6466 -10.1112 -4.4003 -2.0387 -1.7438 -1.1538 0.7479 1.4169 2.3791 3.0035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9812 0.0304 0.0005 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.7007 -14.6570 -14.6466 -10.1148 -4.4107 -2.0236 -1.6465 -1.0975 0.6943 1.4449 1.8747 2.6496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9990 0.9751 0.0389 0.0004 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.1032 -4.7541 -1.6799 -1.3746 -0.7942 0.2895 1.5528 1.7293 3.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9944 0.9085 0.1784 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.1028 -4.7672 -1.6122 -1.4152 -0.8161 0.6510 1.0846 1.7513 2.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9956 0.9157 0.0471 0.0050 0.0000 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7552 -14.6974 -14.6566 -14.6462 -10.0844 -5.0117 -1.5418 -1.2813 -0.4588 0.2601 1.6253 2.0086 2.6530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9905 0.7369 0.1948 0.0001 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7552 -14.6973 -14.6566 -14.6462 -10.0852 -4.9965 -1.5309 -1.2901 -0.5453 0.2129 1.4837 1.9883 3.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9909 0.7922 0.2229 0.0003 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7552 -14.6974 -14.6566 -14.6462 -10.0847 -5.0064 -1.5388 -1.2886 -0.4916 0.3697 1.4789 1.9487 2.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9908 0.7587 0.1382 0.0003 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7552 -14.6990 -14.6568 -14.6464 -10.0966 -4.7407 -1.7081 -1.5208 -0.7978 0.3676 1.2420 1.7190 2.8054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9978 0.9097 0.1392 0.0019 0.0000 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.0968 -4.7356 -1.7596 -1.5188 -0.8395 0.4279 1.3814 2.2300 2.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9977 0.9230 0.1133 0.0007 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7552 -14.6990 -14.6568 -14.6464 -10.0969 -4.7337 -1.7060 -1.5570 -0.7710 0.6140 1.0558 1.2971 3.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982 0.9003 0.0552 0.0060 0.0013 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.0971 -4.7285 -1.7568 -1.5544 -0.8100 0.5599 1.1699 2.0483 2.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9982 0.9137 0.0690 0.0030 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7552 -14.6974 -14.6566 -14.6462 -10.0826 -4.9821 -1.5371 -1.3667 -0.5755 0.3067 1.4288 1.7735 2.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9942 0.8097 0.1692 0.0005 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.1002 -4.7522 -1.6422 -1.4235 -0.8546 0.3706 1.3849 1.7472 2.5858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9958 0.9274 0.1378 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.0991 -4.7603 -1.6628 -1.4753 -0.8095 0.6599 1.0692 1.6164 2.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9970 0.9136 0.0454 0.0055 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.0996 -4.7426 -1.7444 -1.4705 -0.7466 0.3336 1.2677 1.7626 3.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9969 0.8911 0.1555 0.0016 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.0994 -4.7509 -1.7251 -1.5113 -0.8133 0.6243 1.4861 1.9304 2.7031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9976 0.9148 0.0529 0.0003 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.1010 -4.7720 -1.7757 -1.4311 -0.7760 0.6122 1.7102 2.0414 2.5094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9960 0.9021 0.0556 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.7007 -14.6570 -14.6466 -10.1128 -4.4260 -2.0006 -1.7006 -1.1713 0.7703 1.4286 1.9092 3.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.9828 0.0274 0.0005 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.7007 -14.6570 -14.6466 -10.1130 -4.4178 -2.0319 -1.7568 -1.1317 0.7601 1.5488 2.7683 2.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9790 0.0287 0.0002 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7756 -36.0902 -36.0819 -36.0417 -36.0211 -36.0133 -14.7582 -14.7553 -14.6990 -14.6568 -14.6464 -10.0987 -4.7500 -1.7812 -1.5065 -0.7787 0.5588 1.3074 2.1135 2.7894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9975 0.9030 0.0692 0.0012 0.0000 0.0000 the Fermi energy is -0.1538 ev ! total energy = -374.73671193 Ry Harris-Foulkes estimate = -374.73671193 Ry estimated scf accuracy < 2.5E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -338.56174310 Ry hartree contribution = 176.42654181 Ry xc contribution = -96.80205544 Ry ewald contribution = -115.77378104 Ry smearing contrib. (-TS) = -0.02567416 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00339618 0.00278857 0.00238373 atom 2 type 2 force = -0.00479277 -0.00211121 0.00235473 atom 3 type 3 force = 0.00818895 -0.00067736 -0.00473846 The non-local contrib. to forces atom 1 type 1 force = 0.00853253 -0.00776194 -0.00608235 atom 2 type 2 force = -0.00233675 0.04300813 0.02059942 atom 3 type 3 force = -0.06764308 -0.02840088 -0.01951195 The ionic contribution to forces atom 1 type 1 force = 0.16690408 -0.17431554 -0.10397917 atom 2 type 2 force = -6.95408617 -3.26289662 -3.05442236 atom 3 type 3 force = 6.78718208 3.43721216 3.15840154 The local contribution to forces atom 1 type 1 force = -0.17883566 0.18486232 0.11244460 atom 2 type 2 force = 6.92379565 3.21147830 3.02991513 atom 3 type 3 force = -6.71035723 -3.40943977 -3.14367863 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.02783556 0.00630190 0.00626284 atom 3 type 3 force = -0.00100227 -0.00004859 0.00005316 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = 0.00000656 -0.00000388 -0.00000361 Total force = 0.009485 Total SCF correction = 0.000008 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -13.03 -0.00007453 0.00001680 -0.00002953 -10.96 2.47 -4.34 0.00001680 -0.00005247 0.00004400 2.47 -7.72 6.47 -0.00002953 0.00004400 -0.00013874 -4.34 6.47 -20.41 kinetic stress (kbar) 3434.44 -2.82 -7.58 -2.82 3458.73 10.12 -7.58 10.12 3439.49 local stress (kbar) -12005.00 -1246.54 -1233.81 -1246.54 -96.89 270.43 -1233.81 270.43 0.75 nonloc. stress (kbar) 356.26 6.84 3.95 6.84 339.24 2.83 3.95 2.83 336.42 hartree stress (kbar) 8534.61 501.88 511.94 501.88 3347.32 -97.58 511.94 -97.58 3204.16 exc-cor stress (kbar) 2908.47 0.94 0.70 0.94 2903.64 -0.25 0.70 -0.25 2904.48 corecor stress (kbar) -4402.24 -0.26 -0.19 -0.26 -4401.71 -0.13 -0.19 -0.13 -4401.55 ewald stress (kbar) 1162.49 742.43 720.65 742.43 -5558.04 -178.95 720.65 -178.95 -5504.17 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 14 number of bfgs steps = 13 energy old = -374.7364769990 Ry energy new = -374.7367119259 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.297 new trust radius = 0.0625671162 bohr new conv_thr = 2.3E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.309771257 0.151087303 0.134423790 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 48347.2 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 48844.6 secs total energy = -374.73705531 Ry Harris-Foulkes estimate = -374.73706229 Ry estimated scf accuracy < 0.00003514 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 49174.6 secs total energy = -374.73705857 Ry Harris-Foulkes estimate = -374.73706573 Ry estimated scf accuracy < 0.00001332 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 49504.4 secs total energy = -374.73706189 Ry Harris-Foulkes estimate = -374.73706527 Ry estimated scf accuracy < 0.00000869 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 49807.8 secs total energy = -374.73706357 Ry Harris-Foulkes estimate = -374.73706375 Ry estimated scf accuracy < 0.00000044 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 50160.1 secs total energy = -374.73706370 Ry Harris-Foulkes estimate = -374.73706371 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 3.3 total cpu time spent up to now is 50517.6 secs total energy = -374.73706371 Ry Harris-Foulkes estimate = -374.73706371 Ry estimated scf accuracy < 7.9E-10 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-12, avg # of iterations = 3.0 total cpu time spent up to now is 50890.2 secs total energy = -374.73706371 Ry Harris-Foulkes estimate = -374.73706371 Ry estimated scf accuracy < 7.6E-11 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-13, avg # of iterations = 2.9 total cpu time spent up to now is 51238.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7539 -14.7013 -14.6558 -14.6458 -10.1244 -4.4141 -2.0350 -1.5452 -1.0342 0.7230 1.0295 1.8102 3.2525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9673 0.0351 0.0072 0.0000 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7568 -14.7538 -14.6976 -14.6554 -14.6455 -10.0942 -5.0202 -1.5405 -1.1655 -0.5431 0.0964 1.8771 2.5671 2.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9828 0.7943 0.3057 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.7013 -14.6558 -14.6458 -10.1207 -4.4114 -2.0186 -1.5769 -1.1571 0.8305 1.0615 1.5558 3.0397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9985 0.9820 0.0210 0.0060 0.0002 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7537 -14.6976 -14.6554 -14.6455 -10.0914 -5.0113 -1.5346 -1.2798 -0.4697 0.0487 1.7084 2.4731 2.7779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9907 0.7482 0.3413 0.0001 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7537 -14.6976 -14.6554 -14.6455 -10.0885 -5.0022 -1.5268 -1.3692 -0.4693 0.0392 1.7685 2.5062 2.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9944 0.7479 0.3486 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1068 -4.7450 -1.6511 -1.5108 -0.7872 0.6096 1.0763 1.4927 2.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9977 0.9080 0.0576 0.0055 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1061 -4.7459 -1.7707 -1.4555 -0.8180 0.3608 1.4131 2.5883 2.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9967 0.9182 0.1451 0.0006 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1077 -4.7623 -1.8315 -1.4079 -0.7543 0.3705 1.6793 2.6192 2.7879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9956 0.8962 0.1406 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1048 -4.7557 -1.7966 -1.5102 -0.7835 0.4703 1.4376 2.7289 2.7968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9977 0.9068 0.0993 0.0005 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.7013 -14.6558 -14.6458 -10.1209 -4.4275 -2.0424 -1.8052 -1.0743 0.7919 1.7590 2.7401 3.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9729 0.0254 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6976 -14.6554 -14.6455 -10.0933 -5.0389 -1.5582 -1.1745 -0.3977 0.4123 1.6116 2.0460 2.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9836 0.6982 0.1220 0.0001 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.7013 -14.6558 -14.6458 -10.1170 -4.4087 -2.0016 -1.6060 -1.2658 0.9042 1.0772 1.3343 3.1718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988 0.9899 0.0144 0.0054 0.0010 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.7013 -14.6558 -14.6458 -10.1173 -4.3933 -2.0537 -1.7559 -1.1653 0.7654 1.4314 2.3684 3.0031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9828 0.0288 0.0005 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.7013 -14.6558 -14.6458 -10.1209 -4.4039 -2.0405 -1.6579 -1.1080 0.7063 1.4575 1.8793 2.6457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9770 0.0379 0.0004 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1095 -4.7581 -1.6824 -1.3790 -0.7962 0.2925 1.5527 1.7312 3.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9948 0.9111 0.1799 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1091 -4.7707 -1.6173 -1.4179 -0.8185 0.6509 1.0901 1.7528 2.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9959 0.9183 0.0484 0.0050 0.0000 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7537 -14.6976 -14.6554 -14.6455 -10.0909 -5.0206 -1.5476 -1.2775 -0.4314 0.2577 1.6168 1.9969 2.6637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9906 0.7221 0.1995 0.0001 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7537 -14.6976 -14.6554 -14.6455 -10.0917 -5.0062 -1.5371 -1.2852 -0.5148 0.2102 1.4751 1.9813 3.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9910 0.7772 0.2282 0.0004 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7537 -14.6976 -14.6554 -14.6455 -10.0912 -5.0156 -1.5451 -1.2837 -0.4628 0.3646 1.4783 1.9460 2.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9909 0.7436 0.1433 0.0004 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1029 -4.7438 -1.7093 -1.5259 -0.8035 0.3705 1.2431 1.7173 2.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9979 0.9135 0.1406 0.0019 0.0001 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1031 -4.7391 -1.7654 -1.5195 -0.8409 0.4334 1.3774 2.2360 2.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9978 0.9251 0.1134 0.0008 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7537 -14.6994 -14.6556 -14.6456 -10.1032 -4.7371 -1.7056 -1.5621 -0.7772 0.6166 1.0586 1.2997 3.3226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9984 0.9046 0.0560 0.0061 0.0013 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1034 -4.7324 -1.7622 -1.5538 -0.8119 0.5678 1.1663 2.0546 2.7164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9983 0.9162 0.0684 0.0031 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7537 -14.6976 -14.6554 -14.6455 -10.0892 -4.9919 -1.5438 -1.3608 -0.5448 0.3042 1.4138 1.7820 2.6007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9942 0.7953 0.1736 0.0006 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1065 -4.7556 -1.6472 -1.4266 -0.8568 0.3743 1.3834 1.7475 2.5966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9961 0.9297 0.1388 0.0007 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1054 -4.7632 -1.6666 -1.4784 -0.8157 0.6606 1.0755 1.6166 2.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9972 0.9174 0.0464 0.0055 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1059 -4.7462 -1.7439 -1.4762 -0.7526 0.3369 1.2708 1.7624 3.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9971 0.8956 0.1567 0.0016 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1057 -4.7545 -1.7317 -1.5108 -0.8153 0.6295 1.4833 1.9385 2.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9977 0.9173 0.0530 0.0003 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1073 -4.7750 -1.7812 -1.4325 -0.7811 0.6181 1.7140 2.0468 2.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9962 0.9060 0.0556 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.7013 -14.6558 -14.6458 -10.1190 -4.4181 -2.0189 -1.7117 -1.1832 0.7795 1.4434 1.9103 3.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9994 0.9843 0.0269 0.0005 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.7013 -14.6558 -14.6458 -10.1191 -4.4105 -2.0483 -1.7688 -1.1425 0.7756 1.5629 2.7650 2.9972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9807 0.0274 0.0002 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7660 -36.0946 -36.0861 -36.0450 -36.0237 -36.0159 -14.7567 -14.7538 -14.6994 -14.6556 -14.6456 -10.1050 -4.7534 -1.7863 -1.5066 -0.7845 0.5673 1.3070 2.1193 2.7914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9976 0.9071 0.0685 0.0012 0.0000 0.0000 the Fermi energy is -0.1480 ev ! total energy = -374.73706371 Ry Harris-Foulkes estimate = -374.73706371 Ry estimated scf accuracy < 5.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -338.94358526 Ry hartree contribution = 176.61697813 Ry xc contribution = -96.80359926 Ry ewald contribution = -115.58118320 Ry smearing contrib. (-TS) = -0.02567413 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00317297 0.00264202 0.00255548 atom 2 type 2 force = -0.00564627 -0.00226523 0.00233849 atom 3 type 3 force = 0.00881924 -0.00037679 -0.00489397 The non-local contrib. to forces atom 1 type 1 force = 0.00793678 -0.00743983 -0.00645695 atom 2 type 2 force = -0.00429026 0.04156198 0.01859589 atom 3 type 3 force = -0.06860108 -0.02605868 -0.01884372 The ionic contribution to forces atom 1 type 1 force = 0.15969500 -0.16727919 -0.11433804 atom 2 type 2 force = -6.97702972 -3.18953296 -2.96101797 atom 3 type 3 force = 6.81733473 3.35681214 3.07535601 The local contribution to forces atom 1 type 1 force = -0.17080484 0.17735918 0.12334694 atom 2 type 2 force = 6.94756630 3.13954784 2.93865037 atom 3 type 3 force = -6.73889772 -3.33104192 -3.06146146 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.02811335 0.00616447 0.00610740 atom 3 type 3 force = -0.00102891 -0.00008525 0.00005367 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = 0.00001200 -0.00000464 -0.00000255 Total force = 0.010093 Total SCF correction = 0.000013 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -12.88 -0.00007156 0.00001729 -0.00002938 -10.53 2.54 -4.32 0.00001729 -0.00005181 0.00004467 2.54 -7.62 6.57 -0.00002938 0.00004467 -0.00013935 -4.32 6.57 -20.50 kinetic stress (kbar) 3434.29 -2.71 -7.58 -2.71 3459.26 10.30 -7.58 10.30 3439.68 local stress (kbar) -12146.06 -1209.67 -1191.17 -1209.67 -36.57 324.78 -1191.17 324.78 48.69 nonloc. stress (kbar) 356.41 6.71 3.75 6.71 339.22 2.76 3.75 2.76 336.33 hartree stress (kbar) 8595.78 486.59 493.85 486.59 3322.61 -121.24 493.85 -121.24 3183.99 exc-cor stress (kbar) 2908.49 0.92 0.67 0.92 2903.57 -0.27 0.67 -0.27 2904.42 corecor stress (kbar) -4402.24 -0.26 -0.18 -0.26 -4401.72 -0.12 -0.18 -0.12 -4401.55 ewald stress (kbar) 1242.80 720.96 696.34 720.96 -5593.99 -209.63 696.34 -209.63 -5532.06 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 15 number of bfgs steps = 14 energy old = -374.7367119259 Ry energy new = -374.7370637101 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.299 new trust radius = 0.0938506743 bohr new conv_thr = 3.5E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.316397795 0.143117378 0.129933817 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 51566.4 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.3 total cpu time spent up to now is 52105.4 secs total energy = -374.73758042 Ry Harris-Foulkes estimate = -374.73759771 Ry estimated scf accuracy < 0.00007744 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 52427.7 secs total energy = -374.73758472 Ry Harris-Foulkes estimate = -374.73759968 Ry estimated scf accuracy < 0.00002740 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-08, avg # of iterations = 3.0 total cpu time spent up to now is 52752.7 secs total energy = -374.73759113 Ry Harris-Foulkes estimate = -374.73759865 Ry estimated scf accuracy < 0.00001924 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 53066.9 secs total energy = -374.73759485 Ry Harris-Foulkes estimate = -374.73759521 Ry estimated scf accuracy < 0.00000091 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 53422.4 secs total energy = -374.73759515 Ry Harris-Foulkes estimate = -374.73759515 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-11, avg # of iterations = 3.0 total cpu time spent up to now is 53786.0 secs total energy = -374.73759516 Ry Harris-Foulkes estimate = -374.73759516 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-12, avg # of iterations = 3.0 total cpu time spent up to now is 54161.4 secs total energy = -374.73759516 Ry Harris-Foulkes estimate = -374.73759516 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-13, avg # of iterations = 2.7 total cpu time spent up to now is 54519.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7523 -14.7027 -14.6546 -14.6452 -10.1332 -4.4043 -2.0620 -1.5624 -1.0486 0.7326 1.0349 1.8391 3.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9707 0.0350 0.0073 0.0000 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7552 -14.7522 -14.6985 -14.6543 -14.6450 -10.1037 -5.0348 -1.5477 -1.1616 -0.4989 0.0919 1.8643 2.5678 2.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9832 0.7728 0.3156 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7027 -14.6546 -14.6452 -10.1295 -4.4005 -2.0457 -1.5931 -1.1752 0.8416 1.0662 1.5791 3.0464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9844 0.0207 0.0061 0.0002 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.6985 -14.6543 -14.6450 -10.1009 -5.0254 -1.5423 -1.2742 -0.4260 0.0463 1.6841 2.4683 2.7748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9909 0.7246 0.3500 0.0001 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7521 -14.6985 -14.6543 -14.6450 -10.0981 -5.0159 -1.5364 -1.3618 -0.4265 0.0384 1.7246 2.5248 2.6403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9945 0.7250 0.3561 0.0001 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1160 -4.7511 -1.6517 -1.5167 -0.7931 0.6131 1.0778 1.4974 2.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9979 0.9130 0.0590 0.0057 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1153 -4.7521 -1.7790 -1.4551 -0.8226 0.3719 1.4103 2.5895 2.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9969 0.9223 0.1441 0.0006 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7552 -14.7522 -14.7006 -14.6545 -14.6451 -10.1169 -4.7680 -1.8362 -1.4109 -0.7637 0.3807 1.6859 2.6208 2.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9959 0.9030 0.1400 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1140 -4.7608 -1.8028 -1.5111 -0.7926 0.4765 1.4395 2.7286 2.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9978 0.9129 0.1003 0.0005 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7523 -14.7027 -14.6546 -14.6452 -10.1298 -4.4163 -2.0694 -1.8223 -1.0897 0.8129 1.7865 2.7289 3.0725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9759 0.0239 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7552 -14.7522 -14.6986 -14.6543 -14.6449 -10.1029 -5.0520 -1.5664 -1.1693 -0.3566 0.4002 1.6303 2.0541 2.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9839 0.6745 0.1311 0.0001 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7027 -14.6546 -14.6452 -10.1259 -4.3966 -2.0286 -1.6214 -1.2874 0.9171 1.0804 1.3521 3.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9915 0.0141 0.0056 0.0010 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7027 -14.6546 -14.6452 -10.1262 -4.3831 -2.0763 -1.7736 -1.1828 0.7911 1.4538 2.3517 3.0023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9850 0.0266 0.0005 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7027 -14.6546 -14.6452 -10.1297 -4.3940 -2.0659 -1.6746 -1.1242 0.7237 1.4764 1.8867 2.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9797 0.0365 0.0004 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7552 -14.7522 -14.7006 -14.6545 -14.6451 -10.1186 -4.7643 -1.6859 -1.3845 -0.8010 0.2970 1.5525 1.7347 3.0661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9952 0.9156 0.1824 0.0002 0.0000 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1182 -4.7761 -1.6249 -1.4206 -0.8239 0.6507 1.0981 1.7553 2.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9961 0.9227 0.0503 0.0051 0.0000 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.6985 -14.6543 -14.6450 -10.1005 -5.0341 -1.5563 -1.2714 -0.3896 0.2541 1.6020 1.9789 2.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9907 0.6988 0.2069 0.0001 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.6985 -14.6543 -14.6450 -10.1012 -5.0208 -1.5464 -1.2774 -0.4683 0.2060 1.4605 1.9706 3.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9910 0.7532 0.2366 0.0004 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.6985 -14.6543 -14.6450 -10.1008 -5.0295 -1.5543 -1.2760 -0.4190 0.3569 1.4743 1.9427 2.3655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9910 0.7197 0.1513 0.0004 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1122 -4.7486 -1.7109 -1.5324 -0.8137 0.3749 1.2452 1.7147 2.8339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9981 0.9196 0.1427 0.0020 0.0001 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1124 -4.7446 -1.7739 -1.5193 -0.8449 0.4416 1.3721 2.2449 2.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9979 0.9289 0.1137 0.0008 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1125 -4.7425 -1.7048 -1.5687 -0.7883 0.6203 1.0633 1.3039 3.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9985 0.9114 0.0572 0.0062 0.0014 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1126 -4.7385 -1.7702 -1.5516 -0.8167 0.5795 1.1618 2.0643 2.7110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983 0.9206 0.0676 0.0034 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7521 -14.6985 -14.6543 -14.6450 -10.0988 -5.0065 -1.5537 -1.3517 -0.4980 0.3007 1.3886 1.7957 2.5875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9941 0.7723 0.1803 0.0007 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1157 -4.7610 -1.6542 -1.4302 -0.8619 0.3798 1.3816 1.7478 2.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9964 0.9336 0.1404 0.0008 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1147 -4.7678 -1.6722 -1.4819 -0.8266 0.6617 1.0850 1.6169 2.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9974 0.9235 0.0480 0.0055 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1151 -4.7520 -1.7429 -1.4836 -0.7633 0.3419 1.2758 1.7623 3.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9974 0.9028 0.1587 0.0016 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1149 -4.7601 -1.7413 -1.5088 -0.8200 0.6371 1.4797 1.9506 2.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9978 0.9216 0.0533 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7552 -14.7522 -14.7006 -14.6545 -14.6451 -10.1165 -4.7799 -1.7892 -1.4335 -0.7903 0.6266 1.7196 2.0547 2.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9964 0.9121 0.0557 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7027 -14.6546 -14.6452 -10.1278 -4.4064 -2.0462 -1.7278 -1.2011 0.7928 1.4654 1.9123 3.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9864 0.0264 0.0004 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7027 -14.6546 -14.6452 -10.1280 -4.3998 -2.0730 -1.7863 -1.1589 0.7984 1.5842 2.7597 2.9945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9830 0.0257 0.0002 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7509 -36.1013 -36.0924 -36.0501 -36.0278 -36.0198 -14.7551 -14.7522 -14.7006 -14.6545 -14.6451 -10.1143 -4.7588 -1.7936 -1.5058 -0.7948 0.5799 1.3067 2.1282 2.7937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9978 0.9136 0.0675 0.0013 0.0000 0.0000 the Fermi energy is -0.1390 ev ! total energy = -374.73759516 Ry Harris-Foulkes estimate = -374.73759516 Ry estimated scf accuracy < 1.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -339.49398372 Ry hartree contribution = 176.89111224 Ry xc contribution = -96.80576503 Ry ewald contribution = -115.30329880 Ry smearing contrib. (-TS) = -0.02565984 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00282746 0.00241986 0.00280956 atom 2 type 2 force = -0.00687435 -0.00244272 0.00235941 atom 3 type 3 force = 0.00970182 0.00002286 -0.00516898 The non-local contrib. to forces atom 1 type 1 force = 0.00701330 -0.00692110 -0.00700858 atom 2 type 2 force = -0.00720304 0.03935879 0.01552251 atom 3 type 3 force = -0.07001038 -0.02252668 -0.01791503 The ionic contribution to forces atom 1 type 1 force = 0.14860625 -0.15583850 -0.13003010 atom 2 type 2 force = -7.00538818 -3.07348362 -2.81531828 atom 3 type 3 force = 6.85678194 3.22932212 2.94534838 The local contribution to forces atom 1 type 1 force = -0.15845073 0.16517564 0.13984731 atom 2 type 2 force = 6.97723234 3.02575105 2.79630041 atom 3 type 3 force = -6.77600800 -3.20662105 -2.93268467 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.02849117 0.00594146 0.00585537 atom 3 type 3 force = -0.00108400 -0.00014689 0.00008684 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = 0.00001844 -0.00000807 -0.00000622 Total force = 0.010993 Total SCF correction = 0.000021 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -12.68 -0.00006741 0.00001789 -0.00002925 -9.92 2.63 -4.30 0.00001789 -0.00005090 0.00004561 2.63 -7.49 6.71 -0.00002925 0.00004561 -0.00014025 -4.30 6.71 -20.63 kinetic stress (kbar) 3434.02 -2.53 -7.57 -2.53 3460.02 10.55 -7.57 10.55 3439.97 local stress (kbar) -12350.80 -1152.83 -1126.05 -1152.83 51.95 404.45 -1126.05 404.45 117.65 nonloc. stress (kbar) 356.61 6.52 3.43 6.52 339.20 2.66 3.43 2.66 336.21 hartree stress (kbar) 8684.53 463.10 466.34 463.10 3286.29 -155.94 466.34 -155.94 3154.99 exc-cor stress (kbar) 2908.52 0.88 0.63 0.88 2903.48 -0.31 0.63 -0.31 2904.34 corecor stress (kbar) -4402.26 -0.25 -0.17 -0.25 -4401.72 -0.12 -0.17 -0.12 -4401.55 ewald stress (kbar) 1359.46 687.74 659.09 687.74 -5646.71 -254.59 659.09 -254.59 -5572.24 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 16 number of bfgs steps = 15 energy old = -374.7370637101 Ry energy new = -374.7375951577 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.282 new trust radius = 0.1407760115 bohr new conv_thr = 5.3E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.326322905 0.131148120 0.123235145 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 54852.9 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.8 total cpu time spent up to now is 55450.4 secs total energy = -374.73838821 Ry Harris-Foulkes estimate = -374.73843588 Ry estimated scf accuracy < 0.00017662 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-07, avg # of iterations = 3.0 total cpu time spent up to now is 55774.7 secs total energy = -374.73839704 Ry Harris-Foulkes estimate = -374.73842983 Ry estimated scf accuracy < 0.00005868 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 3.0 total cpu time spent up to now is 56100.5 secs total energy = -374.73841021 Ry Harris-Foulkes estimate = -374.73842624 Ry estimated scf accuracy < 0.00003998 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 56412.4 secs total energy = -374.73841805 Ry Harris-Foulkes estimate = -374.73841892 Ry estimated scf accuracy < 0.00000216 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 2.4 total cpu time spent up to now is 56738.6 secs total energy = -374.73841853 Ry Harris-Foulkes estimate = -374.73841855 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 3.3 total cpu time spent up to now is 74777.7 secs total energy = -374.73841858 Ry Harris-Foulkes estimate = -374.73841857 Ry estimated scf accuracy < 5.2E-09 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 75151.2 secs total energy = -374.73841858 Ry Harris-Foulkes estimate = -374.73841858 Ry estimated scf accuracy < 5.3E-10 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 3.0 total cpu time spent up to now is 75516.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20745 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7516 -14.7060 -14.6546 -14.6458 -10.1455 -4.3904 -2.1022 -1.5871 -1.0709 0.7457 1.0434 1.8829 3.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9753 0.0351 0.0076 0.0000 0.0000 k = 0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7011 -14.6543 -14.6457 -10.1172 -5.0566 -1.5582 -1.1545 -0.4319 0.0849 1.8402 2.5655 2.6428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9838 0.7381 0.3311 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7060 -14.6546 -14.6458 -10.1419 -4.3848 -2.0863 -1.6163 -1.2025 0.8568 1.0727 1.6149 3.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9874 0.0206 0.0064 0.0001 0.0000 k = 0.5000 0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7011 -14.6543 -14.6457 -10.1146 -5.0467 -1.5537 -1.2645 -0.3589 0.0422 1.6420 2.4611 2.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9911 0.6865 0.3639 0.0001 0.0000 0.0000 k = 0.5000-0.5000-0.5136 ( 20796 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7514 -14.7011 -14.6543 -14.6457 -10.1119 -5.0367 -1.5504 -1.3496 -0.3614 0.0379 1.6544 2.5517 2.6373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9945 0.6883 0.3673 0.0001 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7035 -14.6545 -14.6458 -10.1290 -4.7610 -1.6537 -1.5213 -0.8063 0.6181 1.0803 1.5057 2.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9981 0.9216 0.0611 0.0061 0.0003 0.0000 k = 0.7500-0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7035 -14.6545 -14.6458 -10.1282 -4.7618 -1.7906 -1.4520 -0.8338 0.3885 1.4073 2.5912 2.8630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9971 0.9296 0.1428 0.0007 0.0000 0.0000 k = 0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7035 -14.6545 -14.6458 -10.1299 -4.7772 -1.8427 -1.4127 -0.7815 0.3956 1.6961 2.6230 2.7917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9963 0.9138 0.1395 0.0001 0.0000 0.0000 k = 0.7500-0.7500-0.5136 ( 20794 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7035 -14.6545 -14.6458 -10.1271 -4.7692 -1.8116 -1.5097 -0.8101 0.4854 1.4429 2.7267 2.8261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9980 0.9227 0.1021 0.0006 0.0000 0.0000 k = 0.0000 0.0000-0.5136 ( 20814 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7060 -14.6546 -14.6458 -10.1422 -4.4002 -2.1099 -1.8465 -1.1130 0.8429 1.8278 2.7111 3.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9800 0.0221 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2568 ( 20770 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7011 -14.6543 -14.6457 -10.1166 -5.0719 -1.5779 -1.1603 -0.2938 0.3817 1.6564 2.0430 2.0942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9843 0.6370 0.1460 0.0001 0.0000 0.0000 k = 0.0000 0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7060 -14.6546 -14.6458 -10.1383 -4.3792 -2.0690 -1.6434 -1.3195 0.9357 1.0825 1.3804 3.2317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9935 0.0137 0.0060 0.0009 0.0000 k = 0.0000-0.5000 0.2568 ( 20770 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7060 -14.6546 -14.6458 -10.1386 -4.3683 -2.1106 -1.7987 -1.2097 0.8281 1.4890 2.3250 3.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9879 0.0238 0.0004 0.0000 0.0000 k = 0.0000-0.2500 0.1284 ( 20791 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7060 -14.6546 -14.6458 -10.1420 -4.3796 -2.1040 -1.6982 -1.1491 0.7482 1.5046 1.8992 2.6308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9834 0.0347 0.0004 0.0000 0.0000 k = 0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7035 -14.6545 -14.6458 -10.1315 -4.7743 -1.6906 -1.3902 -0.8124 0.3040 1.5520 1.7408 3.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9957 0.9234 0.1861 0.0002 0.0001 0.0000 k =-0.2500 0.0000-0.1284 ( 20791 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7035 -14.6545 -14.6458 -10.1312 -4.7848 -1.6359 -1.4217 -0.8357 0.6504 1.1094 1.7595 2.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9965 0.9302 0.0534 0.0051 0.0000 0.0000 k =-0.5000-0.2500-0.1284 ( 20790 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7011 -14.6543 -14.6457 -10.1142 -5.0544 -1.5686 -1.2610 -0.3257 0.2486 1.5743 1.9520 2.7042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9909 0.6616 0.2185 0.0002 0.0000 0.0000 k =-0.5000 0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7011 -14.6543 -14.6457 -10.1148 -5.0426 -1.5596 -1.2650 -0.3970 0.1991 1.4344 1.9548 3.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9911 0.7140 0.2501 0.0006 0.0000 0.0000 k = 0.5000-0.2500 0.1284 ( 20790 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7011 -14.6543 -14.6457 -10.1145 -5.0503 -1.5673 -1.2637 -0.3520 0.3454 1.4606 1.9400 2.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9910 0.6814 0.1640 0.0005 0.0000 0.0000 k = 0.2500 0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7035 -14.6545 -14.6458 -10.1253 -4.7566 -1.7128 -1.5392 -0.8330 0.3816 1.2490 1.7110 2.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9984 0.9294 0.1461 0.0021 0.0001 0.0000 k =-0.2500-0.5000 0.1284 ( 20790 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7035 -14.6545 -14.6458 -10.1254 -4.7536 -1.7860 -1.5160 -0.8552 0.4534 1.3652 2.2579 2.8947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9981 0.9354 0.1145 0.0010 0.0000 0.0000 k = 0.2500-0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7035 -14.6545 -14.6458 -10.1255 -4.7512 -1.7038 -1.5752 -0.8090 0.6252 1.0718 1.3106 3.3291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9987 0.9224 0.0594 0.0064 0.0014 0.0000 k =-0.2500 0.5000-0.1284 ( 20790 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7035 -14.6545 -14.6458 -10.1257 -4.7482 -1.7820 -1.5455 -0.8287 0.5967 1.1565 2.0794 2.7018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9984 0.9282 0.0667 0.0039 0.0000 0.0000 k =-0.5000-0.5000 0.5136 ( 20796 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7514 -14.7011 -14.6543 -14.6457 -10.1124 -5.0284 -1.5676 -1.3375 -0.4269 0.2955 1.3452 1.8179 2.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9941 0.7347 0.1909 0.0011 0.0000 0.0000 k =-0.2500-0.2500 0.0000 ( 20806 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7035 -14.6545 -14.6458 -10.1287 -4.7697 -1.6641 -1.4327 -0.8738 0.3877 1.3798 1.7478 2.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9967 0.9402 0.1431 0.0009 0.0000 0.0000 k =-0.7500 0.2500-0.2568 ( 20773 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7035 -14.6545 -14.6458 -10.1277 -4.7754 -1.6800 -1.4841 -0.8465 0.6633 1.0994 1.6174 2.9416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9976 0.9331 0.0506 0.0055 0.0001 0.0000 k =-0.7500-0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7035 -14.6545 -14.6458 -10.1281 -4.7612 -1.7409 -1.4921 -0.7834 0.3495 1.2838 1.7629 3.2747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9978 0.9144 0.1619 0.0017 0.0000 0.0000 k = 0.7500 0.2500 0.2568 ( 20773 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7035 -14.6545 -14.6458 -10.1279 -4.7690 -1.7553 -1.5029 -0.8312 0.6478 1.4750 1.9689 2.7040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9979 0.9289 0.0540 0.0004 0.0000 0.0000 k =-0.7500 0.0000-0.1284 ( 20773 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7035 -14.6545 -14.6458 -10.1295 -4.7879 -1.8004 -1.4323 -0.8075 0.6386 1.7278 2.0667 2.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9967 0.9220 0.0562 0.0001 0.0000 0.0000 k = 0.0000 0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7060 -14.6546 -14.6458 -10.1402 -4.3897 -2.0870 -1.7508 -1.2281 0.8113 1.4973 1.9160 3.0406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9891 0.0258 0.0004 0.0000 0.0000 k = 0.0000-0.7500 0.1284 ( 20773 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7544 -14.7515 -14.7060 -14.6546 -14.6458 -10.1404 -4.3844 -2.1101 -1.8110 -1.1839 0.8309 1.6159 2.7515 2.9908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9861 0.0234 0.0001 0.0000 0.0000 k =-0.7500-0.7500 0.5136 ( 20794 PWs) bands (ev): -49.7269 -36.1116 -36.1021 -36.0581 -36.0341 -36.0260 -14.7545 -14.7515 -14.7035 -14.6545 -14.6458 -10.1273 -4.7674 -1.8041 -1.5019 -0.8141 0.5982 1.3070 2.1420 2.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9979 0.9239 0.0663 0.0015 0.0000 0.0000 the Fermi energy is -0.1252 ev ! total energy = -374.73841858 Ry Harris-Foulkes estimate = -374.73841858 Ry estimated scf accuracy < 4.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -340.25779052 Ry hartree contribution = 177.27061664 Ry xc contribution = -96.80859852 Ry ewald contribution = -114.91704170 Ry smearing contrib. (-TS) = -0.02560447 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00229977 0.00206009 0.00319846 atom 2 type 2 force = -0.00858662 -0.00260036 0.00254913 atom 3 type 3 force = 0.01088639 0.00054028 -0.00574759 The non-local contrib. to forces atom 1 type 1 force = 0.00557920 -0.00607149 -0.00782531 atom 2 type 2 force = -0.01142788 0.03607086 0.01082751 atom 3 type 3 force = -0.07201371 -0.01725419 -0.01671037 The ionic contribution to forces atom 1 type 1 force = 0.13134861 -0.13675285 -0.15384558 atom 2 type 2 force = -7.02985684 -2.88631900 -2.58394108 atom 3 type 3 force = 6.89850823 3.02307185 2.73778666 The local contribution to forces atom 1 type 1 force = -0.13922386 0.14488541 0.16486199 atom 2 type 2 force = 7.00379764 2.84209523 2.57020323 atom 3 type 3 force = -6.81452950 -3.00505759 -2.72691027 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.02892643 0.00556789 0.00546255 atom 3 type 3 force = -0.00111696 -0.00021586 0.00009719 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = 0.00004172 -0.00000236 -0.00001922 Total force = 0.012322 Total SCF correction = 0.000046 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -12.43 -0.00006219 0.00001850 -0.00002926 -9.15 2.72 -4.30 0.00001850 -0.00004974 0.00004688 2.72 -7.32 6.90 -0.00002926 0.00004688 -0.00014152 -4.30 6.90 -20.82 kinetic stress (kbar) 3433.53 -2.23 -7.54 -2.23 3461.11 10.90 -7.54 10.90 3440.41 local stress (kbar) -12640.67 -1064.06 -1025.51 -1064.06 179.58 519.30 -1025.51 519.30 214.34 nonloc. stress (kbar) 356.81 6.20 2.92 6.20 339.15 2.49 2.92 2.49 336.05 hartree stress (kbar) 8810.13 426.63 424.12 426.63 3233.79 -205.95 424.12 -205.95 3114.35 exc-cor stress (kbar) 2908.57 0.82 0.57 0.82 2903.35 -0.36 0.57 -0.36 2904.22 corecor stress (kbar) -4402.27 -0.25 -0.16 -0.25 -4401.72 -0.11 -0.16 -0.11 -4401.55 ewald stress (kbar) 1524.75 635.60 601.29 635.60 -5722.57 -319.37 601.29 -319.37 -5628.64 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 17 number of bfgs steps = 16 energy old = -374.7375951577 Ry energy new = -374.7384185766 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.243 new trust radius = 0.2111640173 bohr new conv_thr = 8.2E-11 Ry ATOMIC_POSITIONS (crystal) Li 0.000000000 0.000000000 0.000000000 0 0 0 In 0.000000000 -0.000000000 0.500000000 0 0 0 Te 0.341204820 0.113185945 0.113206568 Writing output data file lit.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 total cpu time spent up to now is 75852.7 secs per-process dynamical memory: 364.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.7 total cpu time spent up to now is 76503.3 secs total energy = -374.73969233 Ry Harris-Foulkes estimate = -374.73981403 Ry estimated scf accuracy < 0.00039563 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 2.9 total cpu time spent up to now is 76829.8 secs total energy = -374.73971352 Ry Harris-Foulkes estimate = -374.73977763 Ry estimated scf accuracy < 0.00011207 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 2.9 total cpu time spent up to now is 77165.1 secs total energy = -374.73973732 Ry Harris-Foulkes estimate = -374.73976955 Ry estimated scf accuracy < 0.00007745 Ry iteration # 4 ecut= 80.00 Ry beta=0.70