Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:26 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 38 31 8 2100 1576 222 Max 39 32 9 2105 1598 231 Sum 2773 2299 637 151377 113985 16203 bravais-lattice index = 14 lattice parameter (alat) = 11.1607 a.u. unit-cell volume = 1539.4869 (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)= 11.160722 celldm(2)= 1.000000 celldm(3)= 1.278700 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 1.278700 ) 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 0.782044 ) 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 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 PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O( 1.00) Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 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 0.2606815), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2606815), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2606815), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2606815), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2606815), 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: 151377 G-vectors FFT dimensions: ( 64, 64, 81) Smooth grid: 113985 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 414, 116) NL pseudopotentials 0.81 Mb ( 207, 256) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2103) G-vector shells 0.01 Mb ( 1048) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.93 Mb ( 414, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.91 Mb ( 256, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.93705, renormalised to 96.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 18.3 secs total energy = -572.72384304 Ry Harris-Foulkes estimate = -575.63434712 Ry estimated scf accuracy < 3.82760941 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 3.0 total cpu time spent up to now is 26.8 secs total energy = -573.71329697 Ry Harris-Foulkes estimate = -576.11611441 Ry estimated scf accuracy < 5.14654532 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 3.1 total cpu time spent up to now is 33.0 secs total energy = -574.35201615 Ry Harris-Foulkes estimate = -574.42750001 Ry estimated scf accuracy < 0.23809574 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 5.7 total cpu time spent up to now is 42.9 secs total energy = -574.72703635 Ry Harris-Foulkes estimate = -574.74249522 Ry estimated scf accuracy < 0.09464368 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-05, avg # of iterations = 1.1 total cpu time spent up to now is 48.1 secs total energy = -574.71432387 Ry Harris-Foulkes estimate = -574.72906129 Ry estimated scf accuracy < 0.05711751 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-05, avg # of iterations = 2.0 total cpu time spent up to now is 54.2 secs total energy = -574.71797667 Ry Harris-Foulkes estimate = -574.71905056 Ry estimated scf accuracy < 0.01237796 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 9.4 total cpu time spent up to now is 63.5 secs total energy = -574.71635589 Ry Harris-Foulkes estimate = -574.71834900 Ry estimated scf accuracy < 0.00847321 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 2.0 total cpu time spent up to now is 69.1 secs total energy = -574.71555693 Ry Harris-Foulkes estimate = -574.71667661 Ry estimated scf accuracy < 0.00316800 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 5.7 total cpu time spent up to now is 78.6 secs total energy = -574.71633625 Ry Harris-Foulkes estimate = -574.71634432 Ry estimated scf accuracy < 0.00002979 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-08, avg # of iterations = 4.0 total cpu time spent up to now is 88.1 secs total energy = -574.71634851 Ry Harris-Foulkes estimate = -574.71634868 Ry estimated scf accuracy < 0.00001418 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 93.5 secs total energy = -574.71634241 Ry Harris-Foulkes estimate = -574.71634903 Ry estimated scf accuracy < 0.00001481 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 100.4 secs total energy = -574.71634483 Ry Harris-Foulkes estimate = -574.71634486 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 4.6 total cpu time spent up to now is 108.7 secs total energy = -574.71634504 Ry Harris-Foulkes estimate = -574.71634507 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 114.3 secs total energy = -574.71634503 Ry Harris-Foulkes estimate = -574.71634505 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 121.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14383 PWs) bands (ev): -45.8952 -45.8952 -24.4161 -24.4161 -24.4029 -24.4029 -24.3908 -24.3908 -18.2618 -18.2618 -18.2599 -18.2599 -17.9453 -17.9453 -17.7835 -17.7835 -17.7557 -17.7557 -14.5347 -14.5347 -14.4929 -14.4929 -14.4619 -14.4619 -14.4370 -14.4370 -14.4331 -14.4331 -14.4233 -14.4233 -8.1541 -8.1541 -8.1284 -8.1284 -8.0713 -8.0713 -7.9022 -7.9022 -7.8882 -7.8882 -7.8746 -7.8746 -7.8633 -7.8633 -7.8160 -7.8160 -7.7913 -7.7913 -5.7892 -5.7892 -5.5389 -5.5389 -2.0866 -2.0866 -2.0483 -2.0483 -1.9437 -1.9437 -1.9022 -1.9022 -1.8982 -1.8982 -1.8827 -1.8827 1.0593 1.0593 1.0624 1.0624 1.0697 1.0697 1.2195 1.2195 1.2235 1.2235 1.4800 1.4800 1.5030 1.5030 1.7178 1.7178 1.8868 1.8868 1.9080 1.9080 2.7631 2.7631 2.7894 2.7894 2.8029 2.8029 2.8092 2.8092 2.8231 2.8231 2.8594 2.8594 7.2023 7.2023 8.6473 8.6473 10.1340 10.1340 10.2694 10.2694 10.3696 10.3696 11.1044 11.1044 11.2075 11.2075 11.2474 11.2474 11.4062 11.4062 11.4377 11.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2607 ( 14287 PWs) bands (ev): -45.8951 -45.8951 -24.4136 -24.4136 -24.4062 -24.4062 -24.3899 -24.3899 -18.2827 -18.2827 -18.2416 -18.2416 -17.9461 -17.9461 -17.7834 -17.7834 -17.7570 -17.7570 -14.5184 -14.5184 -14.4959 -14.4959 -14.4535 -14.4535 -14.4385 -14.4385 -14.4316 -14.4316 -14.4264 -14.4264 -8.1852 -8.1852 -8.1297 -8.1297 -8.0698 -8.0698 -7.9412 -7.9412 -7.9044 -7.9044 -7.8777 -7.8777 -7.8600 -7.8600 -7.8125 -7.8125 -7.7903 -7.7903 -5.7250 -5.7250 -5.5846 -5.5846 -2.1060 -2.1060 -1.9856 -1.9856 -1.9807 -1.9807 -1.8482 -1.8482 -1.8124 -1.8124 -1.7883 -1.7883 1.0639 1.0639 1.0707 1.0707 1.0861 1.0861 1.2149 1.2149 1.2155 1.2155 1.4359 1.4359 1.5233 1.5233 1.5452 1.5452 1.8681 1.8681 1.8894 1.8894 2.6529 2.6529 2.6672 2.6672 2.7673 2.7673 2.8546 2.8546 2.8988 2.8988 2.9112 2.9112 7.6548 7.6548 8.3702 8.3702 10.2119 10.2119 10.4260 10.4260 10.5219 10.5219 10.6821 10.6821 10.9391 10.9391 11.0411 11.0412 11.1773 11.1773 11.5386 11.5388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 14269 PWs) bands (ev): -45.8951 -45.8951 -24.4130 -24.4130 -24.4035 -24.4035 -24.3918 -24.3918 -18.2685 -18.2685 -18.2491 -18.2491 -17.9445 -17.9445 -17.7783 -17.7783 -17.7636 -17.7636 -14.5329 -14.5329 -14.5074 -14.5074 -14.4685 -14.4685 -14.4485 -14.4485 -14.4438 -14.4438 -14.4280 -14.4280 -8.1401 -8.1401 -8.1138 -8.1138 -8.0761 -8.0761 -7.8927 -7.8927 -7.8701 -7.8701 -7.8584 -7.8584 -7.8435 -7.8435 -7.7987 -7.7987 -7.7924 -7.7924 -5.6471 -5.6471 -5.4932 -5.4932 -2.2096 -2.2096 -2.0608 -2.0608 -1.9760 -1.9760 -1.9203 -1.9203 -1.8622 -1.8622 -1.8025 -1.8025 0.9206 0.9206 1.0459 1.0459 1.0724 1.0724 1.2674 1.2674 1.3146 1.3146 1.3659 1.3659 1.4623 1.4623 1.5846 1.5846 1.6864 1.6864 1.8432 1.8432 2.5962 2.5962 2.6659 2.6659 2.6795 2.6795 2.7731 2.7731 2.7946 2.7946 2.8943 2.8943 7.7956 7.7956 8.8953 8.8953 10.3066 10.3066 10.6043 10.6043 10.6476 10.6476 11.1329 11.1329 11.3198 11.3198 11.4503 11.4503 11.5034 11.5034 11.5988 11.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2607 ( 14270 PWs) bands (ev): -45.8951 -45.8951 -24.4112 -24.4112 -24.4058 -24.4058 -24.3913 -24.3913 -18.2742 -18.2742 -18.2474 -18.2474 -17.9448 -17.9448 -17.7781 -17.7781 -17.7641 -17.7641 -14.5256 -14.5256 -14.5067 -14.5067 -14.4652 -14.4652 -14.4477 -14.4477 -14.4434 -14.4434 -14.4222 -14.4222 -8.1653 -8.1653 -8.1244 -8.1244 -8.0741 -8.0741 -7.9220 -7.9220 -7.8780 -7.8780 -7.8680 -7.8680 -7.8458 -7.8458 -7.7989 -7.7989 -7.7892 -7.7892 -5.6086 -5.6086 -5.5126 -5.5126 -2.1709 -2.1709 -2.0575 -2.0575 -1.9841 -1.9841 -1.8703 -1.8703 -1.7945 -1.7945 -1.7176 -1.7176 0.9168 0.9168 1.0238 1.0238 1.1058 1.1058 1.2101 1.2101 1.2435 1.2435 1.3540 1.3540 1.4729 1.4729 1.5239 1.5239 1.6775 1.6775 1.8270 1.8270 2.6190 2.6190 2.6425 2.6425 2.6561 2.6561 2.7040 2.7040 2.8022 2.8022 2.9090 2.9090 8.1653 8.1653 8.6992 8.6992 10.3791 10.3791 10.5807 10.5807 10.7686 10.7686 10.9250 10.9250 11.0759 11.0759 11.2153 11.2153 11.3053 11.3053 11.5453 11.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 14236 PWs) bands (ev): -45.8951 -45.8951 -24.4083 -24.4083 -24.4056 -24.4056 -24.3931 -24.3931 -18.2764 -18.2764 -18.2355 -18.2355 -17.9469 -17.9469 -17.7830 -17.7830 -17.7600 -17.7600 -14.5414 -14.5414 -14.5216 -14.5216 -14.4671 -14.4671 -14.4614 -14.4614 -14.4462 -14.4462 -14.4373 -14.4373 -8.1260 -8.1260 -8.1048 -8.1048 -8.0750 -8.0750 -7.8840 -7.8840 -7.8587 -7.8587 -7.8383 -7.8383 -7.8199 -7.8199 -7.7978 -7.7978 -7.7757 -7.7757 -5.4737 -5.4737 -5.4710 -5.4710 -2.3530 -2.3530 -2.0805 -2.0805 -1.9458 -1.9458 -1.9044 -1.9044 -1.8192 -1.8192 -1.7928 -1.7928 0.8257 0.8257 0.9948 0.9948 1.0701 1.0701 1.1049 1.1049 1.3352 1.3352 1.3448 1.3448 1.3957 1.3957 1.5655 1.5655 1.5989 1.5989 1.7712 1.7712 2.4534 2.4534 2.5493 2.5493 2.5634 2.5634 2.7304 2.7304 2.7866 2.7866 2.9165 2.9165 8.6462 8.6462 8.8805 8.8805 10.5152 10.5152 10.8801 10.8801 10.9593 10.9593 11.2618 11.2618 11.5291 11.5291 11.5295 11.5295 11.6933 11.6933 11.7883 11.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2607 ( 14214 PWs) bands (ev): -45.8951 -45.8951 -24.4084 -24.4084 -24.4052 -24.4052 -24.3932 -24.3932 -18.2722 -18.2722 -18.2450 -18.2450 -17.9466 -17.9466 -17.7829 -17.7829 -17.7596 -17.7596 -14.5526 -14.5526 -14.5084 -14.5084 -14.4703 -14.4703 -14.4496 -14.4496 -14.4424 -14.4424 -14.4336 -14.4336 -8.1418 -8.1418 -8.1272 -8.1272 -8.0748 -8.0748 -7.8998 -7.8998 -7.8825 -7.8825 -7.8318 -7.8318 -7.8217 -7.8217 -7.8043 -7.8043 -7.7756 -7.7756 -5.4713 -5.4713 -5.4530 -5.4530 -2.2969 -2.2969 -2.1065 -2.1065 -1.9335 -1.9335 -1.8692 -1.8692 -1.7425 -1.7425 -1.7164 -1.7164 0.8228 0.8228 0.9270 0.9270 1.0267 1.0267 1.1233 1.1233 1.2622 1.2622 1.3408 1.3408 1.4739 1.4739 1.4842 1.4842 1.5648 1.5648 1.7738 1.7738 2.4681 2.4681 2.5486 2.5486 2.5906 2.5906 2.7368 2.7368 2.7594 2.7594 2.8530 2.8530 8.8085 8.8085 8.9438 8.9438 10.3150 10.3150 10.8411 10.8411 10.9543 10.9543 11.2008 11.2008 11.3977 11.3977 11.5358 11.5359 11.5599 11.5599 11.7608 11.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 14233 PWs) bands (ev): -45.8951 -45.8951 -24.4088 -24.4088 -24.4050 -24.4050 -24.3932 -24.3932 -18.2669 -18.2669 -18.2467 -18.2467 -17.9450 -17.9450 -17.7776 -17.7776 -17.7656 -17.7656 -14.5509 -14.5509 -14.5102 -14.5102 -14.4809 -14.4809 -14.4583 -14.4583 -14.4405 -14.4405 -14.4342 -14.4342 -8.1236 -8.1236 -8.1095 -8.1095 -8.0721 -8.0721 -7.8837 -7.8837 -7.8628 -7.8628 -7.8346 -7.8346 -7.8192 -7.8192 -7.7973 -7.7973 -7.7774 -7.7774 -5.4944 -5.4944 -5.4496 -5.4496 -2.3654 -2.3654 -2.0463 -2.0463 -1.9942 -1.9942 -1.8820 -1.8820 -1.8268 -1.8268 -1.7842 -1.7842 0.8492 0.8492 0.9464 0.9464 1.0128 1.0128 1.2113 1.2113 1.3208 1.3208 1.3734 1.3734 1.3960 1.3960 1.5892 1.5892 1.6262 1.6262 1.7160 1.7160 2.4472 2.4472 2.4913 2.4913 2.5842 2.5842 2.7409 2.7409 2.8171 2.8171 2.8760 2.8760 8.5572 8.5572 9.0459 9.0459 10.4926 10.4926 10.8857 10.8857 11.0471 11.0471 11.1422 11.1422 11.3309 11.3309 11.6165 11.6165 11.6989 11.6989 11.8288 11.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2607 ( 14250 PWs) bands (ev): -45.8951 -45.8951 -24.4083 -24.4083 -24.4054 -24.4054 -24.3932 -24.3932 -18.2646 -18.2646 -18.2537 -18.2537 -17.9450 -17.9450 -17.7776 -17.7776 -17.7655 -17.7655 -14.5542 -14.5542 -14.5047 -14.5047 -14.4791 -14.4791 -14.4533 -14.4533 -14.4365 -14.4365 -14.4290 -14.4290 -8.1442 -8.1442 -8.1266 -8.1266 -8.0730 -8.0730 -7.9005 -7.9005 -7.8812 -7.8812 -7.8346 -7.8346 -7.8203 -7.8203 -7.8013 -7.8013 -7.7778 -7.7778 -5.4775 -5.4775 -5.4460 -5.4460 -2.3133 -2.3133 -2.0811 -2.0811 -1.9660 -1.9660 -1.8523 -1.8523 -1.7498 -1.7498 -1.7075 -1.7075 0.8754 0.8754 0.9003 0.9003 0.9799 0.9799 1.1286 1.1286 1.2973 1.2973 1.3571 1.3571 1.4315 1.4315 1.5395 1.5395 1.6245 1.6245 1.6934 1.6934 2.4779 2.4779 2.5132 2.5132 2.6231 2.6231 2.7233 2.7233 2.7580 2.7580 2.8248 2.8248 8.7729 8.7729 9.0230 9.0230 10.3568 10.3568 10.8898 10.8898 10.9390 10.9390 11.1741 11.1741 11.3098 11.3098 11.4361 11.4361 11.6817 11.6817 11.7741 11.7742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.2607 ( 14270 PWs) bands (ev): -45.8951 -45.8951 -24.4115 -24.4115 -24.4053 -24.4053 -24.3914 -24.3914 -18.2676 -18.2676 -18.2545 -18.2545 -17.9446 -17.9446 -17.7783 -17.7783 -17.7637 -17.7637 -14.5319 -14.5319 -14.5015 -14.5015 -14.4690 -14.4690 -14.4444 -14.4444 -14.4411 -14.4411 -14.4229 -14.4229 -8.1646 -8.1646 -8.1251 -8.1251 -8.0744 -8.0744 -7.9209 -7.9209 -7.8794 -7.8794 -7.8730 -7.8730 -7.8444 -7.8444 -7.7967 -7.7967 -7.7873 -7.7873 -5.6045 -5.6045 -5.5169 -5.5169 -2.1985 -2.1985 -2.0241 -2.0241 -1.9585 -1.9585 -1.8837 -1.8837 -1.8156 -1.8156 -1.7132 -1.7132 0.9663 0.9663 1.0080 1.0080 1.0635 1.0635 1.1791 1.1791 1.2723 1.2723 1.3180 1.3180 1.4974 1.4974 1.5429 1.5429 1.6758 1.6758 1.8378 1.8378 2.5790 2.5790 2.5907 2.5907 2.6807 2.6807 2.7761 2.7761 2.8438 2.8438 2.8564 2.8564 8.1478 8.1478 8.7230 8.7230 10.4191 10.4191 10.6078 10.6078 10.6543 10.6543 10.9318 10.9318 11.0088 11.0088 11.2162 11.2162 11.3719 11.3719 11.6748 11.6748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.6338 ev ! total energy = -574.71634504 Ry Harris-Foulkes estimate = -574.71634504 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.89124277 Ry hartree contribution = 174.30080056 Ry xc contribution = -121.98267040 Ry ewald contribution = -366.14323245 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file K3NaxSeO4x2.save init_run : 2.75s CPU 2.85s WALL ( 1 calls) electrons : 110.18s CPU 111.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.32s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 95.12s CPU 95.86s WALL ( 15 calls) sum_band : 13.66s CPU 13.79s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.13s CPU 0.13s WALL ( 16 calls) newd : 1.05s CPU 1.07s WALL ( 16 calls) mix_rho : 0.17s CPU 0.18s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 279 calls) cegterg : 93.65s CPU 94.31s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.70s WALL ( 135 calls) addusdens : 0.65s CPU 0.65s WALL ( 15 calls) Called by *egterg: h_psi : 59.26s CPU 59.88s WALL ( 631 calls) s_psi : 6.09s CPU 6.09s WALL ( 631 calls) g_psi : 0.06s CPU 0.06s WALL ( 487 calls) cdiaghg : 21.64s CPU 21.66s WALL ( 622 calls) cegterg:over : 3.41s CPU 3.35s WALL ( 487 calls) cegterg:upda : 2.06s CPU 2.10s WALL ( 487 calls) cegterg:last : 0.81s CPU 0.81s WALL ( 135 calls) cdiaghg:chol : 0.73s CPU 0.82s WALL ( 622 calls) cdiaghg:inve : 0.72s CPU 0.65s WALL ( 622 calls) cdiaghg:para : 1.50s CPU 1.43s WALL ( 1244 calls) Called by h_psi: h_psi:vloc : 53.92s CPU 54.51s WALL ( 631 calls) h_psi:vnl : 5.22s CPU 5.27s WALL ( 631 calls) add_vuspsi : 2.44s CPU 2.48s WALL ( 631 calls) General routines calbec : 3.82s CPU 3.80s WALL ( 766 calls) fft : 0.43s CPU 0.45s WALL ( 480 calls) ffts : 0.08s CPU 0.09s WALL ( 124 calls) fftw : 62.76s CPU 63.28s WALL ( 193000 calls) interpolate : 0.18s CPU 0.18s WALL ( 124 calls) Parallel routines fft_scatter : 40.43s CPU 41.01s WALL ( 193604 calls) PWSCF : 1m58.86s CPU 2m 6.46s WALL This run was terminated on: 5:45:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=