Program PWSCF v.6.2 (svn rev. 14038) starts on 10Jan2018 at 13: 3: 4 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 12 processor cores Number of MPI processes: 1 Threads/MPI process: 12 MPI processes distributed on 1 nodes Waiting for input... Reading input from standard input 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 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 6737 6737 1765 663493 663493 89905 bravais-lattice index = 0 lattice parameter (alat) = 15.3199 a.u. unit-cell volume = 5751.5488 (a.u.)^3 number of atoms/cell = 60 number of atomic types = 4 number of electrons = 290.00 number of Kohn-Sham states= 174 kinetic-energy cutoff = 90.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 local-TF mixing Exchange-correlation = PW91 ( 1 4 2 2 0 0) nstep = 100 celldm(1)= 15.319934 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.599610 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.625152 ) PseudoPot. # 1 for Sr read from file: /home/adewale/pseudo/nc/pw/Sr.pw91-n-nc.UPF MD5 check sum: d8462b7e3934762dab7d694190892af3 Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1221 points, 2 beta functions with: l(1) = 1 l(2) = 2 PseudoPot. # 2 for Ta read from file: /home/adewale/pseudo/nc/pw/Ta.pw91-n-nc.UPF MD5 check sum: 8e107d8529370d2de9176200a2d63764 Pseudo is Norm-conserving + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1273 points, 2 beta functions with: l(1) = 1 l(2) = 2 PseudoPot. # 3 for Ti read from file: /home/adewale/pseudo/nc/pw/Ti.pw91-n-nc.UPF MD5 check sum: 4ebe6020398423d654dfc07979e140cc Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1177 points, 2 beta functions with: l(1) = 1 l(2) = 2 PseudoPot. # 4 for O read from file: /home/adewale/pseudo/nc/pw/O.pw91-nc.UPF MD5 check sum: 3562f0b5cac1cbc4b6cf0e051888f482 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1095 points, 1 beta functions with: l(1) = 1 atomic species valence mass pseudopotential Sr 2.00 87.62000 Sr( 1.00) Ta 5.00 180.94790 Ta( 1.00) Ti 4.00 47.86700 Ti( 1.00) O 6.00 15.99940 O ( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.2180797 0.2180797 0.2253250 ) 2 Sr tau( 2) = ( 0.7819203 0.2180797 0.2253250 ) 3 Sr tau( 3) = ( 0.2180797 0.7819203 0.2253250 ) 4 Sr tau( 4) = ( 0.7819203 0.7819203 0.2253250 ) 5 Sr tau( 5) = ( 0.2819203 0.2819203 0.8410817 ) 6 Sr tau( 6) = ( 0.7180797 0.2819203 0.8410817 ) 7 Sr tau( 7) = ( 0.2819203 0.7180797 0.8410817 ) 8 Sr tau( 8) = ( 0.7180797 0.7180797 0.8410817 ) 9 Sr tau( 9) = ( 0.2500000 0.2500000 1.3330083 ) 10 Sr tau( 10) = ( 0.7500000 0.2500000 1.3330083 ) 11 Sr tau( 11) = ( 0.2500000 0.7500000 1.3330083 ) 12 Sr tau( 12) = ( 0.7500000 0.7500000 1.3330083 ) 13 Ta tau( 13) = ( 0.0000000 0.0000000 0.1119977 ) 14 Ti tau( 14) = ( 0.5000000 0.0000000 -0.0051969 ) 15 Ti tau( 15) = ( 0.0000000 0.5000000 -0.0051969 ) 16 Ti tau( 16) = ( 0.5000000 0.5000000 -0.0248545 ) 17 Ti tau( 17) = ( 0.0000000 0.0000000 0.6085101 ) 18 Ti tau( 18) = ( 0.5000000 0.0000000 0.5332033 ) 19 Ti tau( 19) = ( 0.0000000 0.5000000 0.5332033 ) 20 Ti tau( 20) = ( 0.5000000 0.5000000 0.4578966 ) 21 Ti tau( 21) = ( 0.0000000 0.0000000 1.0912612 ) 22 Ti tau( 22) = ( 0.5000000 0.0000000 1.0716035 ) 23 Ti tau( 23) = ( 0.0000000 0.5000000 1.0716035 ) 24 Ta tau( 24) = ( 0.5000000 0.5000000 0.9544090 ) 25 O tau( 25) = ( 0.2541225 0.0000000 -0.0323359 ) 26 O tau( 26) = ( 0.0000000 0.2541225 -0.0323359 ) 27 O tau( 27) = ( 0.0000000 0.0000000 0.3672536 ) 28 O tau( 28) = ( 0.7458775 0.0000000 -0.0323359 ) 29 O tau( 29) = ( 0.5000000 0.2501574 -0.0109750 ) 30 O tau( 30) = ( 0.5000000 0.0000000 0.2575459 ) 31 O tau( 31) = ( 0.2501574 0.5000000 -0.0109750 ) 32 O tau( 32) = ( 0.0000000 0.7458775 -0.0323359 ) 33 O tau( 33) = ( 0.0000000 0.5000000 0.2575459 ) 34 O tau( 34) = ( 0.7498426 0.5000000 -0.0109750 ) 35 O tau( 35) = ( 0.5000000 0.7498426 -0.0109750 ) 36 O tau( 36) = ( 0.5000000 0.5000000 0.2179979 ) 37 O tau( 37) = ( 0.2546499 0.0000000 0.5880778 ) 38 O tau( 38) = ( 0.0000000 0.2546499 0.5880778 ) 39 O tau( 39) = ( 0.0000000 0.0000000 0.8484088 ) 40 O tau( 40) = ( 0.7453501 0.0000000 0.5880778 ) 41 O tau( 41) = ( 0.5000000 0.2453501 0.4783288 ) 42 O tau( 42) = ( 0.5000000 0.0000000 0.8088608 ) 43 O tau( 43) = ( 0.2453501 0.5000000 0.4783288 ) 44 O tau( 44) = ( 0.0000000 0.7453501 0.5880778 ) 45 O tau( 45) = ( 0.0000000 0.5000000 0.8088608 ) 46 O tau( 46) = ( 0.7546499 0.5000000 0.4783288 ) 47 O tau( 47) = ( 0.5000000 0.7546499 0.4783288 ) 48 O tau( 48) = ( 0.5000000 0.5000000 0.6991531 ) 49 O tau( 49) = ( 0.2498426 0.0000000 1.0773817 ) 50 O tau( 50) = ( 0.0000000 0.2498426 1.0773817 ) 51 O tau( 51) = ( 0.0000000 0.0000000 1.3418935 ) 52 O tau( 52) = ( 0.7501574 0.0000000 1.0773817 ) 53 O tau( 53) = ( 0.5000000 0.2458775 1.0987426 ) 54 O tau( 54) = ( 0.5000000 0.0000000 1.3330083 ) 55 O tau( 55) = ( 0.2458775 0.5000000 1.0987426 ) 56 O tau( 56) = ( 0.0000000 0.7501574 1.0773817 ) 57 O tau( 57) = ( 0.0000000 0.5000000 1.3330083 ) 58 O tau( 58) = ( 0.7541225 0.5000000 1.0987426 ) 59 O tau( 59) = ( 0.5000000 0.7541225 1.0987426 ) 60 O tau( 60) = ( 0.5000000 0.5000000 1.3241232 ) number of k points= 12 gaussian smearing, width (Ry)= 0.5000 cart. coord. in units 2pi/alat k( 1) = ( 0.0833333 0.0833333 0.0781440), wk = 0.1111111 k( 2) = ( 0.0833333 0.0833333 0.2344321), wk = 0.1111111 k( 3) = ( 0.0833333 0.2500000 0.0781440), wk = 0.2222222 k( 4) = ( 0.0833333 0.2500000 0.2344321), wk = 0.2222222 k( 5) = ( 0.0833333 0.4166667 0.0781440), wk = 0.2222222 k( 6) = ( 0.0833333 0.4166667 0.2344321), wk = 0.2222222 k( 7) = ( 0.2500000 0.2500000 0.0781440), wk = 0.1111111 k( 8) = ( 0.2500000 0.2500000 0.2344321), wk = 0.1111111 k( 9) = ( 0.2500000 0.4166667 0.0781440), wk = 0.2222222 k( 10) = ( 0.2500000 0.4166667 0.2344321), wk = 0.2222222 k( 11) = ( 0.4166667 0.4166667 0.0781440), wk = 0.1111111 k( 12) = ( 0.4166667 0.4166667 0.2344321), wk = 0.1111111 Dense grid: 663493 G-vectors FFT dimensions: ( 96, 96, 150) Estimated max dynamical RAM per process > 5.33 GB Initial potential from superposition of free atoms starting charge 289.88783, renormalised to 290.00000 Starting wfc are 360 randomized atomic wfcs total cpu time spent up to now is 1464.2 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 negative rho (up, down): 5.307E-04 0.000E+00 total cpu time spent up to now is 2793.7 secs total energy = -2132.32561559 Ry Harris-Foulkes estimate = -2143.56879943 Ry estimated scf accuracy < 58.03043764 Ry iteration # 2 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 negative rho (up, down): 4.588E-01 0.000E+00 total cpu time spent up to now is 3766.0 secs total energy = -2119.14620335 Ry Harris-Foulkes estimate = -2133.39586917 Ry estimated scf accuracy < 27.59130900 Ry iteration # 3 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.51E-03, avg # of iterations = 9.3 negative rho (up, down): 4.644E-01 0.000E+00 total cpu time spent up to now is 5113.5 secs total energy = -2122.62387735 Ry Harris-Foulkes estimate = -2123.10529665 Ry estimated scf accuracy < 15.05659166 Ry iteration # 4 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 2.5 negative rho (up, down): 4.931E-01 0.000E+00 total cpu time spent up to now is 6020.5 secs total energy = -2118.61679080 Ry Harris-Foulkes estimate = -2122.79588959 Ry estimated scf accuracy < 13.57909834 Ry iteration # 5 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.68E-03, avg # of iterations = 6.3 negative rho (up, down): 4.978E-01 0.000E+00 total cpu time spent up to now is 7005.8 secs total energy = -2119.17145954 Ry Harris-Foulkes estimate = -2119.48962471 Ry estimated scf accuracy < 1.67561348 Ry iteration # 6 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.78E-04, avg # of iterations = 14.4 negative rho (up, down): 4.952E-01 0.000E+00 total cpu time spent up to now is 8661.7 secs total energy = -2119.40920689 Ry Harris-Foulkes estimate = -2119.45110910 Ry estimated scf accuracy < 1.85906672 Ry iteration # 7 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 1.0 negative rho (up, down): 3.002E-01 0.000E+00 total cpu time spent up to now is 9503.0 secs total energy = -2118.93946444 Ry Harris-Foulkes estimate = -2119.41764705 Ry estimated scf accuracy < 1.75635461 Ry iteration # 8 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.78E-04, avg # of iterations = 14.4 negative rho (up, down): 2.767E-01 0.000E+00 total cpu time spent up to now is 11316.1 secs total energy = -2119.36720067 Ry Harris-Foulkes estimate = -2120.03546667 Ry estimated scf accuracy < 14.15952533 Ry iteration # 9 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 7.3 negative rho (up, down): 2.798E-01 0.000E+00 total cpu time spent up to now is 12265.4 secs total energy = -2118.77589165 Ry Harris-Foulkes estimate = -2119.42028708 Ry estimated scf accuracy < 9.94544260 Ry iteration # 10 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 9.6 negative rho (up, down): 9.913E-02 0.000E+00 total cpu time spent up to now is 13720.8 secs total energy = -2118.82421861 Ry Harris-Foulkes estimate = -2119.17598011 Ry estimated scf accuracy < 1.17374270 Ry iteration # 11 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.05E-04, avg # of iterations = 12.9 negative rho (up, down): 2.665E-03 0.000E+00 total cpu time spent up to now is 15461.9 secs total energy = -2119.46044351 Ry Harris-Foulkes estimate = -2119.50359662 Ry estimated scf accuracy < 8.77835984 Ry iteration # 12 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 1.2 negative rho (up, down): 6.585E-04 0.000E+00 total cpu time spent up to now is 16301.7 secs total energy = -2118.45825541 Ry Harris-Foulkes estimate = -2119.47451561 Ry estimated scf accuracy < 8.88429786 Ry iteration # 13 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 11.7 negative rho (up, down): 2.519E-04 0.000E+00 total cpu time spent up to now is 17870.2 secs total energy = -2118.90174386 Ry Harris-Foulkes estimate = -2118.89100086 Ry estimated scf accuracy < 3.19711628 Ry iteration # 14 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 2.6 negative rho (up, down): 9.423E-05 0.000E+00 total cpu time spent up to now is 18742.7 secs total energy = -2118.89444504 Ry Harris-Foulkes estimate = -2118.92593695 Ry estimated scf accuracy < 3.52414065 Ry iteration # 15 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 1.0 negative rho (up, down): 7.369E-07 0.000E+00 total cpu time spent up to now is 19596.5 secs total energy = -2118.79607197 Ry Harris-Foulkes estimate = -2118.89791303 Ry estimated scf accuracy < 3.32264686 Ry iteration # 16 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 12.6 negative rho (up, down): 2.919E-05 0.000E+00 total cpu time spent up to now is 20902.1 secs total energy = -2118.90481576 Ry Harris-Foulkes estimate = -2118.93433169 Ry estimated scf accuracy < 2.13044207 Ry iteration # 17 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 1.0 negative rho (up, down): 1.267E-04 0.000E+00 total cpu time spent up to now is 21730.4 secs total energy = -2118.58761349 Ry Harris-Foulkes estimate = -2118.90791339 Ry estimated scf accuracy < 2.00325884 Ry iteration # 18 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 9.1 negative rho (up, down): 1.909E-04 0.000E+00 total cpu time spent up to now is 23088.6 secs total energy = -2118.84178915 Ry Harris-Foulkes estimate = -2118.79898642 Ry estimated scf accuracy < 0.48009908 Ry iteration # 19 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.66E-04, avg # of iterations = 12.6 negative rho (up, down): 1.259E-04 0.000E+00 total cpu time spent up to now is 24448.0 secs total energy = -2118.75967647 Ry Harris-Foulkes estimate = -2118.90445241 Ry estimated scf accuracy < 1.46471478 Ry iteration # 20 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 12.9 negative rho (up, down): 8.408E-05 0.000E+00 total cpu time spent up to now is 25740.6 secs total energy = -2118.82952620 Ry Harris-Foulkes estimate = -2118.80666585 Ry estimated scf accuracy < 0.64544805 Ry iteration # 21 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 1.0 negative rho (up, down): 8.514E-05 0.000E+00 total cpu time spent up to now is 26551.8 secs total energy = -2118.77770705 Ry Harris-Foulkes estimate = -2118.83294622 Ry estimated scf accuracy < 0.78202800 Ry iteration # 22 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 1.0 negative rho (up, down): 7.582E-04 0.000E+00 total cpu time spent up to now is 27365.2 secs total energy = -2118.77041227 Ry Harris-Foulkes estimate = -2118.78317787 Ry estimated scf accuracy < 0.51357409 Ry iteration # 23 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 10.4 negative rho (up, down): 2.432E-03 0.000E+00 total cpu time spent up to now is 28453.7 secs total energy = -2118.79545357 Ry Harris-Foulkes estimate = -2118.78856135 Ry estimated scf accuracy < 0.16000132 Ry iteration # 24 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.52E-05, avg # of iterations = 8.9 negative rho (up, down): 7.362E-04 0.000E+00 total cpu time spent up to now is 29553.4 secs total energy = -2118.74831866 Ry Harris-Foulkes estimate = -2118.80399128 Ry estimated scf accuracy < 0.30836771 Ry iteration # 25 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.52E-05, avg # of iterations = 13.3 negative rho (up, down): 7.087E-04 0.000E+00 total cpu time spent up to now is 31165.5 secs total energy = -2118.77388726 Ry Harris-Foulkes estimate = -2118.80000766 Ry estimated scf accuracy < 0.27413064 Ry iteration # 26 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.52E-05, avg # of iterations = 9.8 negative rho (up, down): 8.939E-04 0.000E+00 total cpu time spent up to now is 32423.9 secs total energy = -2118.78776659 Ry Harris-Foulkes estimate = -2118.79060534 Ry estimated scf accuracy < 0.13866811 Ry iteration # 27 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.78E-05, avg # of iterations = 1.0 negative rho (up, down): 3.991E-04 0.000E+00 total cpu time spent up to now is 33274.6 secs total energy = -2118.78258809 Ry Harris-Foulkes estimate = -2118.78825820 Ry estimated scf accuracy < 0.11718708 Ry iteration # 28 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.04E-05, avg # of iterations = 2.7 negative rho (up, down): 8.590E-05 0.000E+00 total cpu time spent up to now is 34119.7 secs total energy = -2118.77694300 Ry Harris-Foulkes estimate = -2118.78334662 Ry estimated scf accuracy < 0.07536604 Ry iteration # 29 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.60E-05, avg # of iterations = 14.2 negative rho (up, down): 1.577E-04 0.000E+00 total cpu time spent up to now is 35430.9 secs total energy = -2118.79107289 Ry Harris-Foulkes estimate = -2118.79266237 Ry estimated scf accuracy < 0.19027996 Ry iteration # 30 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.2 negative rho (up, down): 5.046E-05 0.000E+00 total cpu time spent up to now is 36084.8 secs total energy = -2118.79883458 Ry Harris-Foulkes estimate = -2118.79126588 Ry estimated scf accuracy < 0.18071800 Ry iteration # 31 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.7 negative rho (up, down): 4.043E-05 0.000E+00 total cpu time spent up to now is 36775.3 secs total energy = -2118.79966036 Ry Harris-Foulkes estimate = -2118.79994883 Ry estimated scf accuracy < 0.25543834 Ry iteration # 32 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.0 negative rho (up, down): 8.528E-05 0.000E+00 total cpu time spent up to now is 37422.9 secs total energy = -2118.79583525 Ry Harris-Foulkes estimate = -2118.79984904 Ry estimated scf accuracy < 0.25492539 Ry iteration # 33 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.0 negative rho (up, down): 8.026E-05 0.000E+00 total cpu time spent up to now is 38072.0 secs total energy = -2118.78699760 Ry Harris-Foulkes estimate = -2118.79600116 Ry estimated scf accuracy < 0.22847019 Ry iteration # 34 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 4.6 total cpu time spent up to now is 38776.7 secs total energy = -2118.78892289 Ry Harris-Foulkes estimate = -2118.78823492 Ry estimated scf accuracy < 0.13764971 Ry iteration # 35 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 39423.6 secs total energy = -2118.78250768 Ry Harris-Foulkes estimate = -2118.78922625 Ry estimated scf accuracy < 0.14660105 Ry iteration # 36 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 8.0 total cpu time spent up to now is 40205.0 secs total energy = -2118.78465714 Ry Harris-Foulkes estimate = -2118.78462592 Ry estimated scf accuracy < 0.04692020 Ry iteration # 37 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.62E-05, avg # of iterations = 8.1 total cpu time spent up to now is 40995.5 secs total energy = -2118.78252628 Ry Harris-Foulkes estimate = -2118.78585911 Ry estimated scf accuracy < 0.02062863 Ry iteration # 38 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.11E-06, avg # of iterations = 14.4 total cpu time spent up to now is 42224.6 secs total energy = -2118.78062512 Ry Harris-Foulkes estimate = -2118.79365449 Ry estimated scf accuracy < 0.22650397 Ry iteration # 39 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.11E-06, avg # of iterations = 14.8 total cpu time spent up to now is 43424.9 secs total energy = -2118.78699708 Ry Harris-Foulkes estimate = -2118.78708024 Ry estimated scf accuracy < 0.00148779 Ry iteration # 40 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.13E-07, avg # of iterations = 16.8 total cpu time spent up to now is 44707.5 secs total energy = -2118.78646078 Ry Harris-Foulkes estimate = -2118.78733860 Ry estimated scf accuracy < 0.00757758 Ry iteration # 41 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.13E-07, avg # of iterations = 15.3 total cpu time spent up to now is 46032.1 secs total energy = -2118.78574738 Ry Harris-Foulkes estimate = -2118.78738361 Ry estimated scf accuracy < 0.00951746 Ry iteration # 42 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.13E-07, avg # of iterations = 16.1 total cpu time spent up to now is 47503.9 secs total energy = -2118.78761731 Ry Harris-Foulkes estimate = -2118.78858051 Ry estimated scf accuracy < 0.04907892 Ry iteration # 43 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.13E-07, avg # of iterations = 13.2 total cpu time spent up to now is 48515.3 secs total energy = -2118.78728677 Ry Harris-Foulkes estimate = -2118.78775986 Ry estimated scf accuracy < 0.02468905 Ry iteration # 44 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.13E-07, avg # of iterations = 10.8 total cpu time spent up to now is 49351.2 secs total energy = -2118.78710650 Ry Harris-Foulkes estimate = -2118.78733979 Ry estimated scf accuracy < 0.01653574 Ry iteration # 45 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.13E-07, avg # of iterations = 8.8 total cpu time spent up to now is 50176.1 secs total energy = -2118.78632450 Ry Harris-Foulkes estimate = -2118.78718739 Ry estimated scf accuracy < 0.00868120 Ry iteration # 46 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.13E-07, avg # of iterations = 14.5 total cpu time spent up to now is 51489.8 secs total energy = -2118.78673062 Ry Harris-Foulkes estimate = -2118.78743966 Ry estimated scf accuracy < 0.01152020 Ry iteration # 47 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.13E-07, avg # of iterations = 16.0 total cpu time spent up to now is 52706.8 secs total energy = -2118.78709664 Ry Harris-Foulkes estimate = -2118.78709455 Ry estimated scf accuracy < 0.00009464 Ry iteration # 48 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.26E-08, avg # of iterations = 15.2 total cpu time spent up to now is 53855.3 secs total energy = -2118.78710981 Ry Harris-Foulkes estimate = -2118.78711236 Ry estimated scf accuracy < 0.00020432 Ry iteration # 49 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.26E-08, avg # of iterations = 3.6 total cpu time spent up to now is 54534.8 secs total energy = -2118.78709658 Ry Harris-Foulkes estimate = -2118.78711061 Ry estimated scf accuracy < 0.00018299 Ry iteration # 50 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.26E-08, avg # of iterations = 11.8 total cpu time spent up to now is 55523.7 secs total energy = -2118.78710303 Ry Harris-Foulkes estimate = -2118.78710411 Ry estimated scf accuracy < 0.00001742 Ry iteration # 51 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.01E-09, avg # of iterations = 17.2 total cpu time spent up to now is 56590.9 secs total energy = -2118.78710346 Ry Harris-Foulkes estimate = -2118.78710447 Ry estimated scf accuracy < 0.00000918 Ry iteration # 52 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.17E-09, avg # of iterations = 17.2 total cpu time spent up to now is 57617.6 secs total energy = -2118.78710445 Ry Harris-Foulkes estimate = -2118.78710447 Ry estimated scf accuracy < 0.00002032 Ry iteration # 53 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.17E-09, avg # of iterations = 4.6 total cpu time spent up to now is 58310.5 secs total energy = -2118.78710349 Ry Harris-Foulkes estimate = -2118.78710460 Ry estimated scf accuracy < 0.00002028 Ry iteration # 54 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.17E-09, avg # of iterations = 13.4 total cpu time spent up to now is 59347.5 secs total energy = -2118.78710308 Ry Harris-Foulkes estimate = -2118.78710451 Ry estimated scf accuracy < 0.00002606 Ry iteration # 55 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.17E-09, avg # of iterations = 12.2 total cpu time spent up to now is 60190.4 secs total energy = -2118.78710236 Ry Harris-Foulkes estimate = -2118.78710341 Ry estimated scf accuracy < 0.00001039 Ry iteration # 56 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.17E-09, avg # of iterations = 15.3 total cpu time spent up to now is 61370.8 secs total energy = -2118.78710329 Ry Harris-Foulkes estimate = -2118.78710437 Ry estimated scf accuracy < 0.00002427 Ry iteration # 57 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.17E-09, avg # of iterations = 4.2 total cpu time spent up to now is 62057.1 secs total energy = -2118.78710247 Ry Harris-Foulkes estimate = -2118.78710347 Ry estimated scf accuracy < 0.00001603 Ry iteration # 58 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.17E-09, avg # of iterations = 14.3 total cpu time spent up to now is 63145.1 secs total energy = -2118.78710382 Ry Harris-Foulkes estimate = -2118.78710406 Ry estimated scf accuracy < 0.00001284 Ry iteration # 59 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.17E-09, avg # of iterations = 3.2 total cpu time spent up to now is 63821.0 secs total energy = -2118.78710378 Ry Harris-Foulkes estimate = -2118.78710386 Ry estimated scf accuracy < 0.00001120 Ry iteration # 60 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 1.0 total cpu time spent up to now is 64473.5 secs total energy = -2118.78710358 Ry Harris-Foulkes estimate = -2118.78710379 Ry estimated scf accuracy < 0.00001057 Ry iteration # 61 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 1.0 total cpu time spent up to now is 65123.5 secs total energy = -2118.78710315 Ry Harris-Foulkes estimate = -2118.78710360 Ry estimated scf accuracy < 0.00000891 Ry iteration # 62 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.07E-09, avg # of iterations = 12.5 total cpu time spent up to now is 66030.1 secs End of self-consistent calculation k = 0.0833 0.0833 0.0781 ( 82897 PWs) bands (ev): -839.8308-839.8304-839.8303-839.8301-839.5395-839.5391 -14.0336 -13.9110 -13.6458 -13.6422 -13.5259 -13.4461 -13.4127 -13.3617 -13.3345 -13.3101 -13.2846 -13.2780 -13.2394 -13.1928 -13.1820 -13.1547 -13.0190 -13.0021 -12.9215 -12.9129 -12.8983 -12.8934 -12.8920 -12.8799 -12.8739 -12.7818 -12.6549 -12.6246 -12.6067 -12.6058 -12.5972 -12.5621 -12.5461 -12.5414 -12.4969 -12.4555 -0.7762 -0.7135 -0.5810 -0.4655 -0.4378 -0.4293 -0.3853 -0.3028 -0.2925 -0.2539 -0.2408 -0.0965 -0.0832 0.0004 0.0102 0.1107 0.1737 0.1800 0.1893 0.2114 0.2454 0.2587 0.3406 0.3848 0.3869 0.4558 0.4734 0.5384 0.5764 0.5877 0.5903 0.5994 0.6425 0.6486 0.6662 0.6731 0.7107 0.7344 0.8094 0.8389 0.9518 0.9617 1.0015 1.0229 1.0570 1.1163 1.1399 1.1836 1.2136 1.2516 1.2626 1.2786 1.3705 1.3717 1.3934 1.4209 1.4406 1.4530 1.4553 1.4833 1.6119 1.6178 1.6253 1.6397 1.6514 1.6748 1.6968 1.7557 1.7584 1.7758 1.8141 1.8344 1.8866 1.9263 1.9785 1.9938 2.1008 2.1122 2.1211 2.1480 2.1896 2.1906 2.2514 2.2690 2.3083 2.3372 2.3464 2.4370 2.4508 2.4535 2.4960 2.6448 2.6458 2.6696 2.6710 2.7929 2.8146 2.8670 2.8680 2.8897 2.8949 2.9003 2.9007 2.9240 3.0245 3.0356 3.0368 3.0573 7.4650 7.5200 7.5228 7.6599 7.7438 7.7485 7.7837 7.9092 8.0756 8.0927 8.1711 8.1732 8.2667 8.4548 8.4675 8.5031 8.5183 8.5211 8.6667 8.6764 8.6827 8.7066 8.7868 8.7873 k = 0.0833 0.0833 0.2344 ( 82900 PWs) bands (ev): -839.8308-839.8305-839.8304-839.8302-839.5400-839.5385 -14.0226 -13.9285 -13.6392 -13.6306 -13.5374 -13.4698 -13.3827 -13.3581 -13.3399 -13.3100 -13.2847 -13.2769 -13.2636 -13.1832 -13.1707 -13.1504 -13.0189 -13.0030 -12.9297 -12.9129 -12.9004 -12.8934 -12.8921 -12.8855 -12.8716 -12.7772 -12.6559 -12.6193 -12.6058 -12.6051 -12.5974 -12.5621 -12.5461 -12.5414 -12.4994 -12.4561 -0.8072 -0.6908 -0.5716 -0.5066 -0.4884 -0.4324 -0.4283 -0.3081 -0.2453 -0.1959 -0.1863 -0.0964 -0.0779 0.0214 0.0419 0.0959 0.1583 0.2067 0.2125 0.2174 0.2750 0.2841 0.3344 0.3806 0.3818 0.4867 0.5142 0.5163 0.5353 0.5482 0.5874 0.5931 0.6041 0.6119 0.6473 0.6571 0.6877 0.6979 0.8082 0.8366 0.9087 0.9367 0.9453 0.9485 0.9810 1.0257 1.1910 1.1990 1.2483 1.3001 1.3098 1.3166 1.3943 1.4168 1.4423 1.4835 1.4961 1.5121 1.5243 1.5362 1.5879 1.6186 1.6428 1.6604 1.6754 1.6965 1.6999 1.7292 1.7308 1.7620 1.7895 1.8197 1.8799 1.8951 1.9847 2.0030 2.1199 2.1343 2.1422 2.1793 2.1807 2.1969 2.2240 2.2426 2.2572 2.2902 2.3676 2.3992 2.4511 2.4745 2.4987 2.6181 2.6197 2.6463 2.6518 2.7601 2.7923 2.8229 2.8579 2.8936 2.8955 2.9111 2.9254 2.9405 3.0313 3.0400 3.0491 3.0595 7.4688 7.6054 7.6090 7.6498 7.7356 7.7391 7.7921 7.9504 7.9638 8.0764 8.0966 8.0970 8.3557 8.4515 8.5022 8.5333 8.5559 8.5853 8.6194 8.6296 8.6759 8.7314 8.7698 8.7738 k = 0.0833 0.2500 0.0781 ( 82907 PWs) bands (ev): -839.8311-839.8308-839.8304-839.8302-839.5394-839.5389 -13.9965 -13.8912 -13.6598 -13.6087 -13.5417 -13.4666 -13.4370 -13.3838 -13.3510 -13.3055 -13.2871 -13.2595 -13.2231 -13.1948 -13.1859 -13.1602 -13.0332 -13.0288 -12.9141 -12.9097 -12.8976 -12.8920 -12.8840 -12.8687 -12.8558 -12.7877 -12.6769 -12.6479 -12.6190 -12.6029 -12.5982 -12.5769 -12.5337 -12.5307 -12.4728 -12.4484 -0.7040 -0.6489 -0.4957 -0.4221 -0.4002 -0.3732 -0.3463 -0.2780 -0.2496 -0.2090 -0.1321 -0.1054 -0.0221 0.0089 0.0639 0.0860 0.1656 0.1678 0.2120 0.2472 0.2583 0.2709 0.3165 0.3465 0.3741 0.3847 0.4121 0.5064 0.5289 0.5323 0.5829 0.5897 0.6048 0.6537 0.6588 0.6691 0.6961 0.7231 0.7566 0.8080 0.8650 0.9055 0.9445 0.9690 1.0072 1.0552 1.0729 1.1116 1.1379 1.1838 1.2341 1.2531 1.2925 1.3155 1.3293 1.3696 1.4097 1.4527 1.4654 1.5283 1.5484 1.5598 1.6241 1.7164 1.7616 1.7929 1.7992 1.8207 1.8594 1.9133 1.9434 1.9733 1.9881 2.0005 2.0176 2.0518 2.0638 2.0855 2.1336 2.1520 2.1626 2.1926 2.2596 2.2676 2.3070 2.3452 2.3502 2.4063 2.4234 2.4517 2.5280 2.6087 2.6187 2.6432 2.6625 2.7440 2.7571 2.7852 2.7954 2.8118 2.8264 2.8361 2.8985 2.9184 2.9946 3.0036 3.0401 3.0458 7.5504 7.5880 7.6287 7.7216 7.7859 7.8509 7.8737 8.0592 8.0986 8.1436 8.1543 8.1976 8.3419 8.3903 8.4104 8.5030 8.5112 8.5477 8.6097 8.6793 8.6864 8.6999 8.7315 8.7436 k = 0.0833 0.2500 0.2344 ( 82918 PWs) bands (ev): -839.8312-839.8307-839.8305-839.8302-839.5398-839.5387 -13.9866 -13.9049 -13.6561 -13.5969 -13.5562 -13.4815 -13.4141 -13.3895 -13.3489 -13.3055 -13.2871 -13.2567 -13.2459 -13.1895 -13.1699 -13.1563 -13.0327 -13.0304 -12.9286 -12.9101 -12.8949 -12.8908 -12.8827 -12.8708 -12.8563 -12.7831 -12.6780 -12.6473 -12.6150 -12.6013 -12.5993 -12.5764 -12.5338 -12.5307 -12.4746 -12.4492 -0.7310 -0.6319 -0.4856 -0.4576 -0.4238 -0.3848 -0.3365 -0.2668 -0.2297 -0.2089 -0.1629 -0.1065 0.0246 0.0463 0.0783 0.0959 0.1269 0.1997 0.2217 0.2571 0.2755 0.3053 0.3347 0.3447 0.3591 0.3802 0.4372 0.4915 0.5208 0.5297 0.5516 0.5664 0.5974 0.6275 0.6493 0.6697 0.6960 0.7165 0.7582 0.8048 0.8164 0.8658 0.9098 0.9224 0.9958 1.0032 1.0437 1.0710 1.0804 1.2348 1.2481 1.2708 1.3168 1.3743 1.4172 1.4427 1.4794 1.4946 1.5151 1.5470 1.5785 1.6105 1.6576 1.6947 1.7480 1.7825 1.7984 1.8238 1.8624 1.8706 1.9019 1.9442 1.9665 2.0134 2.0188 2.0507 2.0666 2.1201 2.1513 2.1642 2.1814 2.1932 2.2194 2.2455 2.2978 2.3197 2.3681 2.4101 2.4282 2.4500 2.5052 2.5971 2.6069 2.6188 2.6301 2.6663 2.7263 2.7658 2.7854 2.8211 2.8365 2.8482 2.9022 2.9306 3.0095 3.0230 3.0492 3.0555 7.5929 7.6278 7.6948 7.7341 7.7719 7.8457 7.8789 7.9392 7.9919 8.0649 8.1185 8.2727 8.3787 8.4008 8.4940 8.5624 8.5954 8.6061 8.6254 8.6588 8.6867 8.6969 8.7067 8.7336 k = 0.0833 0.4167 0.0781 ( 82918 PWs) bands (ev): -839.8313-839.8308-839.8306-839.8300-839.5393-839.5392 -13.9367 -13.8894 -13.6562 -13.6025 -13.5506 -13.4863 -13.4603 -13.4299 -13.3104 -13.2991 -13.2928 -13.2639 -13.2210 -13.2056 -13.1781 -13.1687 -13.0473 -13.0468 -12.9063 -12.9057 -12.8958 -12.8909 -12.8799 -12.8668 -12.8224 -12.8007 -12.6955 -12.6850 -12.6115 -12.6053 -12.5924 -12.5847 -12.5308 -12.5278 -12.4509 -12.4433 -0.6280 -0.6049 -0.3928 -0.3633 -0.3075 -0.2853 -0.2545 -0.2288 -0.2120 -0.1806 -0.1259 -0.1127 0.0395 0.0587 0.1006 0.1143 0.1449 0.1687 0.1776 0.1987 0.2475 0.2711 0.2982 0.3188 0.3237 0.3735 0.3930 0.4636 0.4842 0.5067 0.5222 0.5593 0.6029 0.6212 0.6252 0.6365 0.6844 0.7069 0.7335 0.7614 0.8316 0.8913 0.8978 0.9326 0.9632 1.0221 1.0369 1.0488 1.0950 1.1552 1.1857 1.2314 1.2643 1.2939 1.3128 1.3209 1.3536 1.3685 1.4665 1.5088 1.5747 1.5926 1.6489 1.7545 1.7726 1.8145 1.8360 1.8763 1.8798 1.9085 1.9583 1.9852 1.9962 2.0317 2.0669 2.0933 2.1370 2.1789 2.1949 2.2338 2.2548 2.2648 2.2883 2.3136 2.3370 2.3811 2.3962 2.4188 2.4498 2.5078 2.5186 2.5353 2.5617 2.5919 2.5967 2.6261 2.6817 2.6985 2.7182 2.7380 2.7505 2.7657 2.9009 2.9083 2.9732 2.9761 3.0250 3.0346 7.5984 7.6452 7.8142 7.8411 7.9486 7.9643 7.9739 8.0637 8.0968 8.1502 8.2044 8.2417 8.2970 8.3775 8.4367 8.4523 8.5112 8.5164 8.5832 8.6020 8.6434 8.6766 8.7360 8.7632 k = 0.0833 0.4167 0.2344 ( 82933 PWs) bands (ev): -839.8311-839.8311-839.8303-839.8302-839.5398-839.5393 -13.9303 -13.8924 -13.6622 -13.6166 -13.5375 -13.4703 -13.4674 -13.4359 -13.3109 -13.2994 -13.2927 -13.2685 -13.2253 -13.2039 -13.1680 -13.1639 -13.0481 -13.0475 -12.9175 -12.9085 -12.8979 -12.8979 -12.8693 -12.8627 -12.8233 -12.7979 -12.6960 -12.6845 -12.6096 -12.6044 -12.5921 -12.5839 -12.5308 -12.5278 -12.4523 -12.4444 -0.6435 -0.6041 -0.3832 -0.3404 -0.3046 -0.2850 -0.2827 -0.2404 -0.2057 -0.1907 -0.1381 -0.1004 0.0051 0.0371 0.0647 0.1328 0.1499 0.1774 0.2105 0.2201 0.2792 0.2899 0.2958 0.3132 0.3248 0.3635 0.4047 0.4592 0.4930 0.4995 0.5197 0.5534 0.6136 0.6234 0.6483 0.6694 0.6841 0.7401 0.7428 0.7655 0.8147 0.8338 0.8675 0.9194 0.9369 0.9502 0.9729 1.0100 1.0765 1.1265 1.2171 1.2463 1.2615 1.2895 1.3129 1.3739 1.4537 1.4770 1.5180 1.5301 1.5946 1.6044 1.6891 1.7291 1.7886 1.8352 1.8462 1.8618 1.8753 1.8841 1.9136 1.9587 1.9961 2.0143 2.0851 2.1058 2.1308 2.1528 2.2050 2.2288 2.2353 2.2627 2.3031 2.3265 2.3647 2.3896 2.4036 2.4281 2.4312 2.4857 2.5129 2.5371 2.5396 2.5566 2.5865 2.6237 2.6391 2.6824 2.7042 2.7091 2.7289 2.7329 2.9056 2.9159 2.9898 2.9963 3.0481 3.0576 7.6594 7.6835 7.8363 7.8443 7.9234 7.9363 7.9680 7.9980 8.0563 8.0717 8.1583 8.1992 8.2854 8.3412 8.5194 8.5407 8.5765 8.5829 8.5908 8.6281 8.6461 8.6831 8.7547 8.7889 k = 0.2500 0.2500 0.0781 ( 82919 PWs) bands (ev): -839.8312-839.8311-839.8308-839.8303-839.5391-839.5389 -13.9586 -13.8640 -13.6730 -13.5768 -13.5328 -13.5225 -13.4485 -13.3970 -13.3745 -13.2958 -13.2828 -13.2560 -13.2229 -13.1922 -13.1866 -13.1639 -13.0523 -13.0514 -12.9123 -12.9043 -12.8896 -12.8859 -12.8829 -12.8624 -12.8366 -12.7908 -12.6876 -12.6567 -12.6349 -12.6162 -12.6116 -12.6011 -12.5043 -12.5028 -12.4639 -12.4456 -0.6264 -0.5743 -0.4115 -0.4001 -0.3935 -0.3414 -0.3173 -0.2224 -0.1773 -0.1441 -0.1087 -0.0304 -0.0116 -0.0044 0.0450 0.1097 0.1653 0.1862 0.2316 0.2575 0.2745 0.2808 0.3344 0.3376 0.3532 0.3760 0.4272 0.4390 0.4647 0.5022 0.5460 0.5522 0.6057 0.6301 0.6550 0.6709 0.6973 0.7106 0.7594 0.7846 0.8311 0.8725 0.9026 0.9276 0.9531 1.0259 1.0382 1.0677 1.0684 1.1296 1.1379 1.2211 1.2519 1.2925 1.3054 1.3104 1.3825 1.4079 1.4162 1.5337 1.5656 1.6557 1.6700 1.7050 1.7471 1.7719 1.8233 1.8374 1.8725 1.9473 1.9587 1.9836 2.0182 2.0446 2.0572 2.0973 2.1028 2.1176 2.1179 2.1499 2.1892 2.2096 2.2485 2.3322 2.3520 2.3777 2.4000 2.4124 2.4340 2.4757 2.5262 2.5831 2.5834 2.6287 2.6515 2.6834 2.7126 2.7178 2.7263 2.7697 2.8058 2.8136 2.8550 2.8805 2.9685 2.9930 3.0691 3.0731 7.6531 7.6637 7.6937 7.8110 7.8292 7.8958 7.9512 8.0551 8.1373 8.1705 8.1825 8.3338 8.3557 8.3907 8.4055 8.4756 8.4840 8.5675 8.6105 8.6260 8.6619 8.6750 8.6991 8.7076 k = 0.2500 0.2500 0.2344 ( 82934 PWs) bands (ev): -839.8315-839.8309-839.8306-839.8303-839.5397-839.5390 -13.9496 -13.8758 -13.6659 -13.5703 -13.5470 -13.5311 -13.4399 -13.3992 -13.3678 -13.2958 -13.2828 -13.2570 -13.2358 -13.1930 -13.1700 -13.1606 -13.0534 -13.0519 -12.9268 -12.9069 -12.8862 -12.8859 -12.8773 -12.8636 -12.8383 -12.7856 -12.6893 -12.6561 -12.6347 -12.6142 -12.6117 -12.5983 -12.5044 -12.5028 -12.4658 -12.4466 -0.6481 -0.5605 -0.4301 -0.3950 -0.3843 -0.3186 -0.2864 -0.2393 -0.2255 -0.1837 -0.1671 -0.0127 0.0127 0.0469 0.0534 0.0882 0.1905 0.2303 0.2306 0.2767 0.2821 0.3126 0.3176 0.3217 0.3321 0.3873 0.4395 0.4610 0.4878 0.5039 0.5188 0.5606 0.5867 0.6447 0.6452 0.6606 0.6686 0.6895 0.7834 0.7925 0.7978 0.8399 0.8693 0.9016 0.9474 0.9542 0.9701 1.0432 1.0698 1.1418 1.1585 1.1893 1.2851 1.3089 1.3472 1.4159 1.4363 1.4714 1.5129 1.5291 1.5369 1.6190 1.7366 1.7690 1.7787 1.8022 1.8172 1.8329 1.8701 1.9006 1.9314 1.9408 2.0021 2.0118 2.0572 2.0691 2.0986 2.1192 2.1264 2.1666 2.2217 2.2416 2.2582 2.2756 2.3474 2.3665 2.4104 2.4253 2.4359 2.4683 2.4988 2.5647 2.5683 2.5922 2.6160 2.6166 2.6550 2.7205 2.7351 2.7695 2.8077 2.8428 2.8502 2.8947 3.0084 3.0181 3.0690 3.0728 7.6990 7.7095 7.7264 7.8322 7.8444 7.8831 7.9198 7.9550 8.0445 8.0793 8.1026 8.3761 8.4020 8.4273 8.4923 8.5377 8.5662 8.5814 8.6230 8.6428 8.6431 8.6770 8.6838 8.7133 k = 0.2500 0.4167 0.0781 ( 82946 PWs) bands (ev): -839.8315-839.8311-839.8311-839.8308-839.5393-839.5390 -13.8975 -13.8510 -13.6711 -13.6091 -13.5241 -13.5072 -13.4843 -13.4438 -13.3376 -13.2890 -13.2857 -13.2820 -13.2154 -13.2021 -13.1773 -13.1701 -13.0685 -13.0682 -12.9079 -12.9042 -12.8836 -12.8831 -12.8713 -12.8591 -12.8135 -12.7990 -12.7006 -12.6900 -12.6348 -12.6277 -12.6107 -12.6054 -12.4928 -12.4927 -12.4486 -12.4425 -0.5422 -0.5139 -0.3893 -0.3654 -0.2811 -0.2510 -0.2476 -0.1936 -0.1730 -0.1218 -0.0701 -0.0334 0.0055 0.0729 0.0972 0.1409 0.1709 0.1883 0.2025 0.2422 0.2668 0.2827 0.3134 0.3217 0.3299 0.3913 0.4199 0.4294 0.4679 0.4886 0.4952 0.5544 0.5596 0.5762 0.6091 0.6383 0.6736 0.6852 0.7599 0.8039 0.8168 0.8582 0.8718 0.8980 0.9211 0.9492 0.9710 1.0267 1.0675 1.0944 1.1136 1.1514 1.2519 1.2672 1.2950 1.3277 1.3680 1.3922 1.4228 1.5045 1.5574 1.5700 1.6296 1.6589 1.7205 1.7298 1.7988 1.8141 1.8677 1.8993 1.9098 1.9326 2.0122 2.0268 2.1250 2.1356 2.2079 2.2310 2.2396 2.2505 2.2848 2.3133 2.3520 2.3681 2.3750 2.4037 2.4259 2.4468 2.4804 2.4915 2.5076 2.5271 2.5427 2.5809 2.6035 2.6123 2.6636 2.6701 2.7026 2.7164 2.7298 2.7470 2.8441 2.8535 2.9543 2.9643 3.0840 3.0885 7.7072 7.7542 7.8370 7.8896 7.9728 8.0247 8.0359 8.0958 8.1106 8.1773 8.2079 8.3023 8.3293 8.3736 8.4125 8.4557 8.4778 8.4982 8.5585 8.5695 8.6462 8.6657 8.6826 8.7025 k = 0.2500 0.4167 0.2344 ( 82936 PWs) bands (ev): -839.8314-839.8311-839.8307-839.8305-839.5395-839.5393 -13.8914 -13.8540 -13.6698 -13.6159 -13.5251 -13.5189 -13.4762 -13.4395 -13.3354 -13.2891 -13.2857 -13.2840 -13.2179 -13.2022 -13.1696 -13.1666 -13.0695 -13.0690 -12.9177 -12.9095 -12.8848 -12.8843 -12.8638 -12.8574 -12.8133 -12.7950 -12.7019 -12.6899 -12.6349 -12.6285 -12.6077 -12.6030 -12.4928 -12.4927 -12.4501 -12.4438 -0.5511 -0.5100 -0.3700 -0.3488 -0.2780 -0.2389 -0.2299 -0.2065 -0.1920 -0.1418 -0.1031 -0.0480 -0.0215 0.0128 0.0461 0.1092 0.1874 0.2361 0.2501 0.2612 0.2809 0.2897 0.3080 0.3196 0.3652 0.3971 0.4055 0.4355 0.5002 0.5056 0.5131 0.5501 0.5664 0.5966 0.6131 0.6458 0.6716 0.6996 0.7746 0.7890 0.8058 0.8304 0.8493 0.8571 0.8916 0.9272 0.9882 1.0309 1.0392 1.0604 1.1196 1.1627 1.1966 1.2768 1.3463 1.3776 1.3959 1.4201 1.4578 1.5091 1.5373 1.5664 1.6548 1.6973 1.7514 1.8082 1.8178 1.8249 1.8749 1.8880 1.9037 1.9306 1.9590 1.9932 2.1158 2.1366 2.1959 2.2310 2.2393 2.2600 2.2792 2.3008 2.3316 2.3568 2.3962 2.4207 2.4300 2.4424 2.4574 2.4802 2.4992 2.5097 2.5342 2.5490 2.5836 2.6088 2.6277 2.6420 2.6856 2.7046 2.7127 2.7360 2.8548 2.8680 2.9983 3.0037 3.0854 3.0904 7.7572 7.7875 7.8582 7.8984 7.9282 8.0048 8.0237 8.0477 8.0658 8.1284 8.1473 8.2596 8.3006 8.3516 8.4873 8.5166 8.5260 8.5640 8.5833 8.5894 8.6436 8.6641 8.6695 8.7022 k = 0.4167 0.4167 0.0781 ( 82937 PWs) bands (ev): -839.8316-839.8314-839.8310-839.8302-839.5394-839.5389 -13.8333 -13.8011 -13.6982 -13.6562 -13.5398 -13.5268 -13.4571 -13.3967 -13.3866 -13.3294 -13.2828 -13.2811 -13.2076 -13.2023 -13.1752 -13.1727 -13.0847 -13.0846 -12.9061 -12.9043 -12.8778 -12.8777 -12.8560 -12.8502 -12.8044 -12.8004 -12.7101 -12.7055 -12.6526 -12.6494 -12.6094 -12.6075 -12.4748 -12.4745 -12.4429 -12.4405 -0.4467 -0.4004 -0.3951 -0.3417 -0.2627 -0.2283 -0.2128 -0.1615 -0.1556 -0.1187 -0.0372 0.0145 0.0672 0.1166 0.1252 0.1752 0.1755 0.2460 0.2568 0.2675 0.2819 0.2996 0.3061 0.3240 0.3427 0.3700 0.3754 0.3934 0.4148 0.4446 0.5322 0.5523 0.5607 0.5895 0.5946 0.6102 0.6659 0.6819 0.7592 0.7961 0.8187 0.8388 0.8409 0.8540 0.8973 0.9208 0.9252 0.9805 1.0005 1.1039 1.1533 1.1746 1.1860 1.2486 1.2857 1.2914 1.3395 1.3836 1.4053 1.4410 1.4666 1.4742 1.5021 1.5674 1.5718 1.6610 1.7674 1.7802 1.7942 1.8223 1.9746 1.9884 2.0972 2.1184 2.1699 2.1739 2.2448 2.2479 2.2531 2.3064 2.3309 2.3859 2.3973 2.4076 2.4101 2.4274 2.4303 2.4631 2.4754 2.5007 2.5035 2.5171 2.5493 2.5915 2.6211 2.6417 2.6428 2.6727 2.6788 2.6885 2.7107 2.7408 2.7548 2.7755 2.9314 2.9356 3.1290 3.1316 7.8634 7.8912 7.8939 7.9263 8.0647 8.0818 8.1074 8.1566 8.1650 8.1651 8.2854 8.3363 8.3400 8.3621 8.3745 8.3841 8.4292 8.4600 8.5192 8.5269 8.5584 8.5665 8.5853 8.5913 k = 0.4167 0.4167 0.2344 ( 82990 PWs) bands (ev): -839.8319-839.8317-839.8313-839.8310-839.5397-839.5394 -13.8291 -13.8034 -13.6907 -13.6530 -13.5569 -13.5433 -13.4477 -13.3974 -13.3765 -13.3277 -13.2828 -13.2811 -13.2085 -13.2028 -13.1716 -13.1706 -13.0854 -13.0853 -12.9132 -12.9100 -12.8780 -12.8777 -12.8533 -12.8502 -12.8012 -12.7948 -12.7125 -12.7071 -12.6521 -12.6492 -12.6070 -12.6053 -12.4747 -12.4745 -12.4444 -12.4420 -0.4376 -0.3868 -0.3754 -0.3278 -0.2515 -0.2388 -0.1882 -0.1667 -0.1507 -0.0872 -0.0563 -0.0541 0.0039 0.0105 0.0303 0.0742 0.2004 0.2641 0.2716 0.2787 0.2796 0.3096 0.3230 0.3548 0.3803 0.3970 0.4083 0.4444 0.4671 0.4749 0.5409 0.5445 0.5483 0.5864 0.6190 0.6399 0.6594 0.6958 0.7571 0.7742 0.7868 0.8047 0.8639 0.8661 0.8987 0.9393 0.9728 1.0268 1.0394 1.0907 1.1294 1.1358 1.1672 1.1778 1.2500 1.3144 1.3505 1.3859 1.3877 1.3968 1.4078 1.4624 1.5523 1.5599 1.6644 1.6922 1.8315 1.8334 1.8636 1.8881 1.9542 1.9956 2.0344 2.0829 2.1389 2.1505 2.2315 2.2573 2.2688 2.2877 2.3075 2.3375 2.3985 2.4015 2.4151 2.4240 2.4356 2.4467 2.4663 2.4956 2.4997 2.5023 2.5552 2.6008 2.6047 2.6062 2.6283 2.6390 2.6568 2.6835 2.6908 2.7385 2.7493 2.7832 2.9876 2.9918 3.1287 3.1310 7.8834 7.9046 7.9068 7.9367 8.0146 8.0655 8.0951 8.1186 8.1445 8.1568 8.2587 8.2938 8.3000 8.3580 8.3835 8.4205 8.4270 8.4914 8.5027 8.5289 8.5363 8.5915 8.6328 8.6494 the Fermi energy is 6.8254 ev ! total energy = -2118.78710351 Ry Harris-Foulkes estimate = -2118.78710358 Ry estimated scf accuracy < 0.00000009 Ry The total energy is the sum of the following terms: one-electron contribution = -1347.25620924 Ry hartree contribution = 484.12357238 Ry xc contribution = -373.82811049 Ry ewald contribution = -859.43096911 Ry smearing contrib. (-TS) = -22.39538706 Ry convergence has been achieved in 62 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01041285 -0.01041285 -0.00736530 atom 2 type 1 force = 0.01041285 -0.01041285 -0.00736530 atom 3 type 1 force = -0.01041285 0.01041285 -0.00736530 atom 4 type 1 force = 0.01041285 0.01041285 -0.00736530 atom 5 type 1 force = 0.01041285 0.01041285 0.00736530 atom 6 type 1 force = -0.01041285 0.01041285 0.00736530 atom 7 type 1 force = 0.01041285 -0.01041285 0.00736530 atom 8 type 1 force = -0.01041285 -0.01041285 0.00736530 atom 9 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 10 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 atom 12 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 13 type 2 force = 0.00000000 0.00000000 0.00712464 atom 14 type 3 force = 0.00000000 0.00000000 0.01793017 atom 15 type 3 force = 0.00000000 0.00000000 0.01793017 atom 16 type 3 force = 0.00000000 0.00000000 -0.01228343 atom 17 type 3 force = 0.00000000 0.00000000 -0.01153588 atom 18 type 3 force = 0.00000000 0.00000000 0.00000000 atom 19 type 3 force = 0.00000000 0.00000000 0.00000000 atom 20 type 3 force = 0.00000000 0.00000000 0.01153588 atom 21 type 3 force = 0.00000000 0.00000000 0.01228343 atom 22 type 3 force = 0.00000000 0.00000000 -0.01793017 atom 23 type 3 force = 0.00000000 0.00000000 -0.01793017 atom 24 type 2 force = 0.00000000 0.00000000 -0.00712464 atom 25 type 4 force = -0.05423986 0.00000000 -0.01599488 atom 26 type 4 force = -0.00000000 -0.05423986 -0.01599488 atom 27 type 4 force = 0.00000000 0.00000000 -0.00369093 atom 28 type 4 force = 0.05423986 -0.00000000 -0.01599488 atom 29 type 4 force = 0.00000000 0.00006849 -0.00833348 atom 30 type 4 force = 0.00000000 0.00000000 0.01766691 atom 31 type 4 force = 0.00006849 0.00000000 -0.00833348 atom 32 type 4 force = -0.00000000 0.05423986 -0.01599488 atom 33 type 4 force = 0.00000000 0.00000000 0.01766691 atom 34 type 4 force = -0.00006849 0.00000000 -0.00833348 atom 35 type 4 force = 0.00000000 -0.00006849 -0.00833348 atom 36 type 4 force = 0.00000000 0.00000000 -0.01212259 atom 37 type 4 force = -0.01986847 0.00000000 0.01419905 atom 38 type 4 force = -0.00000000 -0.01986847 0.01419905 atom 39 type 4 force = 0.00000000 0.00000000 0.01212259 atom 40 type 4 force = 0.01986847 -0.00000000 0.01419905 atom 41 type 4 force = -0.00000000 0.01986847 -0.01419905 atom 42 type 4 force = 0.00000000 0.00000000 -0.01766691 atom 43 type 4 force = 0.01986847 0.00000000 -0.01419905 atom 44 type 4 force = 0.00000000 0.01986847 0.01419905 atom 45 type 4 force = 0.00000000 0.00000000 -0.01766691 atom 46 type 4 force = -0.01986847 0.00000000 -0.01419905 atom 47 type 4 force = 0.00000000 -0.01986847 -0.01419905 atom 48 type 4 force = 0.00000000 0.00000000 0.00369093 atom 49 type 4 force = -0.00006849 0.00000000 0.00833348 atom 50 type 4 force = 0.00000000 -0.00006849 0.00833348 atom 51 type 4 force = 0.00000000 0.00000000 0.04280751 atom 52 type 4 force = 0.00006849 0.00000000 0.00833348 atom 53 type 4 force = 0.00000000 0.05423986 0.01599488 atom 54 type 4 force = 0.00000000 0.00000000 0.00000000