Program PWSCF v.6.1 (svn rev. 13369) starts on 16Apr2017 at 12: 3:18 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 Parallel version (MPI), running on 6 processors R & G space division: proc/nbgrp/npool/nimage = 6 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 Presently no symmetry can be used with electric field file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Al.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 952 633 157 54332 29581 3683 Max 954 636 160 54342 29588 3692 Sum 5721 3809 949 326029 177509 22119 Title: Alq3 bravais-lattice index = 1 lattice parameter (alat) = 20.0000 a.u. unit-cell volume = 8000.0000 (a.u.)^3 number of atoms/cell = 52 number of atomic types = 5 number of electrons = 162.00 number of Kohn-Sham states= 97 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 20.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for O read from file: /home/chris/quantum_espresso/pseudo/O.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: a12092b294fcd65eb2edaabad8276059 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: PSQ Using radial grid of 1095 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 H read from file: /home/chris/quantum_espresso/pseudo/H.pbe-kjpaw_psl.1.0.0.UPF MD5 check sum: 0671994a95ec6128d6593ed0f610909d Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/chris/quantum_espresso/pseudo/N.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: cb5ba950c611755ea21d31bba6bbcead Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: PSQ Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Al read from file: /home/chris/quantum_espresso/pseudo/Al.pbe-nl-kjpaw_psl.1.0.0.UPF MD5 check sum: f31c48bcbad9062fda276fce32a5bc14 Pseudo is Projector augmented-wave + core cor, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: PSQ Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for C read from file: /home/chris/quantum_espresso/pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: e7810f8f1f8743067696ee5f4177a445 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00794 H( 1.00) N 5.00 14.00670 N( 1.00) Al 3.00 26.98154 Al( 1.00) C 4.00 12.01070 C( 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 and the name of the first element: E 1 identity Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0015066 0.0007384 -0.0019712 ) 2 C tau( 2) = ( 0.0006874 0.0010518 0.1285607 ) 3 C tau( 3) = ( 0.1172594 0.0009163 0.1941644 ) 4 C tau( 4) = ( 0.2309895 0.0002375 0.1226921 ) 5 C tau( 5) = ( 0.2310773 -0.0000045 -0.0130250 ) 6 C tau( 6) = ( 0.1140631 0.0002927 -0.0730872 ) 7 C tau( 7) = ( 0.1309235 0.0015877 0.3271639 ) 8 C tau( 8) = ( 0.2495992 0.0017248 0.3805523 ) 9 C tau( 9) = ( 0.3568004 0.0010822 0.3018231 ) 10 C tau( 10) = ( 0.7129579 0.3257453 -0.2518653 ) 11 C tau( 11) = ( 0.6943205 0.1935511 -0.2417633 ) 12 C tau( 12) = ( 0.6228579 0.1472219 -0.1382215 ) 13 C tau( 13) = ( 0.7407424 0.1014793 -0.3270539 ) 14 C tau( 14) = ( 0.7153945 -0.0247067 -0.3073165 ) 15 C tau( 15) = ( 0.5685743 0.2290615 -0.0446736 ) 16 C tau( 16) = ( 0.5848827 -0.2299078 0.1057018 ) 17 C tau( 17) = ( 0.6084814 -0.3587230 0.1179006 ) 18 C tau( 18) = ( 0.7040219 -0.4022139 0.2000700 ) 19 C tau( 19) = ( 0.7779188 -0.3217025 0.2715159 ) 20 C tau( 20) = ( 0.7572647 -0.1897793 0.2627013 ) 21 C tau( 21) = ( 0.6608405 -0.1459932 0.1802908 ) 22 C tau( 22) = ( 0.8247857 -0.0954009 0.3293186 ) 23 C tau( 23) = ( 0.7953233 0.0303336 0.3123407 ) 24 C tau( 24) = ( 0.6975675 0.0644193 0.2286084 ) 25 C tau( 25) = ( 0.6433560 -0.0615806 -0.2016440 ) 26 C tau( 26) = ( 0.5892707 0.3580804 -0.0588065 ) 27 C tau( 27) = ( 0.6607754 0.4041201 -0.1615325 ) 28 H tau( 28) = ( -0.0877910 0.0009005 -0.0523492 ) 29 H tau( 29) = ( -0.0872318 0.0015174 0.1810166 ) 30 H tau( 30) = ( 0.1111273 0.0001926 -0.1753970 ) 31 H tau( 31) = ( 0.0472200 0.0020614 0.3863933 ) 32 H tau( 32) = ( 0.2620900 0.0023111 0.4820959 ) 33 H tau( 33) = ( 0.4511335 0.0013568 0.3415037 ) 34 H tau( 34) = ( 0.5525504 -0.4249039 0.0633983 ) 35 H tau( 35) = ( 0.7197137 -0.5032966 0.2069137 ) 36 H tau( 36) = ( 0.8508001 -0.3579324 0.3336208 ) 37 H tau( 37) = ( 0.8997972 -0.1229482 0.3935838 ) 38 H tau( 38) = ( 0.8461750 0.1037160 0.3623232 ) 39 H tau( 39) = ( 0.6708408 0.1619594 0.2127845 ) 40 H tau( 40) = ( 0.5489711 0.4227124 0.0096042 ) 41 H tau( 41) = ( 0.6746027 0.5053947 -0.1694846 ) 42 H tau( 42) = ( 0.7670578 0.3637771 -0.3300232 ) 43 H tau( 43) = ( 0.7959637 0.1312934 -0.4081532 ) 44 H tau( 44) = ( 0.7496163 -0.0962544 -0.3719417 ) 45 H tau( 45) = ( 0.6202113 -0.1595526 -0.1830878 ) 46 N tau( 46) = ( 0.3476927 0.0002050 0.1771125 ) 47 N tau( 47) = ( 0.6326078 -0.0216013 0.1649659 ) 48 N tau( 48) = ( 0.5995058 0.0221803 -0.1198892 ) 49 O tau( 49) = ( 0.3407962 -0.0002488 -0.0698807 ) 50 O tau( 50) = ( 0.5046641 0.1754564 0.0471500 ) 51 O tau( 51) = ( 0.5002012 -0.1782644 0.0317112 ) 52 Al tau( 52) = ( 0.4825001 -0.0010532 0.0340017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0015066 0.0007384 -0.0019712 ) 2 C tau( 2) = ( 0.0006874 0.0010518 0.1285607 ) 3 C tau( 3) = ( 0.1172594 0.0009163 0.1941644 ) 4 C tau( 4) = ( 0.2309895 0.0002375 0.1226921 ) 5 C tau( 5) = ( 0.2310773 -0.0000045 -0.0130250 ) 6 C tau( 6) = ( 0.1140631 0.0002927 -0.0730872 ) 7 C tau( 7) = ( 0.1309235 0.0015877 0.3271639 ) 8 C tau( 8) = ( 0.2495992 0.0017248 0.3805523 ) 9 C tau( 9) = ( 0.3568004 0.0010822 0.3018231 ) 10 C tau( 10) = ( 0.7129579 0.3257453 -0.2518653 ) 11 C tau( 11) = ( 0.6943205 0.1935511 -0.2417633 ) 12 C tau( 12) = ( 0.6228579 0.1472219 -0.1382215 ) 13 C tau( 13) = ( 0.7407424 0.1014793 -0.3270539 ) 14 C tau( 14) = ( 0.7153945 -0.0247067 -0.3073165 ) 15 C tau( 15) = ( 0.5685743 0.2290615 -0.0446736 ) 16 C tau( 16) = ( 0.5848827 -0.2299078 0.1057018 ) 17 C tau( 17) = ( 0.6084814 -0.3587230 0.1179006 ) 18 C tau( 18) = ( 0.7040219 -0.4022139 0.2000700 ) 19 C tau( 19) = ( 0.7779188 -0.3217025 0.2715159 ) 20 C tau( 20) = ( 0.7572647 -0.1897793 0.2627013 ) 21 C tau( 21) = ( 0.6608405 -0.1459932 0.1802908 ) 22 C tau( 22) = ( 0.8247857 -0.0954009 0.3293186 ) 23 C tau( 23) = ( 0.7953233 0.0303336 0.3123407 ) 24 C tau( 24) = ( 0.6975675 0.0644193 0.2286084 ) 25 C tau( 25) = ( 0.6433560 -0.0615806 -0.2016440 ) 26 C tau( 26) = ( 0.5892707 0.3580804 -0.0588065 ) 27 C tau( 27) = ( 0.6607754 0.4041201 -0.1615325 ) 28 H tau( 28) = ( -0.0877910 0.0009005 -0.0523492 ) 29 H tau( 29) = ( -0.0872318 0.0015174 0.1810166 ) 30 H tau( 30) = ( 0.1111273 0.0001926 -0.1753970 ) 31 H tau( 31) = ( 0.0472200 0.0020614 0.3863933 ) 32 H tau( 32) = ( 0.2620900 0.0023111 0.4820959 ) 33 H tau( 33) = ( 0.4511335 0.0013568 0.3415037 ) 34 H tau( 34) = ( 0.5525504 -0.4249039 0.0633983 ) 35 H tau( 35) = ( 0.7197137 -0.5032966 0.2069137 ) 36 H tau( 36) = ( 0.8508001 -0.3579324 0.3336208 ) 37 H tau( 37) = ( 0.8997972 -0.1229482 0.3935838 ) 38 H tau( 38) = ( 0.8461750 0.1037160 0.3623232 ) 39 H tau( 39) = ( 0.6708408 0.1619594 0.2127845 ) 40 H tau( 40) = ( 0.5489711 0.4227124 0.0096042 ) 41 H tau( 41) = ( 0.6746027 0.5053947 -0.1694846 ) 42 H tau( 42) = ( 0.7670578 0.3637771 -0.3300232 ) 43 H tau( 43) = ( 0.7959637 0.1312934 -0.4081532 ) 44 H tau( 44) = ( 0.7496163 -0.0962544 -0.3719417 ) 45 H tau( 45) = ( 0.6202113 -0.1595526 -0.1830878 ) 46 N tau( 46) = ( 0.3476927 0.0002050 0.1771125 ) 47 N tau( 47) = ( 0.6326078 -0.0216013 0.1649659 ) 48 N tau( 48) = ( 0.5995058 0.0221803 -0.1198892 ) 49 O tau( 49) = ( 0.3407962 -0.0002488 -0.0698807 ) 50 O tau( 50) = ( 0.5046641 0.1754564 0.0471500 ) 51 O tau( 51) = ( 0.5002012 -0.1782644 0.0317112 ) 52 Al tau( 52) = ( 0.4825001 -0.0010532 0.0340017 ) number of k points= 1 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 163015 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 88755 G-vectors FFT dimensions: ( 72, 72, 72) Estimated max dynamical RAM per process > 56.64MB Estimated total allocated dynamical RAM > 339.81MB Check: negative/imaginary core charge= -0.000024 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000900 starting charge 161.99639, renormalised to 162.00000 negative rho (up, down): 9.002E-04 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0425 Ry au, 0.1081 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -5.0566 Ry au, -12.8526 Debye Dipole field -0.0079 Ry au, Potential amp. 0.2859 Ry Total length 18.0000 bohr Starting wfc are 154 randomized atomic wfcs Checking if some PAW data can be deallocated... node 0, deallocated PAW data for type: 1 node 0, deallocated PAW data for type: 2 node 0, deallocated PAW data for type: 3 node 0, deallocated PAW data for type: 4 node 1, deallocated PAW data for type: 1 node 1, deallocated PAW data for type: 2 node 1, deallocated PAW data for type: 3 node 1, deallocated PAW data for type: 4 node 2, deallocated PAW data for type: 1 node 2, deallocated PAW data for type: 2 node 2, deallocated PAW data for type: 3 node 2, deallocated PAW data for type: 4 node 3, deallocated PAW data for type: 1 node 3, deallocated PAW data for type: 3 node 3, deallocated PAW data for type: 4 node 3, deallocated PAW data for type: 5 node 4, deallocated PAW data for type: 1 node 4, deallocated PAW data for type: 3 node 4, deallocated PAW data for type: 4 node 4, deallocated PAW data for type: 5 node 5, deallocated PAW data for type: 5 total cpu time spent up to now is 7.0 secs per-process dynamical memory: 68.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 1.930E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0303 Ry au, 0.0771 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole 2.6986 Ry au, 6.8593 Debye Dipole field 0.0042 Ry au, Potential amp. -0.1526 Ry Total length 18.0000 bohr total cpu time spent up to now is 17.2 secs k = 0.0000 0.0000 0.0000 band energies (ev): -27.1605 -26.8004 -26.5831 -25.7860 -24.3545 -24.2986 -23.5172 -22.5389 -22.4165 -21.8169 -20.9979 -20.5810 -20.4227 -20.2461 -19.5087 -19.3536 -19.2526 -18.7663 -18.2500 -18.0922 -16.7633 -16.7455 -16.5246 -16.4821 -16.3034 -15.4452 -15.2384 -15.0412 -14.9674 -14.8361 -13.9879 -13.8441 -13.6204 -13.4880 -13.3990 -13.3092 -13.1132 -13.0396 -12.6962 -12.5141 -12.1823 -12.0714 -12.0336 -11.9463 -11.7293 -11.6008 -11.3822 -11.2936 -11.1650 -10.8633 -10.7613 -10.6987 -10.4708 -10.4066 -10.2247 -10.1671 -10.0868 -9.7867 -9.6404 -9.5714 -9.3676 -9.2871 -9.2184 -9.1893 -9.0017 -8.6238 -8.5129 -8.3239 -8.1504 -8.0667 -7.8946 -7.7329 -7.6148 -7.5382 -7.0279 -6.7393 -6.1905 -6.0810 -6.0046 -5.4892 -4.9987 -3.8203 -2.7592 -2.1586 -2.0109 -1.6119 -1.4100 -1.1195 -0.3658 -0.2079 -0.0243 0.8050 1.2380 1.3259 1.3921 1.8141 2.3536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.4100 ev ! total energy = -765.92916197 Ry Harris-Foulkes estimate = -770.01648153 Ry estimated scf accuracy < 6.15862649 Ry total all-electron energy = -3342.139554 Ry The total energy is the sum of the following terms: one-electron contribution = -1480.86101586 Ry hartree contribution = 777.43128162 Ry xc contribution = -181.43031235 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.01143960 Ry scf correction = 21.60808027 Ry one-center paw contrib. = -254.47818569 Ry -> PAW hartree energy AE = 76.03125929 Ry -> PAW hartree energy PS = -75.93808197 Ry -> PAW xc energy AE = -94.02572080 Ry -> PAW xc energy PS = 38.24761270 Ry -> total E_H with PAW = 777.52445894 Ry -> total E_XC with PAW = -237.20842045 Ry smearing contrib. (-TS) = -0.00000000 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 5.0 negative rho (up, down): 4.197E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0457 Ry au, 0.1163 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -7.1009 Ry au, -18.0487 Debye Dipole field -0.0112 Ry au, Potential amp. 0.4015 Ry Total length 18.0000 bohr total cpu time spent up to now is 26.0 secs k = 0.0000 0.0000 0.0000 band energies (ev): -21.9928 -21.6478 -21.3444 -20.3434 -19.8083 -19.5666 -18.6409 -18.2151 -17.5928 -17.0321 -16.0913 -15.7476 -15.1291 -14.8620 -14.7527 -14.2538 -14.1596 -13.7757 -13.1596 -13.0199 -12.9544 -12.3179 -12.0979 -11.7009 -11.6068 -11.3347 -10.7001 -10.3844 -10.2343 -10.2021 -10.0675 -9.8141 -9.4787 -9.3178 -8.9738 -8.7410 -8.6262 -8.5062 -8.3255 -8.2133 -8.1173 -7.9313 -7.4516 -7.4023 -7.2917 -7.1262 -6.8624 -6.7820 -6.6137 -6.2757 -6.2117 -6.0887 -5.8478 -5.6546 -5.5514 -5.4724 -5.3954 -5.3406 -5.2473 -5.1908 -5.0966 -4.7134 -4.5412 -4.3349 -3.9717 -3.8597 -3.6109 -3.4234 -3.3326 -3.2218 -3.1401 -3.0176 -2.7708 -2.5717 -2.0657 -1.8103 -1.6789 -0.9819 -0.9007 -0.3916 -0.2046 0.1149 0.3878 0.7482 0.9240 1.5158 1.6119 1.7446 1.9142 1.9292 2.3696 2.7379 2.8629 3.0366 3.1139 3.2036 3.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9516 0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.0448 ev ! total energy = -765.38997922 Ry Harris-Foulkes estimate = -768.51912664 Ry estimated scf accuracy < 5.99548530 Ry total all-electron energy = -3341.600371 Ry The total energy is the sum of the following terms: one-electron contribution = -1432.23873629 Ry hartree contribution = 765.62985499 Ry xc contribution = -179.76742981 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.07920433 Ry scf correction = -16.68119451 Ry one-center paw contrib. = -254.19837528 Ry -> PAW hartree energy AE = 77.09756700 Ry -> PAW hartree energy PS = -77.01146633 Ry -> PAW xc energy AE = -94.19689641 Ry -> PAW xc energy PS = 38.49751430 Ry -> total E_H with PAW = 765.71595567 Ry -> total E_XC with PAW = -235.46681193 Ry smearing contrib. (-TS) = -0.00285308 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 5.0 negative rho (up, down): 4.149E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0348 Ry au, 0.0884 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -0.1323 Ry au, -0.3362 Debye Dipole field -0.0002 Ry au, Potential amp. 0.0075 Ry Total length 18.0000 bohr total cpu time spent up to now is 36.4 secs k = 0.0000 0.0000 0.0000 band energies (ev): -27.8037 -23.5149 -23.0516 -22.1386 -21.3095 -20.3698 -20.1759 -19.0923 -18.0021 -17.5395 -17.3854 -16.9960 -16.4673 -16.2366 -15.4955 -15.0010 -14.5628 -14.1415 -13.8226 -13.4088 -13.3956 -13.3184 -13.0589 -12.7957 -11.8756 -11.6864 -11.6373 -11.3687 -11.1922 -11.1414 -10.7748 -10.6517 -10.3995 -10.0918 -9.9779 -9.7815 -9.5317 -9.4120 -9.2855 -9.1495 -8.7618 -8.6680 -8.3834 -8.1549 -8.0358 -7.9454 -7.8391 -7.5161 -7.4544 -7.3751 -7.0562 -7.0216 -6.9423 -6.8413 -6.6917 -6.5747 -6.2446 -6.1434 -5.9552 -5.6590 -5.4627 -5.3573 -5.1418 -4.8847 -4.8074 -4.4662 -4.3995 -4.3151 -3.8437 -3.7976 -3.7291 -3.5287 -3.4398 -3.2487 -2.8280 -2.3979 -2.3444 -1.6994 -1.4706 -1.2647 -0.8071 -0.2636 -0.0948 0.0446 0.1579 0.8711 1.0246 1.1377 1.3459 1.5529 1.9820 2.3281 2.4939 2.5620 2.6521 2.9384 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.5354 ev ! total energy = -766.39362015 Ry Harris-Foulkes estimate = -768.74871137 Ry estimated scf accuracy < 7.80177898 Ry total all-electron energy = -3342.604012 Ry The total energy is the sum of the following terms: one-electron contribution = -1448.63448385 Ry hartree contribution = 762.67367954 Ry xc contribution = -179.46047942 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.00002749 Ry scf correction = 1.29854257 Ry one-center paw contrib. = -254.06024799 Ry -> PAW hartree energy AE = 78.84709006 Ry -> PAW hartree energy PS = -78.76399911 Ry -> PAW xc energy AE = -94.58454700 Ry -> PAW xc energy PS = 38.92463523 Ry -> total E_H with PAW = 762.75677049 Ry -> total E_XC with PAW = -235.12039119 Ry smearing contrib. (-TS) = -0.00020894 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 4.0 negative rho (up, down): 3.154E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0364 Ry au, 0.0924 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -1.1311 Ry au, -2.8749 Debye Dipole field -0.0018 Ry au, Potential amp. 0.0640 Ry Total length 18.0000 bohr total cpu time spent up to now is 43.6 secs k = 0.0000 0.0000 0.0000 band energies (ev): -24.9141 -23.3828 -22.3247 -22.2498 -21.3911 -19.8655 -19.4688 -18.7856 -18.3403 -17.9672 -17.3277 -17.1895 -16.6338 -16.3319 -15.7307 -15.6434 -14.7425 -14.3078 -14.2399 -14.1611 -13.5579 -13.4556 -13.1402 -12.2114 -11.9877 -11.7808 -11.6196 -11.3216 -10.9361 -10.7245 -10.6216 -10.4618 -10.2561 -10.0150 -9.5504 -9.3536 -9.3310 -9.2466 -9.1664 -8.9502 -8.7551 -8.5989 -8.5297 -8.3541 -8.1862 -8.0014 -7.7759 -7.7364 -7.6482 -7.6168 -7.5502 -7.2713 -7.0927 -6.9284 -6.8094 -6.6709 -6.6433 -6.6051 -6.3998 -6.1588 -6.1215 -5.9147 -5.7100 -5.5989 -5.5178 -5.4703 -5.2688 -4.9505 -4.7772 -4.7564 -4.6786 -4.4962 -4.3500 -3.9653 -3.6406 -3.3336 -3.2367 -3.0974 -2.5641 -2.4308 -1.3940 -0.5950 0.0255 0.4305 1.1750 1.3910 1.5876 1.6464 2.3495 2.3924 2.5132 2.7136 2.8826 2.9664 3.1590 3.2535 3.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.9945 ev ! total energy = -767.57283351 Ry Harris-Foulkes estimate = -767.80811465 Ry estimated scf accuracy < 0.51784071 Ry total all-electron energy = -3343.783226 Ry The total energy is the sum of the following terms: one-electron contribution = -1451.89047258 Ry hartree contribution = 763.14626207 Ry xc contribution = -179.66648970 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.00200951 Ry scf correction = 3.01534420 Ry one-center paw contrib. = -253.96903543 Ry -> PAW hartree energy AE = 81.46229438 Ry -> PAW hartree energy PS = -81.38054788 Ry -> PAW xc energy AE = -95.19276250 Ry -> PAW xc energy PS = 39.55719247 Ry -> total E_H with PAW = 763.22800856 Ry -> total E_XC with PAW = -235.30205973 Ry smearing contrib. (-TS) = -0.00000203 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 4.0 negative rho (up, down): 2.489E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0363 Ry au, 0.0924 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -1.1178 Ry au, -2.8412 Debye Dipole field -0.0018 Ry au, Potential amp. 0.0632 Ry Total length 18.0000 bohr total cpu time spent up to now is 51.8 secs k = 0.0000 0.0000 0.0000 band energies (ev): -23.2930 -23.0077 -22.6473 -21.7585 -21.6684 -21.3184 -18.6787 -18.4130 -18.1582 -17.7231 -17.6033 -17.2696 -16.4449 -16.1525 -15.8319 -15.5062 -15.2623 -14.9418 -13.6664 -13.4862 -13.3843 -13.2369 -13.1250 -12.9524 -12.2395 -11.8874 -11.7093 -10.9852 -10.6477 -10.4136 -10.3261 -10.1933 -10.0847 -9.9147 -9.8212 -9.6848 -9.1187 -8.8694 -8.7306 -8.6942 -8.4271 -8.3689 -8.2625 -8.1502 -8.0831 -7.9334 -7.8253 -7.7190 -7.6728 -7.5717 -7.4706 -7.3719 -7.2743 -7.0396 -6.9216 -6.7971 -6.5215 -6.3110 -6.2338 -6.1772 -6.0077 -5.8958 -5.7893 -5.7243 -5.5766 -5.4494 -5.2014 -4.9777 -4.7940 -4.6757 -4.4454 -4.2306 -4.2120 -4.0335 -3.8699 -3.7105 -3.6203 -3.4204 -2.4820 -2.1871 -1.9049 -0.0922 0.0169 0.3410 0.9132 1.1626 1.4149 1.5631 2.1461 2.3319 2.4240 2.6004 2.6308 2.8093 2.9466 3.1178 3.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.0968 ev ! total energy = -767.64673030 Ry Harris-Foulkes estimate = -767.67692652 Ry estimated scf accuracy < 0.06265290 Ry total all-electron energy = -3343.857123 Ry The total energy is the sum of the following terms: one-electron contribution = -1453.83094617 Ry hartree contribution = 765.13936306 Ry xc contribution = -179.87368986 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.00196279 Ry scf correction = 3.03442572 Ry one-center paw contrib. = -253.90739628 Ry -> PAW hartree energy AE = 83.11464161 Ry -> PAW hartree energy PS = -83.03410744 Ry -> PAW xc energy AE = -95.56874397 Ry -> PAW xc energy PS = 39.95306075 Ry -> total E_H with PAW = 765.21989723 Ry -> total E_XC with PAW = -235.48937308 Ry smearing contrib. (-TS) = -0.00000000 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 5.0 negative rho (up, down): 2.369E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0365 Ry au, 0.0928 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -1.2223 Ry au, -3.1067 Debye Dipole field -0.0019 Ry au, Potential amp. 0.0691 Ry Total length 18.0000 bohr total cpu time spent up to now is 61.0 secs k = 0.0000 0.0000 0.0000 band energies (ev): -22.9807 -22.6321 -22.5544 -21.2719 -21.1516 -21.0965 -18.3763 -18.2744 -18.2417 -17.4630 -17.2876 -17.2475 -16.0247 -15.9864 -15.9713 -15.1570 -15.1435 -15.0517 -13.3515 -13.2354 -13.2103 -13.0901 -13.0489 -13.0304 -11.9979 -11.7886 -11.6958 -10.7121 -10.3898 -10.2918 -10.2291 -9.9979 -9.8988 -9.8561 -9.7255 -9.6943 -8.8932 -8.6354 -8.5517 -8.4430 -8.3642 -8.1543 -8.0804 -7.9703 -7.9025 -7.7858 -7.7267 -7.6922 -7.5372 -7.3613 -7.3418 -7.1888 -7.1578 -7.1262 -6.6231 -6.4761 -6.4127 -6.1765 -6.1483 -6.0509 -5.9243 -5.8505 -5.7254 -5.5837 -5.4822 -5.4127 -4.9743 -4.7719 -4.4564 -4.3959 -4.3204 -4.0812 -3.9480 -3.6486 -3.6331 -3.6033 -3.5614 -3.4869 -2.1641 -2.0361 -1.9771 0.1529 0.2755 0.3487 1.1719 1.3240 1.3914 1.5535 2.3105 2.3655 2.4907 2.5492 2.6049 2.8092 2.9418 3.1469 3.3030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6167 ev ! total energy = -767.64974271 Ry Harris-Foulkes estimate = -767.66295081 Ry estimated scf accuracy < 0.03292121 Ry total all-electron energy = -3343.860135 Ry The total energy is the sum of the following terms: one-electron contribution = -1450.56510007 Ry hartree contribution = 765.18112963 Ry xc contribution = -179.92812242 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.00234665 Ry scf correction = -0.25415040 Ry one-center paw contrib. = -253.87539655 Ry -> PAW hartree energy AE = 83.82411944 Ry -> PAW hartree energy PS = -83.74432097 Ry -> PAW xc energy AE = -95.72665166 Ry -> PAW xc energy PS = 40.12213174 Ry -> total E_H with PAW = 765.26092810 Ry -> total E_XC with PAW = -235.53264234 Ry smearing contrib. (-TS) = -0.00000000 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 3.0 negative rho (up, down): 2.355E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0367 Ry au, 0.0932 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -1.3364 Ry au, -3.3969 Debye Dipole field -0.0021 Ry au, Potential amp. 0.0756 Ry Total length 18.0000 bohr total cpu time spent up to now is 69.7 secs k = 0.0000 0.0000 0.0000 band energies (ev): -22.9782 -22.7772 -22.6733 -21.4312 -21.3308 -21.1996 -18.2994 -18.2417 -18.1047 -17.4300 -17.3424 -17.1151 -16.0369 -15.9944 -15.8677 -15.1597 -15.0827 -14.9405 -13.3584 -13.2720 -13.1422 -13.1083 -13.1029 -12.9223 -11.9390 -11.8492 -11.6046 -10.7480 -10.3854 -10.3274 -10.1923 -9.9813 -9.9284 -9.8221 -9.7243 -9.6393 -8.8910 -8.7143 -8.5344 -8.3875 -8.3276 -8.1408 -8.1046 -8.0278 -7.8840 -7.7738 -7.7282 -7.6768 -7.6082 -7.4297 -7.3399 -7.1566 -7.1051 -7.0495 -6.5917 -6.4620 -6.3766 -6.1870 -6.1106 -6.0719 -5.9107 -5.7096 -5.6986 -5.5908 -5.4716 -5.3247 -5.0807 -4.8658 -4.5456 -4.4791 -4.2568 -4.0479 -3.9135 -3.7659 -3.6411 -3.5911 -3.5696 -3.4756 -2.1063 -2.0597 -1.9102 0.0897 0.2355 0.3877 1.1834 1.2595 1.4970 1.5580 2.2993 2.3676 2.5327 2.5579 2.6737 2.8051 2.9543 3.1653 3.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6264 ev ! total energy = -767.65299558 Ry Harris-Foulkes estimate = -767.65572255 Ry estimated scf accuracy < 0.00624714 Ry total all-electron energy = -3343.863388 Ry The total energy is the sum of the following terms: one-electron contribution = -1451.85719226 Ry hartree contribution = 765.63648703 Ry xc contribution = -179.96996510 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.00280558 Ry scf correction = 0.60358573 Ry one-center paw contrib. = -253.85826702 Ry -> PAW hartree energy AE = 84.10402269 Ry -> PAW hartree energy PS = -84.02474040 Ry -> PAW xc energy AE = -95.78593078 Ry -> PAW xc energy PS = 40.18859586 Ry -> total E_H with PAW = 765.71576932 Ry -> total E_XC with PAW = -235.56730002 Ry smearing contrib. (-TS) = -0.00000000 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 6.0 negative rho (up, down): 2.346E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0367 Ry au, 0.0933 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -1.3380 Ry au, -3.4008 Debye Dipole field -0.0021 Ry au, Potential amp. 0.0757 Ry Total length 18.0000 bohr total cpu time spent up to now is 79.1 secs k = 0.0000 0.0000 0.0000 band energies (ev): -22.7763 -22.5831 -22.4507 -21.4143 -21.2526 -21.0460 -18.4060 -18.2334 -18.0152 -17.4993 -17.3842 -17.0719 -16.1209 -15.9662 -15.7739 -15.2147 -15.0465 -14.8351 -13.4439 -13.2709 -13.2176 -13.0779 -13.0359 -12.8351 -11.9820 -11.8434 -11.5231 -10.6897 -10.4149 -10.3073 -10.1489 -10.0171 -9.9176 -9.8151 -9.6772 -9.5689 -8.8631 -8.7028 -8.4557 -8.3966 -8.3015 -8.1211 -8.0714 -8.0071 -7.8541 -7.7529 -7.7029 -7.6185 -7.5585 -7.4273 -7.3587 -7.1767 -7.0662 -6.9922 -6.5745 -6.3865 -6.3511 -6.1366 -6.0824 -5.9631 -5.9341 -5.6928 -5.6522 -5.6166 -5.4664 -5.2259 -5.0572 -4.8298 -4.5561 -4.4259 -4.1598 -3.9750 -3.7762 -3.7338 -3.6069 -3.5185 -3.4104 -3.3892 -2.1111 -1.9735 -1.7745 0.0435 0.2194 0.4711 1.1437 1.2287 1.5215 1.5821 2.2656 2.3812 2.4946 2.5571 2.7642 2.7927 2.9476 3.1511 3.2762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6074 ev ! total energy = -767.65401778 Ry Harris-Foulkes estimate = -767.65512003 Ry estimated scf accuracy < 0.00263163 Ry total all-electron energy = -3343.864410 Ry The total energy is the sum of the following terms: one-electron contribution = -1450.56931286 Ry hartree contribution = 765.45121732 Ry xc contribution = -179.96494326 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.00281202 Ry scf correction = -0.51078968 Ry one-center paw contrib. = -253.85255177 Ry -> PAW hartree energy AE = 84.22650200 Ry -> PAW hartree energy PS = -84.14733303 Ry -> PAW xc energy AE = -95.81316568 Ry -> PAW xc energy PS = 40.21768225 Ry -> total E_H with PAW = 765.53038630 Ry -> total E_XC with PAW = -235.56042669 Ry smearing contrib. (-TS) = -0.00000000 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 3.0 negative rho (up, down): 2.347E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0367 Ry au, 0.0933 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -1.3465 Ry au, -3.4224 Debye Dipole field -0.0021 Ry au, Potential amp. 0.0761 Ry Total length 18.0000 bohr total cpu time spent up to now is 87.3 secs k = 0.0000 0.0000 0.0000 band energies (ev): -22.8698 -22.6754 -22.5095 -21.4745 -21.3101 -21.0936 -18.4140 -18.2197 -17.9892 -17.5099 -17.3826 -17.0581 -16.1583 -15.9735 -15.7498 -15.2454 -15.0445 -14.8113 -13.4620 -13.2771 -13.2452 -13.0805 -13.0268 -12.8228 -12.0044 -11.8476 -11.5174 -10.7270 -10.4407 -10.3209 -10.1494 -10.0233 -9.9256 -9.8152 -9.6741 -9.5580 -8.8792 -8.7382 -8.4671 -8.4142 -8.3147 -8.1405 -8.0952 -8.0212 -7.8655 -7.7677 -7.7070 -7.6327 -7.5801 -7.4323 -7.3709 -7.1843 -7.0679 -6.9660 -6.5846 -6.4127 -6.3964 -6.1514 -6.0960 -5.9726 -5.9457 -5.7063 -5.6579 -5.5874 -5.4692 -5.2190 -5.0882 -4.8615 -4.5889 -4.4682 -4.1620 -3.9787 -3.8451 -3.7691 -3.6554 -3.5311 -3.4677 -3.3602 -2.1619 -1.9864 -1.7637 0.0214 0.2051 0.4681 1.1242 1.2285 1.5333 1.5986 2.2457 2.3798 2.5004 2.5638 2.7732 2.7977 2.9561 3.1610 3.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6187 ev ! total energy = -767.65452672 Ry Harris-Foulkes estimate = -767.65460111 Ry estimated scf accuracy < 0.00024853 Ry total all-electron energy = -3343.864919 Ry The total energy is the sum of the following terms: one-electron contribution = -1451.23795536 Ry hartree contribution = 765.49990324 Ry xc contribution = -179.96855036 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.00284784 Ry scf correction = 0.11133918 Ry one-center paw contrib. = -253.85166171 Ry -> PAW hartree energy AE = 84.25437573 Ry -> PAW hartree energy PS = -84.17521990 Ry -> PAW xc energy AE = -95.81953346 Ry -> PAW xc energy PS = 40.22435575 Ry -> total E_H with PAW = 765.57905908 Ry -> total E_XC with PAW = -235.56372807 Ry smearing contrib. (-TS) = -0.00000000 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 3.0 negative rho (up, down): 2.344E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0367 Ry au, 0.0932 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -1.3315 Ry au, -3.3843 Debye Dipole field -0.0021 Ry au, Potential amp. 0.0753 Ry Total length 18.0000 bohr total cpu time spent up to now is 96.0 secs k = 0.0000 0.0000 0.0000 band energies (ev): -22.8550 -22.6727 -22.4883 -21.4541 -21.3186 -21.0569 -18.4161 -18.2273 -17.9849 -17.5126 -17.3917 -17.0354 -16.1538 -15.9777 -15.7383 -15.2463 -15.0493 -14.8055 -13.4627 -13.2822 -13.2429 -13.0842 -13.0165 -12.8077 -12.0017 -11.8505 -11.5095 -10.7218 -10.4375 -10.3218 -10.1443 -10.0234 -9.9299 -9.8127 -9.6688 -9.5526 -8.8766 -8.7354 -8.4646 -8.4107 -8.3089 -8.1351 -8.0894 -8.0210 -7.8656 -7.7670 -7.7052 -7.6264 -7.5640 -7.4339 -7.3725 -7.1849 -7.0600 -6.9578 -6.5847 -6.4090 -6.3930 -6.1502 -6.0846 -5.9709 -5.9466 -5.7068 -5.6598 -5.5844 -5.4707 -5.2111 -5.0829 -4.8527 -4.5854 -4.4596 -4.1456 -3.9818 -3.8292 -3.7668 -3.6536 -3.5353 -3.4543 -3.3523 -2.1577 -1.9894 -1.7576 0.0220 0.1990 0.4864 1.1242 1.2239 1.5307 1.6090 2.2450 2.3766 2.4979 2.5613 2.7766 2.7961 2.9541 3.1593 3.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6188 ev ! total energy = -767.65457402 Ry Harris-Foulkes estimate = -767.65466326 Ry estimated scf accuracy < 0.00005634 Ry total all-electron energy = -3343.864966 Ry The total energy is the sum of the following terms: one-electron contribution = -1451.10637425 Ry hartree contribution = 765.49412909 Ry xc contribution = -179.96799531 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.00278486 Ry scf correction = -0.01456619 Ry one-center paw contrib. = -253.85210267 Ry -> PAW hartree energy AE = 84.24323809 Ry -> PAW hartree energy PS = -84.16407581 Ry -> PAW xc energy AE = -95.81698627 Ry -> PAW xc energy PS = 40.22171034 Ry -> total E_H with PAW = 765.57329137 Ry -> total E_XC with PAW = -235.56327124 Ry smearing contrib. (-TS) = -0.00000000 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 3.0 negative rho (up, down): 2.344E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0367 Ry au, 0.0932 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -1.3304 Ry au, -3.3816 Debye Dipole field -0.0021 Ry au, Potential amp. 0.0752 Ry Total length 18.0000 bohr total cpu time spent up to now is 104.5 secs k = 0.0000 0.0000 0.0000 band energies (ev): -22.8569 -22.6686 -22.5016 -21.4523 -21.3106 -21.0694 -18.4085 -18.2303 -17.9899 -17.5006 -17.3907 -17.0436 -16.1459 -15.9798 -15.7462 -15.2399 -15.0529 -14.8118 -13.4537 -13.2817 -13.2351 -13.0854 -13.0225 -12.8156 -11.9957 -11.8514 -11.5146 -10.7203 -10.4339 -10.3208 -10.1456 -10.0187 -9.9298 -9.8125 -9.6728 -9.5575 -8.8743 -8.7326 -8.4670 -8.4086 -8.3087 -8.1357 -8.0876 -8.0220 -7.8650 -7.7630 -7.7058 -7.6289 -7.5688 -7.4316 -7.3703 -7.1840 -7.0629 -6.9637 -6.5821 -6.4077 -6.3924 -6.1493 -6.0907 -5.9741 -5.9449 -5.7081 -5.6544 -5.5891 -5.4721 -5.2155 -5.0810 -4.8537 -4.5791 -4.4608 -4.1534 -3.9830 -3.8338 -3.7592 -3.6533 -3.5365 -3.4618 -3.3592 -2.1540 -1.9921 -1.7654 0.0294 0.2021 0.4793 1.1321 1.2226 1.5322 1.6024 2.2489 2.3759 2.5003 2.5612 2.7727 2.7966 2.9544 3.1600 3.2792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6175 ev ! total energy = -767.65458449 Ry Harris-Foulkes estimate = -767.65459207 Ry estimated scf accuracy < 0.00000608 Ry total all-electron energy = -3343.864977 Ry The total energy is the sum of the following terms: one-electron contribution = -1451.12511671 Ry hartree contribution = 765.49509068 Ry xc contribution = -179.96837724 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.00278032 Ry scf correction = 0.00375966 Ry one-center paw contrib. = -253.85227165 Ry -> PAW hartree energy AE = 84.23752613 Ry -> PAW hartree energy PS = -84.15836431 Ry -> PAW xc energy AE = -95.81563620 Ry -> PAW xc energy PS = 40.22035414 Ry -> total E_H with PAW = 765.57425250 Ry -> total E_XC with PAW = -235.56365929 Ry smearing contrib. (-TS) = -0.00000000 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-09, avg # of iterations = 3.0 negative rho (up, down): 2.343E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0367 Ry au, 0.0932 Debye Ion. dipole 0.0346 Ry au, 0.0879 Debye Dipole -1.3285 Ry au, -3.3768 Debye Dipole field -0.0021 Ry au, Potential amp. 0.0751 Ry Total length 18.0000 bohr total cpu time spent up to now is 112.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -22.8543 -22.6688 -22.5016 -21.4473 -21.3117 -21.0719 -18.4056 -18.2288 -17.9941 -17.4988 -17.3912 -17.0476 -16.1436 -15.9786 -15.7493 -15.2366 -15.0518 -14.8155 -13.4515 -13.2811 -13.2327 -13.0855 -13.0250 -12.8187 -11.9931 -11.8515 -11.5175 -10.7189 -10.4327 -10.3196 -10.1467 -10.0177 -9.9293 -9.8126 -9.6743 -9.5591 -8.8743 -8.7318 -8.4667 -8.4076 -8.3090 -8.1347 -8.0862 -8.0223 -7.8646 -7.7624 -7.7060 -7.6290 -7.5706 -7.4322 -7.3689 -7.1837 -7.0647 -6.9664 -6.5814 -6.4073 -6.3909 -6.1474 -6.0913 -5.9754 -5.9437 -5.7069 -5.6522 -5.5921 -5.4712 -5.2187 -5.0796 -4.8531 -4.5767 -4.4615 -4.1556 -3.9842 -3.8311 -3.7573 -3.6545 -3.5367 -3.4614 -3.3623 -2.1508 -1.9921 -1.7677 0.0317 0.2025 0.4764 1.1340 1.2227 1.5321 1.5998 2.2514 2.3765 2.5007 2.5614 2.7706 2.7968 2.9544 3.1600 3.2795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6168 ev ! total energy = -767.65458573 Ry Harris-Foulkes estimate = -767.65459419 Ry estimated scf accuracy < 0.00000073 Ry total all-electron energy = -3343.864978 Ry The total energy is the sum of the following terms: one-electron contribution = -1451.12131748 Ry hartree contribution = 765.49483081 Ry xc contribution = -179.96826364 Ry ewald contribution = 351.78955045 Ry electric field correction = 0.00277245 Ry one-center paw contrib. = -253.85215832 Ry -> PAW hartree energy AE = 84.24242178 Ry -> PAW hartree energy PS = -84.16325919 Ry -> PAW xc energy AE = -95.81678931 Ry -> PAW xc energy PS = 40.22152353 Ry -> total E_H with PAW = 765.57399339 Ry -> total E_XC with PAW = -235.56352942 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations negative rho (up, down): 2.343E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 5 force = 0.01549717 0.00076447 -0.00253423 atom 2 type 5 force = 0.01275675 0.00267892 -0.01502545 atom 3 type 5 force = -0.00125098 0.00018019 -0.00280511 atom 4 type 5 force = 0.00015273 -0.00069731 -0.00262126 atom 5 type 5 force = -0.01269025 0.00022122 0.01750241 atom 6 type 5 force = -0.00721368 -0.00034120 0.00614116 atom 7 type 5 force = 0.00845425 0.00168606 -0.00723910 atom 8 type 5 force = 0.00199162 -0.00008542 -0.00976370 atom 9 type 5 force = -0.00896639 -0.00007770 0.01091920 atom 10 type 5 force = -0.00333930 -0.01112138 0.00180866 atom 11 type 5 force = 0.00454281 0.00335343 -0.00726712 atom 12 type 5 force = -0.00148261 -0.00085923 0.00109426 atom 13 type 5 force = -0.00281562 0.00295338 0.01685149 atom 14 type 5 force = -0.00430690 0.00285775 0.01099924 atom 15 type 5 force = 0.00482745 -0.00629953 -0.00754215 atom 16 type 5 force = 0.01465257 0.00058682 0.01191861 atom 17 type 5 force = 0.00911749 0.00582841 0.00763042 atom 18 type 5 force = -0.00583945 0.00846764 -0.00551649 atom 19 type 5 force = -0.00452692 0.00796245 -0.00453261 atom 20 type 5 force = 0.00525193 -0.00161506 0.00655648 atom 21 type 5 force = -0.00313715 -0.00160595 -0.00410807 atom 22 type 5 force = -0.02935989 -0.01371468 0.01168472 atom 23 type 5 force = -0.03406809 -0.00215951 0.01407198 atom 24 type 5 force = 0.00698093 0.00211235 0.01542377 atom 25 type 5 force = 0.00794907 0.00018971 -0.01194855 atom 26 type 5 force = 0.00705738 -0.00115186 -0.01378500 atom 27 type 5 force = -0.00720009 -0.00817128 0.00724192 atom 28 type 2 force = -0.01263925 0.00032235 -0.00826084 atom 29 type 2 force = 0.02089070 0.00269289 -0.02343405 atom 30 type 2 force = -0.00008777 -0.00013561 -0.01645728 atom 31 type 2 force = -0.00390282 0.00242290 0.00754744 atom 32 type 2 force = 0.00252661 0.00021998 0.02389142 atom 33 type 2 force = 0.01293333 0.00006841 0.00514243 atom 34 type 2 force = -0.00741421 -0.00056419 -0.00448749 atom 35 type 2 force = 0.00189341 -0.01378292 -0.00055531 atom 36 type 2 force = 0.00968749 -0.00437885 0.00710355 atom 37 type 2 force = 0.00814856 -0.00660642 0.00657476 atom 38 type 2 force = 0.00651708 0.01097598 0.00403667 atom 39 type 2 force = -0.00296014 0.01406637 -0.00271108 atom 40 type 2 force = -0.00496780 0.00022266 0.00432022 atom 41 type 2 force = 0.00185126 0.01407997 -0.00076963 atom 42 type 2 force = 0.00756762 0.00466324 -0.00941219 atom 43 type 2 force = 0.00495032 0.00340519 0.01069313 atom 44 type 2 force = 0.00347508 -0.00871024 -0.00239923 atom 45 type 2 force = -0.00311457 -0.01449163 0.00248941 atom 46 type 3 force = 0.00605178 0.00080774 -0.01954215 atom 47 type 3 force = -0.00832027 -0.00458987 -0.01304174 atom 48 type 3 force = -0.00739762 0.00540593 0.00788355 atom 49 type 1 force = 0.02165469 0.00077789 -0.02766325 atom 50 type 1 force = -0.01261408 0.00299119 0.01214647 atom 51 type 1 force = -0.02252570 0.00230056 -0.02254967 atom 52 type 4 force = 0.00476148 -0.00410623 0.01429939 The non-local contrib. to forces atom 1 type 5 force = 0.00375217 -0.00124581 -0.06249796 atom 2 type 5 force = 0.16171260 0.00600329 -0.01275506 atom 3 type 5 force = 0.09251668 -0.00010936 0.03245142 atom 4 type 5 force = 0.24081532 -0.00061951 0.15023586 atom 5 type 5 force = 0.29731999 0.00120722 -0.05882230 atom 6 type 5 force = -0.01563364 -0.00235930 0.00304499 atom 7 type 5 force = -0.01958661 0.00018545 -0.01714637 atom 8 type 5 force = 0.03568493 -0.00142121 -0.03708504 atom 9 type 5 force = -0.03674235 -0.00269109 -0.23639265 atom 10 type 5 force = 0.00340434 -0.08165456 -0.02214695 atom 11 type 5 force = -0.01660300 -0.08692471 0.01178424 atom 12 type 5 force = -0.02196164 -0.28038229 0.00112126 atom 13 type 5 force = 0.00300836 0.01620085 0.01399727 atom 14 type 5 force = -0.01073414 -0.01653089 0.02665650 atom 15 type 5 force = -0.12762024 -0.20529651 0.17861495 atom 16 type 5 force = -0.17132821 0.19620177 -0.14578003 atom 17 type 5 force = 0.02872445 0.00964384 0.02137767 atom 18 type 5 force = -0.03043524 -0.01415515 -0.02867152 atom 19 type 5 force = -0.01003283 0.08786586 0.00014250 atom 20 type 5 force = -0.02771924 0.09435084 -0.01367615 atom 21 type 5 force = -0.02868076 0.27801164 -0.00627352 atom 22 type 5 force = -0.03518073 -0.01344347 0.01103111 atom 23 type 5 force = -0.04565141 0.01105233 -0.00498696 atom 24 type 5 force = -0.09417750 -0.20908381 -0.08939779 atom 25 type 5 force = -0.05464742 0.19658853 0.12811636 atom 26 type 5 force = 0.02809342 -0.00789548 -0.04143992 atom 27 type 5 force = -0.01809731 0.01569622 0.02687146 atom 28 type 2 force = 0.06941431 -0.00013317 0.03886987 atom 29 type 2 force = 0.06897613 -0.00001521 -0.04053702 atom 30 type 2 force = 0.00157998 0.00004670 0.07909824 atom 31 type 2 force = 0.06504788 -0.00050847 -0.04649500 atom 32 type 2 force = -0.00979911 -0.00049042 -0.08029076 atom 33 type 2 force = -0.07589993 -0.00027057 -0.03233786 atom 34 type 2 force = 0.04414802 0.05043803 0.04248273 atom 35 type 2 force = -0.01238494 0.07896922 -0.00541328 atom 36 type 2 force = -0.05673580 0.02885520 -0.04825046 atom 37 type 2 force = -0.05871492 0.02223797 -0.05061371 atom 38 type 2 force = -0.03991867 -0.05814785 -0.03950641 atom 39 type 2 force = 0.02272200 -0.07899133 0.01355302 atom 40 type 2 force = 0.03193222 -0.04937186 -0.05361519 atom 41 type 2 force = -0.01082911 -0.07905520 0.00597645 atom 42 type 2 force = -0.04173978 -0.03002759 0.05996769 atom 43 type 2 force = -0.04306106 -0.02337896 0.06464019 atom 44 type 2 force = -0.02686003 0.05638253 0.05104803 atom 45 type 2 force = 0.01965259 0.07925274 -0.01602558 atom 46 type 3 force = -0.90531189 -0.00226201 0.63646601 atom 47 type 3 force = 0.85250935 -0.31547317 0.72282850 atom 48 type 3 force = 0.61375092 0.33574421 -0.90003872 atom 49 type 1 force = -1.27348367 0.01463343 1.59956390 atom 50 type 1 force = 1.11669362 0.10282886 -1.74349959 atom 51 type 1 force = 1.53640314 -0.04514616 1.37917120 atom 52 type 4 force = 0.06356890 -0.00543253 0.06145178 The ionic contribution to forces atom 1 type 5 force = -2.78063193 0.07934006 -4.84452198 atom 2 type 5 force = -2.39768511 0.77056654 0.97472272 atom 3 type 5 force = -2.22375273 0.47255615 2.65044549 atom 4 type 5 force = -3.44470348 0.15753734 0.30246057 atom 5 type 5 force = -4.77838706 -0.11392972 -3.71947880 atom 6 type 5 force = -2.30797313 -0.14348359 -8.12844184 atom 7 type 5 force = -3.12067833 0.53434405 6.99166019 atom 8 type 5 force = -0.21955582 0.29669214 9.22912988 atom 9 type 5 force = 2.04205255 0.50211329 8.95537844 atom 10 type 5 force = 4.08058475 5.93042991 -6.19295945 atom 11 type 5 force = 2.70024106 3.80862049 -5.02809388 atom 12 type 5 force = 0.82570394 3.88963378 -3.40799109 atom 13 type 5 force = 4.42883239 2.03909167 -6.40050302 atom 14 type 5 force = 2.97630498 -5.27636287 -5.62414677 atom 15 type 5 force = -0.46223377 6.80588056 -1.47091390 atom 16 type 5 force = -0.21739037 -7.01259031 0.58473570 atom 17 type 5 force = -2.48701250 -7.50164042 -1.14034131 atom 18 type 5 force = 1.88464228 -7.83243290 2.26048505 atom 19 type 5 force = 5.29801874 -6.44213068 5.30606290 atom 20 type 5 force = 3.19253040 -4.62115130 4.42808492 atom 21 type 5 force = 1.20219342 -4.37812237 2.30986227 atom 22 type 5 force = 4.70890914 -2.80395986 7.09939623 atom 23 type 5 force = 3.09183814 5.73909609 6.17635650 atom 24 type 5 force = 1.60025828 8.67171251 4.30148326 atom 25 type 5 force = 0.87316446 -8.41292165 -5.33433085 atom 26 type 5 force = -2.06154409 7.34750882 1.23295145 atom 27 type 5 force = 1.36423957 7.65097189 -2.78931940 atom 28 type 2 force = -1.26433095 -0.08642893 -1.83538752 atom 29 type 2 force = -0.74632625 0.46159948 0.64978006 atom 30 type 2 force = -0.31241020 -0.07589325 -3.52695396 atom 31 type 2 force = -1.33510213 0.23781772 2.58999279 atom 32 type 2 force = 0.09693853 0.03958438 3.27892075 atom 33 type 2 force = 1.63092193 0.19622390 2.62447060 atom 34 type 2 force = -1.85847383 -2.00559552 -1.12816804 atom 35 type 2 force = 0.81300238 -2.77199312 0.79060249 atom 36 type 2 force = 2.45051594 -1.95656158 2.20225232 atom 37 type 2 force = 2.23209803 -1.38113445 2.63916318 atom 38 type 2 force = 1.52431948 2.79938483 1.96300418 atom 39 type 2 force = -0.04314830 3.67417195 0.86158685 atom 40 type 2 force = -1.50247462 1.97233046 1.45543839 atom 41 type 2 force = 0.61212164 2.78273111 -0.95822033 atom 42 type 2 force = 1.87418436 1.85125858 -2.48675992 atom 43 type 2 force = 1.92266758 1.22138516 -2.18112021 atom 44 type 2 force = 1.16382685 -2.47326503 -1.65587412 atom 45 type 2 force = -0.31031245 -3.56403114 -1.01922208 atom 46 type 3 force = 1.82801730 0.46758728 2.30466458 atom 47 type 3 force = -2.09756720 3.10127920 0.46270907 atom 48 type 3 force = -1.77840451 -3.54238242 -1.60117346 atom 49 type 1 force = -0.68894090 -0.77863383 -14.03663296 atom 50 type 1 force = -7.43588362 8.64294785 8.56356306 atom 51 type 1 force = -9.53473700 -8.80102491 -8.34061870 atom 52 type 4 force = -1.00846782 -0.16872734 -0.33819027 The local contribution to forces atom 1 type 5 force = 2.79199253 -0.07764270 4.88612113 atom 2 type 5 force = 2.25140038 -0.77393055 -0.99103163 atom 3 type 5 force = 2.13109064 -0.47232621 -2.70108071 atom 4 type 5 force = 3.20655602 -0.15777396 -0.46879824 atom 5 type 5 force = 4.47090796 0.11295782 3.78052913 atom 6 type 5 force = 2.31613107 0.14541959 8.11510813 atom 7 type 5 force = 3.14573553 -0.53312614 -6.99729401 atom 8 type 5 force = 0.18727579 -0.29562051 -9.21566394 atom 9 type 5 force = -2.01388126 -0.49996206 -8.72448172 atom 10 type 5 force = -4.08609180 -5.86084348 6.19942183 atom 11 type 5 force = -2.67892065 -3.71903356 4.99371769 atom 12 type 5 force = -0.80516320 -3.61252951 3.39206619 atom 13 type 5 force = -4.43348199 -2.04987920 6.38697793 atom 14 type 5 force = -2.96973108 5.29271968 5.59283239 atom 15 type 5 force = 0.59341911 -6.60979261 1.27042942 atom 16 type 5 force = 0.40166193 6.82081401 -0.44387264 atom 17 type 5 force = 2.46666596 7.49594637 1.11042347 atom 18 type 5 force = -1.86114309 7.85257851 -2.25402129 atom 19 type 5 force = -5.29109443 6.36462397 -5.32503552 atom 20 type 5 force = -3.16001111 4.52620005 -4.42335879 atom 21 type 5 force = -1.17701807 4.10117937 -2.32329888 atom 22 type 5 force = -4.70245131 2.80268969 -7.11332644 atom 23 type 5 force = -3.08053973 -5.75078548 -6.17230721 atom 24 type 5 force = -1.49971707 -8.46192864 -4.21260157 atom 25 type 5 force = -0.81061665 8.21701614 5.17876392 atom 26 type 5 force = 2.04068057 -7.33832765 -1.22102365 atom 27 type 5 force = -1.35389401 -7.67251113 2.75544418 atom 28 type 2 force = 1.18225353 0.08690279 1.78517089 atom 29 type 2 force = 0.69828361 -0.45884366 -0.63573060 atom 30 type 2 force = 0.31073786 0.07572512 3.42834042 atom 31 type 2 force = 1.26618172 -0.23485621 -2.53906018 atom 32 type 2 force = -0.08465363 -0.03885592 -3.17785690 atom 33 type 2 force = -1.54207067 -0.19587108 -2.59005829 atom 34 type 2 force = 1.80687347 1.95463507 1.07808126 atom 35 type 2 force = -0.79872784 2.67915254 -0.78883132 atom 36 type 2 force = -2.38402174 1.92332925 -2.14990779 atom 37 type 2 force = -2.16519420 1.35234142 -2.58501703 atom 38 type 2 force = -1.47791170 -2.73026635 -1.92255858 atom 39 type 2 force = 0.01748141 -3.58110757 -0.88089998 atom 40 type 2 force = 1.46557690 -1.92269869 -1.40060679 atom 41 type 2 force = -0.59945985 -2.68956861 0.94841292 atom 42 type 2 force = -1.82487065 -1.81655651 2.41429566 atom 43 type 2 force = -1.87466169 -1.19458938 2.12411993 atom 44 type 2 force = -1.13350010 2.40821457 1.59937860 atom 45 type 2 force = 0.28753909 3.47028391 1.03467220 atom 46 type 3 force = -0.92993476 -0.46474500 -2.97251302 atom 47 type 3 force = 1.24836280 -2.79536255 -1.20862049 atom 48 type 3 force = 1.16589866 3.21710920 2.47701613 atom 49 type 1 force = 1.97368112 0.76472318 12.39850300 atom 50 type 1 force = 6.31550387 -8.74191732 -6.84580544 atom 51 type 1 force = 7.98848724 8.84794468 6.92647853 atom 52 type 4 force = 0.95540531 0.16939684 0.28546168 The core correction contribution to forces atom 1 type 5 force = 0.00059014 0.00032490 0.00292439 atom 2 type 5 force = -0.00238504 0.00009284 -0.00131261 atom 3 type 5 force = -0.00099327 0.00007774 -0.00028115 atom 4 type 5 force = -0.00266201 0.00011572 -0.00192287 atom 5 type 5 force = -0.00273630 -0.00007402 0.00001110 atom 6 type 5 force = 0.00031885 0.00006270 0.00092660 atom 7 type 5 force = 0.00310954 0.00030653 -0.00024802 atom 8 type 5 force = -0.00170376 0.00026793 -0.00186459 atom 9 type 5 force = -0.00071839 0.00043537 0.00065439 atom 10 type 5 force = -0.00118885 0.00091553 0.00181813 atom 11 type 5 force = -0.00008401 0.00064527 -0.00042548 atom 12 type 5 force = 0.00010866 0.00234046 0.00006835 atom 13 type 5 force = -0.00114027 -0.00246042 0.00071381 atom 14 type 5 force = -0.00008164 0.00306151 -0.00003452 atom 15 type 5 force = 0.00136851 0.00312404 -0.00135040 atom 16 type 5 force = 0.00151124 -0.00366751 0.00106381 atom 17 type 5 force = 0.00040218 0.00222343 0.00024115 atom 18 type 5 force = 0.00092885 0.00240477 0.00089809 atom 19 type 5 force = -0.00129299 -0.00220540 -0.00119783 atom 20 type 5 force = 0.00030185 -0.00076286 -0.00022548 atom 21 type 5 force = 0.00012241 -0.00267021 -0.00022410 atom 22 type 5 force = -0.00060857 0.00134750 -0.00100976 atom 23 type 5 force = 0.00030586 -0.00126595 -0.00058360 atom 24 type 5 force = 0.00075725 0.00142201 0.00047691 atom 25 type 5 force = 0.00010669 -0.00056885 -0.00016730 atom 26 type 5 force = -0.00013501 -0.00209006 0.00010282 atom 27 type 5 force = 0.00048990 -0.00218648 -0.00125750 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 0.00000000 atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 atom 35 type 2 force = 0.00000000 0.00000000 0.00000000 atom 36 type 2 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 atom 38 type 2 force = 0.00000000 0.00000000 0.00000000 atom 39 type 2 force = 0.00000000 0.00000000 0.00000000 atom 40 type 2 force = 0.00000000 0.00000000 0.00000000 atom 41 type 2 force = 0.00000000 0.00000000 0.00000000 atom 42 type 2 force = 0.00000000 0.00000000 0.00000000 atom 43 type 2 force = 0.00000000 0.00000000 0.00000000 atom 44 type 2 force = 0.00000000 0.00000000 0.00000000 atom 45 type 2 force = 0.00000000 0.00000000 0.00000000 atom 46 type 3 force = 0.01284739 0.00011291 -0.00822147 atom 47 type 3 force = -0.01167989 0.00486980 -0.00977174 atom 48 type 3 force = -0.00856917 -0.00522841 0.01228161 atom 49 type 1 force = 0.01031491 -0.00012991 -0.01290231 atom 50 type 1 force = -0.00907192 -0.00089288 0.01424102 atom 51 type 1 force = -0.01249430 0.00035027 -0.01128722 atom 52 type 4 force = -0.00576879 0.00051181 -0.00578511 The Hubbard contrib. to forces atom 1 type 5 force = 0.00000000 0.00000000 0.00000000 atom 2 type 5 force = 0.00000000 0.00000000 0.00000000 atom 3 type 5 force = 0.00000000 0.00000000 0.00000000 atom 4 type 5 force = 0.00000000 0.00000000 0.00000000 atom 5 type 5 force = 0.00000000 0.00000000 0.00000000 atom 6 type 5 force = 0.00000000 0.00000000 0.00000000 atom 7 type 5 force = 0.00000000 0.00000000 0.00000000 atom 8 type 5 force = 0.00000000 0.00000000 0.00000000 atom 9 type 5 force = 0.00000000 0.00000000 0.00000000 atom 10 type 5 force = 0.00000000 0.00000000 0.00000000 atom 11 type 5 force = 0.00000000 0.00000000 0.00000000 atom 12 type 5 force = 0.00000000 0.00000000 0.00000000 atom 13 type 5 force = 0.00000000 0.00000000 0.00000000 atom 14 type 5 force = 0.00000000 0.00000000 0.00000000 atom 15 type 5 force = 0.00000000 0.00000000 0.00000000 atom 16 type 5 force = 0.00000000 0.00000000 0.00000000 atom 17 type 5 force = 0.00000000 0.00000000 0.00000000 atom 18 type 5 force = 0.00000000 0.00000000 0.00000000 atom 19 type 5 force = 0.00000000 0.00000000 0.00000000 atom 20 type 5 force = 0.00000000 0.00000000 0.00000000 atom 21 type 5 force = 0.00000000 0.00000000 0.00000000 atom 22 type 5 force = 0.00000000 0.00000000 0.00000000 atom 23 type 5 force = 0.00000000 0.00000000 0.00000000 atom 24 type 5 force = 0.00000000 0.00000000 0.00000000 atom 25 type 5 force = 0.00000000 0.00000000 0.00000000 atom 26 type 5 force = 0.00000000 0.00000000 0.00000000 atom 27 type 5 force = 0.00000000 0.00000000 0.00000000 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 0.00000000 atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 atom 35 type 2 force = 0.00000000 0.00000000 0.00000000 atom 36 type 2 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 atom 38 type 2 force = 0.00000000 0.00000000 0.00000000 atom 39 type 2 force = 0.00000000 0.00000000 0.00000000 atom 40 type 2 force = 0.00000000 0.00000000 0.00000000 atom 41 type 2 force = 0.00000000 0.00000000 0.00000000 atom 42 type 2 force = 0.00000000 0.00000000 0.00000000 atom 43 type 2 force = 0.00000000 0.00000000 0.00000000 atom 44 type 2 force = 0.00000000 0.00000000 0.00000000 atom 45 type 2 force = 0.00000000 0.00000000 0.00000000 atom 46 type 3 force = 0.00000000 0.00000000 0.00000000 atom 47 type 3 force = 0.00000000 0.00000000 0.00000000 atom 48 type 3 force = 0.00000000 0.00000000 0.00000000 atom 49 type 1 force = 0.00000000 0.00000000 0.00000000 atom 50 type 1 force = 0.00000000 0.00000000 0.00000000 atom 51 type 1 force = 0.00000000 0.00000000 0.00000000 atom 52 type 4 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 5 force = -0.00021202 0.00000806 -0.00015005 atom 2 type 5 force = -0.00029237 -0.00003317 -0.00023912 atom 3 type 5 force = -0.00011858 0.00000191 0.00006960 atom 4 type 5 force = 0.00014061 0.00006314 -0.00018683 atom 5 type 5 force = 0.00019887 0.00007995 -0.00032698 atom 6 type 5 force = -0.00006312 0.00003943 -0.00008697 atom 7 type 5 force = -0.00013216 -0.00000381 0.00019886 atom 8 type 5 force = 0.00028419 0.00001627 0.00012974 atom 9 type 5 force = 0.00031677 0.00004682 0.00017049 atom 10 type 5 force = -0.00005402 0.00005126 0.00008486 atom 11 type 5 force = -0.00009687 0.00006598 0.00016005 atom 12 type 5 force = -0.00017666 0.00009837 0.00023930 atom 13 type 5 force = -0.00004039 0.00002052 0.00007526 atom 14 type 5 force = -0.00007130 -0.00000965 0.00010140 atom 15 type 5 force = -0.00011244 -0.00019498 0.00008753 atom 16 type 5 force = 0.00019170 -0.00015110 0.00018153 atom 17 type 5 force = 0.00033112 -0.00032477 0.00033918 atom 18 type 5 force = 0.00016147 0.00009245 0.00020293 atom 19 type 5 force = -0.00013169 -0.00017126 -0.00009491 atom 20 type 5 force = 0.00014373 -0.00023176 0.00014174 atom 21 type 5 force = 0.00023956 0.00001566 0.00023590 atom 22 type 5 force = -0.00003472 -0.00032851 0.00000334 atom 23 type 5 force = -0.00002723 -0.00023646 0.00000301 atom 24 type 5 force = -0.00014631 0.00001031 -0.00012728 atom 25 type 5 force = -0.00006430 0.00009559 0.00007906 atom 26 type 5 force = -0.00004380 -0.00032745 0.00003405 atom 27 type 5 force = 0.00005547 -0.00012175 -0.00008708 atom 28 type 2 force = 0.00001757 0.00000170 0.00001679 atom 29 type 2 force = -0.00004907 -0.00002767 -0.00001562 atom 30 type 2 force = -0.00000170 0.00000585 -0.00001110 atom 31 type 2 force = -0.00003658 -0.00001010 0.00004070 atom 32 type 2 force = 0.00003452 0.00000198 0.00004921 atom 33 type 2 force = -0.00002428 0.00000620 -0.00000115 atom 34 type 2 force = 0.00003185 -0.00002173 0.00004744 atom 35 type 2 force = -0.00000248 0.00010849 0.00001768 atom 36 type 2 force = -0.00007720 0.00001832 -0.00005963 atom 37 type 2 force = -0.00004664 -0.00003132 -0.00002680 atom 38 type 2 force = 0.00002168 0.00002539 0.00002835 atom 39 type 2 force = -0.00002153 0.00001335 -0.00002009 atom 40 type 2 force = -0.00000859 -0.00001722 0.00003468 atom 41 type 2 force = 0.00001229 -0.00000730 -0.00000779 atom 42 type 2 force = -0.00001259 0.00000880 0.00001525 atom 43 type 2 force = -0.00000079 0.00000841 -0.00001590 atom 44 type 2 force = 0.00000207 -0.00002228 -0.00002086 atom 45 type 2 force = -0.00000008 0.00002290 -0.00000426 atom 46 type 3 force = 0.00042746 0.00013459 0.00029780 atom 47 type 3 force = 0.00004839 0.00011687 0.00004897 atom 48 type 3 force = -0.00007981 0.00018340 0.00003404 atom 49 type 1 force = 0.00007695 0.00020506 -0.00013254 atom 50 type 1 force = 0.00013768 0.00004472 -0.00029025 atom 51 type 1 force = -0.00019106 0.00019672 -0.00023114 atom 52 type 4 force = 0.00001760 0.00016503 -0.00005523 Total force = 0.120902 Total SCF correction = 0.001680 Writing output data file Alq3.save init_run : 4.86s CPU 5.55s WALL ( 1 calls) electrons : 64.19s CPU 105.60s WALL ( 1 calls) forces : 2.94s CPU 4.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.67s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:wfcr : 1.36s CPU 1.63s WALL ( 1 calls) potinit : 1.18s CPU 1.28s WALL ( 1 calls) Called by electrons: c_bands : 38.72s CPU 67.56s WALL ( 12 calls) sum_band : 9.38s CPU 17.65s WALL ( 12 calls) v_of_rho : 2.97s CPU 3.89s WALL ( 13 calls) v_h : 0.12s CPU 0.15s WALL ( 13 calls) v_xc : 3.00s CPU 3.87s WALL ( 14 calls) newd : 3.72s CPU 5.20s WALL ( 13 calls) PAW_pot : 8.85s CPU 9.95s WALL ( 13 calls) mix_rho : 1.00s CPU 1.53s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.17s WALL ( 25 calls) regterg : 37.94s CPU 66.05s WALL ( 12 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls) addusdens : 3.14s CPU 7.51s WALL ( 12 calls) Called by *egterg: h_psi : 20.95s CPU 30.43s WALL ( 63 calls) s_psi : 0.81s CPU 1.43s WALL ( 63 calls) g_psi : 0.05s CPU 0.06s WALL ( 50 calls) rdiaghg : 5.05s CPU 9.48s WALL ( 62 calls) regterg:over : 6.11s CPU 13.63s WALL ( 50 calls) regterg:upda : 0.72s CPU 1.43s WALL ( 50 calls) regterg:last : 0.26s CPU 0.72s WALL ( 12 calls) Called by h_psi: h_psi:pot : 20.93s CPU 30.40s WALL ( 63 calls) h_psi:calbec : 6.29s CPU 10.54s WALL ( 63 calls) vloc_psi : 13.90s CPU 17.82s WALL ( 63 calls) add_vuspsi : 0.73s CPU 2.03s WALL ( 63 calls) General routines calbec : 8.20s CPU 14.43s WALL ( 79 calls) fft : 4.35s CPU 7.18s WALL ( 215 calls) ffts : 0.23s CPU 0.31s WALL ( 25 calls) fftw : 16.95s CPU 22.35s WALL ( 3946 calls) interpolate : 0.66s CPU 1.05s WALL ( 25 calls) Parallel routines fft_scatter : 16.10s CPU 23.13s WALL ( 4186 calls) PAW routines PAW_pot : 8.85s CPU 9.95s WALL ( 13 calls) PWSCF : 1m13.43s CPU 1m57.25s WALL This run was terminated on: 12: 5:15 16Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=