Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53: 2 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 29 8 1857 1393 198 Max 36 30 9 1866 1407 204 Sum 2539 2107 583 133813 100733 14527 bravais-lattice index = 14 lattice parameter (alat) = 10.6845 a.u. unit-cell volume = 1360.0978 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.684511 celldm(2)= 1.000000 celldm(3)= 1.287584 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.287584 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.776648 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, 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 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2588828), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2588828), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2588828), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2588828), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2588828), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 133813 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 100733 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 370, 116) NL pseudopotentials 0.78 Mb ( 185, 276) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1862) G-vector shells 0.01 Mb ( 949) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 370, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.98 Mb ( 276, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.94968, renormalised to 96.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 65.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 12.8 secs total energy = -612.53924337 Ry Harris-Foulkes estimate = -614.62526452 Ry estimated scf accuracy < 2.85866414 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 4.9 total cpu time spent up to now is 18.9 secs total energy = -613.22259739 Ry Harris-Foulkes estimate = -614.54548713 Ry estimated scf accuracy < 2.68106991 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 3.7 total cpu time spent up to now is 22.9 secs total energy = -613.45964761 Ry Harris-Foulkes estimate = -613.54692698 Ry estimated scf accuracy < 0.19385892 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 6.2 total cpu time spent up to now is 30.6 secs total energy = -613.77014471 Ry Harris-Foulkes estimate = -613.85458846 Ry estimated scf accuracy < 0.22617351 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 33.8 secs total energy = -613.74658752 Ry Harris-Foulkes estimate = -613.77947532 Ry estimated scf accuracy < 0.06884983 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-05, avg # of iterations = 3.6 total cpu time spent up to now is 39.2 secs total energy = -613.78415216 Ry Harris-Foulkes estimate = -613.79404799 Ry estimated scf accuracy < 0.01941338 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 5.0 total cpu time spent up to now is 43.9 secs total energy = -613.78692052 Ry Harris-Foulkes estimate = -613.78719378 Ry estimated scf accuracy < 0.00046476 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 7.8 total cpu time spent up to now is 52.0 secs total energy = -613.78848022 Ry Harris-Foulkes estimate = -613.78891052 Ry estimated scf accuracy < 0.00161824 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 3.0 total cpu time spent up to now is 55.7 secs total energy = -613.78819094 Ry Harris-Foulkes estimate = -613.78851726 Ry estimated scf accuracy < 0.00072024 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 3.6 total cpu time spent up to now is 60.9 secs total energy = -613.78846448 Ry Harris-Foulkes estimate = -613.78846868 Ry estimated scf accuracy < 0.00004382 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-08, avg # of iterations = 1.1 total cpu time spent up to now is 64.2 secs total energy = -613.78844954 Ry Harris-Foulkes estimate = -613.78846540 Ry estimated scf accuracy < 0.00003428 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 3.6 total cpu time spent up to now is 68.7 secs total energy = -613.78845641 Ry Harris-Foulkes estimate = -613.78845662 Ry estimated scf accuracy < 0.00000062 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 4.6 total cpu time spent up to now is 74.0 secs total energy = -613.78845736 Ry Harris-Foulkes estimate = -613.78845734 Ry estimated scf accuracy < 0.00000019 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 2.4 total cpu time spent up to now is 77.6 secs total energy = -613.78845727 Ry Harris-Foulkes estimate = -613.78845737 Ry estimated scf accuracy < 0.00000025 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 81.5 secs total energy = -613.78845727 Ry Harris-Foulkes estimate = -613.78845729 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-11, avg # of iterations = 3.6 total cpu time spent up to now is 86.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12539 PWs) bands (ev): -46.8181 -46.8181 -46.5832 -46.5832 -24.5154 -24.5154 -24.4486 -24.4486 -20.2862 -20.2862 -20.2649 -20.2649 -18.8715 -18.8715 -18.7101 -18.7101 -18.6665 -18.6665 -18.6048 -18.6048 -18.4328 -18.4328 -18.4178 -18.4178 -15.9170 -15.9170 -15.9069 -15.9069 -15.9031 -15.9031 -15.8925 -15.8925 -13.5990 -13.5990 -13.4659 -13.4659 -8.3052 -8.3052 -8.1459 -8.1459 -8.0762 -8.0762 -8.0044 -8.0044 -7.9039 -7.9039 -7.8537 -7.8537 -5.0167 -5.0167 -4.6888 -4.6888 -2.7710 -2.7710 -2.5498 -2.5498 -2.5355 -2.5355 -2.5275 -2.5275 -2.5135 -2.5135 -2.4591 -2.4591 0.0470 0.0470 0.0514 0.0514 0.1429 0.1429 0.1553 0.1553 0.9477 0.9477 1.3055 1.3055 1.3177 1.3177 1.4343 1.4343 1.5754 1.5754 1.5899 1.5899 2.9874 2.9874 3.0734 3.0734 3.4820 3.4820 3.4984 3.4984 3.8426 3.8426 3.8622 3.8622 8.4378 8.4378 10.2664 10.2664 11.2623 11.2623 11.2795 11.2795 11.4686 11.4686 11.8332 11.8332 11.8360 11.8360 12.0048 12.0048 12.3630 12.3631 12.9749 12.9942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2589 ( 12576 PWs) bands (ev): -46.8181 -46.8181 -46.5832 -46.5832 -24.5150 -24.5150 -24.4486 -24.4486 -20.2971 -20.2971 -20.2569 -20.2569 -18.8716 -18.8716 -18.7101 -18.7101 -18.6660 -18.6660 -18.6054 -18.6054 -18.4330 -18.4330 -18.4179 -18.4179 -15.9158 -15.9158 -15.9080 -15.9080 -15.9019 -15.9019 -15.8937 -15.8937 -13.5833 -13.5833 -13.4529 -13.4529 -8.3213 -8.3213 -8.1662 -8.1662 -8.0765 -8.0765 -8.0593 -8.0593 -7.9085 -7.9085 -7.9048 -7.9048 -4.9467 -4.9467 -4.6976 -4.6976 -2.5974 -2.5974 -2.5797 -2.5797 -2.5738 -2.5738 -2.4757 -2.4757 -2.4641 -2.4641 -2.3552 -2.3552 0.0736 0.0736 0.0810 0.0810 0.1249 0.1249 0.1344 0.1344 0.8984 0.8984 1.1251 1.1251 1.3354 1.3354 1.3486 1.3486 1.5537 1.5537 1.5679 1.5679 2.9904 2.9904 3.0704 3.0704 3.4203 3.4203 3.4374 3.4374 3.8559 3.8559 3.8747 3.8747 8.9146 8.9146 9.7276 9.7276 11.3307 11.3307 11.3483 11.3483 11.4106 11.4106 11.7212 11.7212 11.7269 11.7269 11.7293 11.7293 12.7471 12.7471 12.7640 12.7641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12626 PWs) bands (ev): -46.8181 -46.8181 -46.5832 -46.5832 -24.5059 -24.5059 -24.4560 -24.4560 -20.2818 -20.2818 -20.2692 -20.2692 -18.8709 -18.8709 -18.7077 -18.7077 -18.6706 -18.6706 -18.6050 -18.6050 -18.4334 -18.4334 -18.4176 -18.4176 -15.9279 -15.9279 -15.9179 -15.9179 -15.9030 -15.9030 -15.8986 -15.8986 -13.5814 -13.5814 -13.4831 -13.4831 -8.2824 -8.2824 -8.1778 -8.1778 -8.0382 -8.0382 -7.9863 -7.9863 -7.8930 -7.8930 -7.8598 -7.8598 -4.8393 -4.8393 -4.6121 -4.6121 -2.7450 -2.7450 -2.6845 -2.6845 -2.5499 -2.5499 -2.5365 -2.5365 -2.4602 -2.4602 -2.4097 -2.4097 -0.0472 -0.0472 0.0678 0.0678 0.0781 0.0781 0.1499 0.1499 1.0090 1.0090 1.1027 1.1027 1.2197 1.2197 1.3930 1.3930 1.4464 1.4464 1.5838 1.5838 2.8680 2.8680 2.9354 2.9354 3.4724 3.4724 3.4870 3.4870 3.7893 3.7893 3.8928 3.8928 9.0499 9.0499 10.5756 10.5756 10.8643 10.8643 11.4572 11.4572 11.5987 11.5987 11.9317 11.9317 12.0447 12.0447 12.2841 12.2841 12.4769 12.4769 12.7853 12.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2589 ( 12599 PWs) bands (ev): -46.8181 -46.8181 -46.5832 -46.5832 -24.5056 -24.5056 -24.4559 -24.4559 -20.2905 -20.2905 -20.2635 -20.2635 -18.8708 -18.8708 -18.7076 -18.7076 -18.6698 -18.6698 -18.6056 -18.6056 -18.4337 -18.4337 -18.4176 -18.4176 -15.9266 -15.9266 -15.9176 -15.9176 -15.9035 -15.9035 -15.8997 -15.8997 -13.5666 -13.5666 -13.4690 -13.4690 -8.3018 -8.3018 -8.2015 -8.2015 -8.0652 -8.0652 -8.0153 -8.0153 -7.9132 -7.9132 -7.8867 -7.8867 -4.7782 -4.7782 -4.6036 -4.6036 -2.7186 -2.7186 -2.5689 -2.5689 -2.5276 -2.5276 -2.4814 -2.4814 -2.4702 -2.4702 -2.3125 -2.3125 -0.0266 -0.0266 0.0283 0.0283 0.0872 0.0872 0.1491 0.1491 0.9290 0.9290 0.9744 0.9744 1.2481 1.2481 1.3089 1.3089 1.4222 1.4222 1.5563 1.5563 2.8726 2.8726 2.9404 2.9404 3.4165 3.4165 3.4775 3.4775 3.8087 3.8087 3.8478 3.8478 9.4377 9.4377 10.1351 10.1351 10.9016 10.9016 11.3213 11.3213 11.4458 11.4458 11.9842 11.9842 12.1123 12.1123 12.1311 12.1311 12.4751 12.4751 13.1036 13.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12610 PWs) bands (ev): -46.8181 -46.8181 -46.5832 -46.5832 -24.4912 -24.4912 -24.4687 -24.4687 -20.2760 -20.2760 -20.2751 -20.2751 -18.8703 -18.8703 -18.7053 -18.7053 -18.6743 -18.6743 -18.6050 -18.6050 -18.4339 -18.4339 -18.4173 -18.4173 -15.9509 -15.9509 -15.9203 -15.9203 -15.9036 -15.9036 -15.9007 -15.9007 -13.5530 -13.5530 -13.5111 -13.5111 -8.2507 -8.2507 -8.2076 -8.2076 -8.0198 -8.0198 -7.9486 -7.9486 -7.8988 -7.8988 -7.8576 -7.8576 -4.6210 -4.6210 -4.5618 -4.5618 -2.8769 -2.8769 -2.5919 -2.5919 -2.5373 -2.5373 -2.5361 -2.5361 -2.4621 -2.4621 -2.4115 -2.4115 -0.1301 -0.1301 -0.0221 -0.0221 0.1198 0.1198 0.1429 0.1429 0.8265 0.8265 1.0683 1.0683 1.1253 1.1253 1.3520 1.3520 1.3762 1.3762 1.5727 1.5727 2.7635 2.7635 2.8064 2.8064 3.4594 3.4594 3.4906 3.4906 3.7253 3.7253 3.9255 3.9255 10.1898 10.1898 10.2567 10.2567 10.9717 10.9717 11.3473 11.3473 11.8558 11.8558 12.0448 12.0448 12.0802 12.0802 12.1965 12.1965 12.5080 12.5080 12.5605 12.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2589 ( 12616 PWs) bands (ev): -46.8181 -46.8181 -46.5832 -46.5832 -24.4909 -24.4909 -24.4685 -24.4685 -20.2812 -20.2812 -20.2730 -20.2730 -18.8702 -18.8702 -18.7052 -18.7052 -18.6732 -18.6732 -18.6059 -18.6059 -18.4343 -18.4343 -18.4173 -18.4173 -15.9474 -15.9474 -15.9205 -15.9205 -15.9060 -15.9060 -15.9015 -15.9015 -13.5391 -13.5391 -13.4958 -13.4958 -8.2727 -8.2727 -8.2360 -8.2360 -8.0575 -8.0575 -7.9756 -7.9756 -7.9110 -7.9110 -7.8753 -7.8753 -4.5695 -4.5695 -4.5326 -4.5326 -2.8339 -2.8339 -2.6172 -2.6172 -2.5080 -2.5080 -2.4393 -2.4393 -2.3832 -2.3832 -2.3355 -2.3355 -0.1404 -0.1404 -0.0622 -0.0622 0.1169 0.1169 0.1524 0.1524 0.7744 0.7744 0.9534 0.9534 1.1595 1.1595 1.2626 1.2626 1.3433 1.3433 1.5373 1.5373 2.7788 2.7788 2.8056 2.8056 3.4711 3.4711 3.5262 3.5262 3.6572 3.6572 3.8665 3.8665 10.2942 10.2942 10.5061 10.5061 10.6432 10.6432 11.0897 11.0897 11.7398 11.7398 11.7907 11.7907 12.3898 12.3898 12.5838 12.5838 12.6125 12.6125 12.9764 12.9764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12590 PWs) bands (ev): -46.8181 -46.8181 -46.5832 -46.5832 -24.4911 -24.4911 -24.4687 -24.4687 -20.2772 -20.2772 -20.2739 -20.2739 -18.8701 -18.8701 -18.7049 -18.7049 -18.6746 -18.6746 -18.6050 -18.6050 -18.4338 -18.4338 -18.4173 -18.4173 -15.9575 -15.9575 -15.9137 -15.9137 -15.9054 -15.9054 -15.8990 -15.8990 -13.5537 -13.5537 -13.5104 -13.5104 -8.2509 -8.2509 -8.2062 -8.2062 -8.0231 -8.0231 -7.9474 -7.9474 -7.8994 -7.8994 -7.8555 -7.8555 -4.6354 -4.6354 -4.5482 -4.5482 -2.8748 -2.8748 -2.6161 -2.6161 -2.5842 -2.5842 -2.4825 -2.4825 -2.4522 -2.4522 -2.4084 -2.4084 -0.0810 -0.0810 -0.0479 -0.0479 0.0836 0.0836 0.1503 0.1503 0.8326 0.8326 1.0879 1.0879 1.1142 1.1142 1.3979 1.3979 1.4401 1.4401 1.4715 1.4715 2.7553 2.7553 2.7894 2.7894 3.4019 3.4019 3.5670 3.5670 3.7192 3.7192 3.9162 3.9162 9.9488 9.9488 10.6230 10.6230 10.9974 10.9974 11.2786 11.2786 11.8453 11.8453 12.0400 12.0400 12.1487 12.1487 12.1935 12.1935 12.2511 12.2511 12.7348 12.7348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2589 ( 12606 PWs) bands (ev): -46.8181 -46.8181 -46.5832 -46.5832 -24.4909 -24.4909 -24.4686 -24.4686 -20.2825 -20.2825 -20.2717 -20.2717 -18.8700 -18.8700 -18.7049 -18.7049 -18.6736 -18.6736 -18.6059 -18.6059 -18.4343 -18.4343 -18.4173 -18.4173 -15.9536 -15.9536 -15.9146 -15.9146 -15.9083 -15.9083 -15.8990 -15.8990 -13.5392 -13.5392 -13.4957 -13.4957 -8.2739 -8.2739 -8.2332 -8.2332 -8.0617 -8.0617 -7.9696 -7.9696 -7.9189 -7.9189 -7.8702 -7.8702 -4.5832 -4.5832 -4.5188 -4.5188 -2.8489 -2.8489 -2.6165 -2.6165 -2.4918 -2.4918 -2.4513 -2.4513 -2.3883 -2.3883 -2.3254 -2.3254 -0.0951 -0.0951 -0.0736 -0.0736 0.0847 0.0847 0.1459 0.1459 0.8467 0.8467 0.9513 0.9513 1.0412 1.0412 1.3236 1.3236 1.4312 1.4312 1.4608 1.4608 2.7704 2.7704 2.7962 2.7962 3.4443 3.4443 3.5427 3.5427 3.6772 3.6772 3.8526 3.8526 10.1726 10.1726 10.6024 10.6024 10.6681 10.6681 11.1196 11.1196 11.9364 11.9364 11.9655 11.9655 12.1984 12.1984 12.3692 12.3692 12.5852 12.5852 12.9665 12.9666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2589 ( 12599 PWs) bands (ev): -46.8181 -46.8181 -46.5832 -46.5832 -24.5056 -24.5056 -24.4559 -24.4559 -20.2912 -20.2912 -20.2629 -20.2629 -18.8708 -18.8708 -18.7076 -18.7076 -18.6699 -18.6699 -18.6056 -18.6056 -18.4337 -18.4337 -18.4176 -18.4176 -15.9266 -15.9266 -15.9178 -15.9178 -15.9036 -15.9036 -15.8993 -15.8993 -13.5663 -13.5663 -13.4693 -13.4693 -8.3021 -8.3021 -8.2020 -8.2020 -8.0599 -8.0599 -8.0214 -8.0214 -7.9075 -7.9075 -7.8908 -7.8908 -4.7756 -4.7756 -4.6059 -4.6059 -2.7102 -2.7102 -2.5688 -2.5688 -2.5587 -2.5587 -2.4917 -2.4917 -2.4357 -2.4357 -2.3152 -2.3152 -0.0375 -0.0375 0.0391 0.0391 0.1107 0.1107 0.1241 0.1241 0.8919 0.8919 1.0504 1.0504 1.2537 1.2537 1.2600 1.2600 1.4294 1.4294 1.5539 1.5539 2.8813 2.8813 2.9345 2.9345 3.4251 3.4251 3.4838 3.4838 3.7536 3.7536 3.8862 3.8862 9.4636 9.4636 10.0845 10.0845 10.8278 10.8278 11.3180 11.3180 11.7249 11.7249 11.9018 11.9018 11.9457 11.9457 12.1750 12.1750 12.7466 12.7466 12.8512 12.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6339 ev ! total energy = -613.78845729 Ry Harris-Foulkes estimate = -613.78845729 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -334.38195646 Ry hartree contribution = 210.57710046 Ry xc contribution = -123.86477283 Ry ewald contribution = -366.11882846 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file KNaSO4.save init_run : 2.00s CPU 2.13s WALL ( 1 calls) electrons : 78.93s CPU 79.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.29s CPU 1.35s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 67.76s CPU 68.34s WALL ( 16 calls) sum_band : 9.46s CPU 9.56s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.11s WALL ( 17 calls) newd : 1.48s CPU 1.51s WALL ( 17 calls) mix_rho : 0.10s CPU 0.10s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 297 calls) cegterg : 66.14s CPU 66.66s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.08s WALL ( 144 calls) addusdens : 0.94s CPU 0.95s WALL ( 16 calls) Called by *egterg: h_psi : 37.76s CPU 38.28s WALL ( 716 calls) s_psi : 2.81s CPU 2.78s WALL ( 716 calls) g_psi : 0.05s CPU 0.06s WALL ( 563 calls) cdiaghg : 18.62s CPU 18.66s WALL ( 707 calls) cegterg:over : 3.34s CPU 3.30s WALL ( 563 calls) cegterg:upda : 2.17s CPU 2.20s WALL ( 563 calls) cegterg:last : 0.74s CPU 0.74s WALL ( 144 calls) cdiaghg:chol : 0.90s CPU 0.90s WALL ( 707 calls) cdiaghg:inve : 0.63s CPU 0.65s WALL ( 707 calls) cdiaghg:para : 1.24s CPU 1.33s WALL ( 1414 calls) Called by h_psi: h_psi:vloc : 31.25s CPU 31.81s WALL ( 716 calls) h_psi:vnl : 6.36s CPU 6.37s WALL ( 716 calls) add_vuspsi : 3.24s CPU 3.33s WALL ( 716 calls) General routines calbec : 4.30s CPU 4.15s WALL ( 860 calls) fft : 0.25s CPU 0.29s WALL ( 511 calls) ffts : 0.05s CPU 0.04s WALL ( 132 calls) fftw : 35.32s CPU 36.02s WALL ( 216892 calls) interpolate : 0.12s CPU 0.12s WALL ( 132 calls) Parallel routines fft_scatter : 22.77s CPU 23.20s WALL ( 217535 calls) PWSCF : 1m25.69s CPU 1m29.45s WALL This run was terminated on: 6:54:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=