Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:20:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 52 43 11 4040 3025 415 Max 53 44 12 4047 3052 426 Sum 3761 3125 829 291205 219045 30163 bravais-lattice index = 14 lattice parameter (alat) = 12.0810 a.u. unit-cell volume = 2955.8279 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 12.081018 celldm(2)= 1.000000 celldm(3)= 1.676365 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 1.676365 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.596529 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Na 9.00 22.98980 Na( 1.00) Cl 7.00 35.45300 Cl( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8381824 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8381824 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8381824 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8381824 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1988430), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.1988430), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.1988430), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 291205 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 219045 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 770, 134) NL pseudopotentials 2.96 Mb ( 385, 504) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4046) G-vector shells 0.02 Mb ( 2023) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.30 Mb ( 770, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.06 Mb ( 504, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 111.98617, renormalised to 112.00000 Starting wfc are 132 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 5.9 secs per-process dynamical memory: 65.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 1.3 total cpu time spent up to now is 18.6 secs total energy = -650.52798087 Ry Harris-Foulkes estimate = -651.08911182 Ry estimated scf accuracy < 0.78649686 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 3.8 total cpu time spent up to now is 26.8 secs total energy = -650.67117174 Ry Harris-Foulkes estimate = -651.05190250 Ry estimated scf accuracy < 0.74237089 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 33.8 secs total energy = -650.84437996 Ry Harris-Foulkes estimate = -650.85121490 Ry estimated scf accuracy < 0.01620116 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 8.8 total cpu time spent up to now is 44.0 secs total energy = -650.84850063 Ry Harris-Foulkes estimate = -650.84851995 Ry estimated scf accuracy < 0.00055283 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-07, avg # of iterations = 3.3 total cpu time spent up to now is 52.3 secs total energy = -650.84859187 Ry Harris-Foulkes estimate = -650.84861891 Ry estimated scf accuracy < 0.00006299 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-08, avg # of iterations = 2.2 total cpu time spent up to now is 60.2 secs total energy = -650.84861402 Ry Harris-Foulkes estimate = -650.84862169 Ry estimated scf accuracy < 0.00002332 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 67.1 secs total energy = -650.84862381 Ry Harris-Foulkes estimate = -650.84861995 Ry estimated scf accuracy < 0.00000165 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 74.4 secs total energy = -650.84861828 Ry Harris-Foulkes estimate = -650.84862629 Ry estimated scf accuracy < 0.00000217 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.3 total cpu time spent up to now is 81.4 secs total energy = -650.84858883 Ry Harris-Foulkes estimate = -650.84862043 Ry estimated scf accuracy < 0.00000144 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 89.4 secs total energy = -650.84861273 Ry Harris-Foulkes estimate = -650.84861202 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 2.3 total cpu time spent up to now is 96.3 secs total energy = -650.84860832 Ry Harris-Foulkes estimate = -650.84861304 Ry estimated scf accuracy < 0.00000042 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 3.0 total cpu time spent up to now is 104.0 secs total energy = -650.84860885 Ry Harris-Foulkes estimate = -650.84861077 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-11, avg # of iterations = 3.0 total cpu time spent up to now is 112.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27357 PWs) bands (ev): -48.7033 -48.7033 -48.7033 -48.7033 -20.7419 -20.7419 -20.7419 -20.7419 -20.5641 -20.5641 -20.5639 -20.5639 -20.5630 -20.5630 -20.5626 -20.5626 -14.1435 -14.1435 -14.0184 -14.0184 -12.8705 -12.8705 -12.7495 -12.7495 -12.7382 -12.7382 -12.6627 -12.6627 -12.6343 -12.6343 -12.6305 -12.6305 -12.2345 -12.2345 -12.2344 -12.2344 -12.2060 -12.2060 -12.2052 -12.2052 -7.1785 -7.1785 -6.9489 -6.9489 -3.3132 -3.3132 -3.2528 -3.2528 -3.1222 -3.1222 -3.1172 -3.1172 -3.0393 -3.0393 -3.0299 -3.0299 -1.7134 -1.7134 -1.3962 -1.3962 -1.2883 -1.2883 -1.2588 -1.2588 -1.1846 -1.1846 -1.0737 -1.0737 -0.8706 -0.8706 -0.5913 -0.5913 -0.5905 -0.5905 -0.4668 -0.4668 -0.4504 -0.4504 -0.4115 -0.4115 -0.4027 -0.4027 -0.1873 -0.1873 -0.1740 -0.1740 -0.1283 -0.1283 0.0507 0.0507 0.0549 0.0549 0.1252 0.1252 0.1820 0.1820 0.2224 0.2224 0.3461 0.3461 0.3614 0.3614 0.4500 0.4500 0.4547 0.4547 0.5434 0.5434 0.7526 0.7526 0.7834 0.7834 3.1397 3.1397 3.2675 3.2675 6.7743 6.7743 6.8178 6.8178 7.2274 7.2274 7.2518 7.2518 7.3776 7.3776 7.4665 7.4665 7.5000 7.5000 8.7088 8.7088 8.7970 8.7970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1988 ( 27365 PWs) bands (ev): -48.7033 -48.7033 -48.7033 -48.7033 -20.7419 -20.7419 -20.7419 -20.7419 -20.5641 -20.5641 -20.5639 -20.5639 -20.5629 -20.5629 -20.5627 -20.5627 -14.1152 -14.1152 -14.0531 -14.0531 -12.8154 -12.8154 -12.7379 -12.7379 -12.7357 -12.7357 -12.7042 -12.7042 -12.6504 -12.6504 -12.6441 -12.6441 -12.2316 -12.2316 -12.2315 -12.2315 -12.2046 -12.2046 -12.2043 -12.2043 -7.1225 -7.1225 -7.0078 -7.0078 -3.3024 -3.3024 -3.2724 -3.2724 -3.1076 -3.1076 -3.1070 -3.1070 -3.0617 -3.0617 -3.0592 -3.0592 -1.6394 -1.6394 -1.4891 -1.4891 -1.2083 -1.2083 -1.1936 -1.1936 -1.0983 -1.0983 -1.0927 -1.0927 -0.6886 -0.6886 -0.6815 -0.6815 -0.6638 -0.6638 -0.6075 -0.6075 -0.5443 -0.5443 -0.3654 -0.3654 -0.2913 -0.2913 -0.2034 -0.2034 -0.1807 -0.1807 -0.1787 -0.1787 -0.0026 -0.0026 0.0941 0.0941 0.1030 0.1030 0.1991 0.1991 0.3093 0.3093 0.3311 0.3311 0.4158 0.4158 0.4469 0.4469 0.4681 0.4681 0.5094 0.5094 0.6552 0.6552 0.6833 0.6833 3.2249 3.2249 3.2802 3.2802 6.8119 6.8119 6.8143 6.8143 7.2203 7.2203 7.3215 7.3215 7.3763 7.3763 7.4746 7.4746 7.6991 7.6991 8.1671 8.1671 9.3786 9.3787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 27382 PWs) bands (ev): -48.7033 -48.7033 -48.7033 -48.7033 -20.7420 -20.7420 -20.7419 -20.7419 -20.5641 -20.5641 -20.5640 -20.5640 -20.5630 -20.5630 -20.5626 -20.5626 -14.0867 -14.0867 -14.0186 -14.0186 -12.8176 -12.8176 -12.7759 -12.7759 -12.7481 -12.7481 -12.7028 -12.7028 -12.6895 -12.6895 -12.6405 -12.6405 -12.2399 -12.2399 -12.2385 -12.2385 -12.2147 -12.2147 -12.2045 -12.2045 -7.0760 -7.0760 -6.9553 -6.9553 -3.3176 -3.3176 -3.2862 -3.2862 -3.1376 -3.1376 -3.1057 -3.1057 -3.0777 -3.0777 -3.0342 -3.0342 -1.4619 -1.4619 -1.4515 -1.4515 -1.2646 -1.2646 -1.1601 -1.1601 -1.1221 -1.1221 -0.9788 -0.9788 -0.9292 -0.9292 -0.7643 -0.7643 -0.6646 -0.6646 -0.5929 -0.5929 -0.5767 -0.5767 -0.3342 -0.3342 -0.2974 -0.2974 -0.2382 -0.2382 -0.1264 -0.1264 -0.0792 -0.0792 0.0031 0.0031 0.0622 0.0622 0.0989 0.0989 0.1260 0.1260 0.2272 0.2272 0.3039 0.3039 0.3594 0.3594 0.4849 0.4849 0.5254 0.5254 0.5859 0.5859 0.6885 0.6885 0.7383 0.7383 3.2829 3.2829 3.3277 3.3277 6.6335 6.6335 6.7182 6.7182 7.1098 7.1098 7.1774 7.1774 7.3359 7.3359 7.3639 7.3639 7.9742 7.9742 8.5520 8.5520 9.3741 9.3742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3333 0.1988 ( 27384 PWs) bands (ev): -48.7033 -48.7033 -48.7033 -48.7033 -20.7420 -20.7420 -20.7419 -20.7419 -20.5641 -20.5641 -20.5640 -20.5640 -20.5629 -20.5629 -20.5627 -20.5627 -14.0718 -14.0718 -14.0345 -14.0345 -12.8368 -12.8368 -12.7828 -12.7828 -12.7326 -12.7326 -12.6951 -12.6951 -12.6741 -12.6741 -12.6439 -12.6439 -12.2526 -12.2526 -12.2459 -12.2459 -12.2078 -12.2078 -12.1993 -12.1993 -7.0479 -7.0479 -6.9854 -6.9854 -3.3335 -3.3335 -3.3052 -3.3052 -3.1443 -3.1443 -3.1056 -3.1056 -3.0687 -3.0687 -2.9896 -2.9896 -1.4685 -1.4685 -1.4551 -1.4551 -1.3245 -1.3245 -1.2699 -1.2699 -1.1230 -1.1230 -0.9569 -0.9569 -0.7454 -0.7454 -0.7202 -0.7202 -0.6327 -0.6327 -0.5411 -0.5411 -0.4722 -0.4722 -0.3758 -0.3758 -0.3196 -0.3196 -0.2498 -0.2498 -0.2172 -0.2172 -0.0984 -0.0984 -0.0345 -0.0345 0.0794 0.0794 0.1227 0.1227 0.1473 0.1473 0.2139 0.2139 0.2975 0.2975 0.3296 0.3296 0.4487 0.4487 0.5179 0.5179 0.6074 0.6074 0.6368 0.6368 0.6982 0.6982 3.3084 3.3084 3.3454 3.3454 6.6546 6.6546 6.7549 6.7549 7.1631 7.1631 7.2394 7.2394 7.3147 7.3147 7.4452 7.4452 7.9597 7.9597 8.3632 8.3632 9.4122 9.4122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 27346 PWs) bands (ev): -48.7033 -48.7033 -48.7033 -48.7033 -20.7420 -20.7420 -20.7418 -20.7418 -20.5641 -20.5641 -20.5640 -20.5640 -20.5630 -20.5630 -20.5625 -20.5625 -14.0410 -14.0410 -14.0064 -14.0064 -12.8082 -12.8082 -12.7743 -12.7743 -12.7519 -12.7519 -12.7184 -12.7184 -12.7072 -12.7072 -12.6659 -12.6659 -12.3076 -12.3076 -12.2251 -12.2251 -12.2220 -12.2220 -12.1994 -12.1994 -7.0063 -7.0063 -6.9438 -6.9438 -3.3306 -3.3306 -3.2774 -3.2774 -3.1516 -3.1516 -3.1135 -3.1135 -3.0486 -3.0486 -2.9462 -2.9462 -1.6355 -1.6355 -1.4028 -1.4028 -1.2286 -1.2286 -1.1936 -1.1936 -1.1357 -1.1357 -0.9676 -0.9676 -0.8433 -0.8433 -0.6822 -0.6822 -0.6385 -0.6385 -0.4759 -0.4759 -0.4458 -0.4458 -0.3918 -0.3918 -0.2176 -0.2176 -0.2028 -0.2028 -0.1510 -0.1510 -0.1370 -0.1370 -0.1087 -0.1087 -0.0174 -0.0174 0.0730 0.0730 0.0883 0.0883 0.1402 0.1402 0.2215 0.2215 0.3590 0.3590 0.5195 0.5195 0.5455 0.5455 0.5908 0.5908 0.6158 0.6158 0.7547 0.7547 3.2579 3.2579 3.3179 3.3179 6.6823 6.6823 6.7582 6.7582 7.1658 7.1658 7.2287 7.2287 7.2594 7.2594 7.4624 7.4624 8.2684 8.2684 8.4028 8.4028 9.1160 9.1160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.3333 0.1988 ( 27377 PWs) bands (ev): -48.7033 -48.7033 -48.7033 -48.7033 -20.7420 -20.7420 -20.7419 -20.7419 -20.5641 -20.5641 -20.5640 -20.5640 -20.5629 -20.5629 -20.5627 -20.5627 -14.0323 -14.0323 -14.0150 -14.0150 -12.8034 -12.8034 -12.7841 -12.7841 -12.7525 -12.7525 -12.7151 -12.7151 -12.6982 -12.6982 -12.6793 -12.6793 -12.2804 -12.2804 -12.2339 -12.2339 -12.2212 -12.2212 -12.2115 -12.2115 -6.9924 -6.9924 -6.9603 -6.9603 -3.3304 -3.3304 -3.2850 -3.2850 -3.1561 -3.1561 -3.1071 -3.1071 -3.0403 -3.0403 -2.9777 -2.9777 -1.5073 -1.5073 -1.3800 -1.3800 -1.1785 -1.1785 -1.1462 -1.1462 -1.0946 -1.0946 -1.0239 -1.0239 -0.8985 -0.8985 -0.7867 -0.7867 -0.7489 -0.7489 -0.5936 -0.5936 -0.3494 -0.3494 -0.2853 -0.2853 -0.2399 -0.2399 -0.1980 -0.1980 -0.1545 -0.1545 -0.1035 -0.1035 -0.0624 -0.0624 -0.0400 -0.0400 0.0169 0.0169 0.1137 0.1137 0.1476 0.1476 0.1957 0.1957 0.3986 0.3986 0.4785 0.4785 0.5246 0.5246 0.6002 0.6002 0.6277 0.6277 0.7015 0.7015 3.2855 3.2855 3.3418 3.3418 6.6615 6.6615 6.7773 6.7773 7.1505 7.1505 7.2616 7.2616 7.3483 7.3483 7.4499 7.4499 8.2699 8.2699 8.3447 8.3447 9.2724 9.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 2.1682 ev ! total energy = -650.84861024 Ry Harris-Foulkes estimate = -650.84861023 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -277.78564780 Ry hartree contribution = 179.73935383 Ry xc contribution = -184.40140194 Ry ewald contribution = -368.40091433 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NaSbCl6.save init_run : 2.51s CPU 2.68s WALL ( 1 calls) electrons : 102.57s CPU 106.14s WALL ( 1 calls) Called by init_run: wfcinit : 1.87s CPU 1.92s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 85.98s CPU 87.58s WALL ( 14 calls) sum_band : 13.45s CPU 14.37s WALL ( 14 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.14s CPU 0.14s WALL ( 14 calls) newd : 2.92s CPU 3.96s WALL ( 14 calls) mix_rho : 0.14s CPU 0.16s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.33s WALL ( 174 calls) cegterg : 80.71s CPU 82.19s WALL ( 84 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.43s WALL ( 84 calls) addusdens : 1.23s CPU 2.07s WALL ( 14 calls) Called by *egterg: h_psi : 54.07s CPU 54.63s WALL ( 359 calls) s_psi : 6.07s CPU 6.02s WALL ( 359 calls) g_psi : 0.09s CPU 0.09s WALL ( 269 calls) cdiaghg : 12.21s CPU 12.28s WALL ( 347 calls) cegterg:over : 4.00s CPU 4.02s WALL ( 269 calls) cegterg:upda : 3.05s CPU 2.98s WALL ( 269 calls) cegterg:last : 1.16s CPU 1.17s WALL ( 84 calls) cdiaghg:chol : 0.52s CPU 0.55s WALL ( 347 calls) cdiaghg:inve : 0.47s CPU 0.43s WALL ( 347 calls) cdiaghg:para : 0.79s CPU 0.88s WALL ( 694 calls) Called by h_psi: h_psi:vloc : 42.95s CPU 43.47s WALL ( 359 calls) h_psi:vnl : 10.92s CPU 11.00s WALL ( 359 calls) add_vuspsi : 5.50s CPU 5.54s WALL ( 359 calls) General routines calbec : 7.40s CPU 7.43s WALL ( 443 calls) fft : 0.43s CPU 0.46s WALL ( 428 calls) ffts : 0.09s CPU 0.09s WALL ( 112 calls) fftw : 49.27s CPU 49.78s WALL ( 141768 calls) interpolate : 0.19s CPU 0.20s WALL ( 112 calls) Parallel routines fft_scatter : 28.89s CPU 29.44s WALL ( 142308 calls) PWSCF : 1m52.76s CPU 1m58.60s WALL This run was terminated on: 8:22:39 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=