Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:10:37 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 file I.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 75 46 12 3973 1889 267 Max 76 47 13 3978 1919 273 Sum 5463 3327 899 286265 137009 19385 bravais-lattice index = 14 lattice parameter (alat) = 20.6018 a.u. unit-cell volume = 4505.0662 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 242.0000 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)= 20.601793 celldm(2)= 0.667859 celldm(3)= 0.820583 celldm(4)= 0.340872 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 0.667859 0.000000 ) a(3) = ( 0.000000 0.279714 0.771438 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.497322 -0.542910 ) b(3) = ( 0.000000 0.000000 1.296280 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.1398569 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3857192 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.1398569 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3857192 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 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 0.4320932), wk = 0.0740741 k( 3) = ( 0.0000000 0.4991073 -0.1809699), wk = 0.0740741 k( 4) = ( 0.0000000 0.4991073 0.2511233), wk = 0.0740741 k( 5) = ( 0.0000000 0.4991073 -0.6130632), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.4320932), wk = 0.1481481 k( 8) = ( 0.3333333 0.4991073 -0.1809699), wk = 0.1481481 k( 9) = ( 0.3333333 0.4991073 0.2511233), wk = 0.1481481 k( 10) = ( 0.3333333 0.4991073 -0.6130632), wk = 0.1481481 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 286265 G-vectors FFT dimensions: ( 108, 72, 90) Smooth grid: 137009 G-vectors FFT dimensions: ( 80, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 470, 124) NL pseudopotentials 1.95 Mb ( 235, 544) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 3978) G-vector shells 0.03 Mb ( 3901) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.56 Mb ( 470, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 2.06 Mb ( 544, 2, 124) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 103.99671, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 61.0 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.4 secs total energy = -480.44186935 Ry Harris-Foulkes estimate = -480.73758065 Ry estimated scf accuracy < 0.42350006 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 3.4 total cpu time spent up to now is 28.9 secs total energy = -480.47018373 Ry Harris-Foulkes estimate = -480.80312789 Ry estimated scf accuracy < 0.74372991 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.0 secs total energy = -480.62702504 Ry Harris-Foulkes estimate = -480.63461966 Ry estimated scf accuracy < 0.01825632 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 2.6 total cpu time spent up to now is 45.9 secs total energy = -480.63154713 Ry Harris-Foulkes estimate = -480.63207556 Ry estimated scf accuracy < 0.00140162 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 4.5 total cpu time spent up to now is 55.6 secs total energy = -480.63183775 Ry Harris-Foulkes estimate = -480.63186577 Ry estimated scf accuracy < 0.00006539 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-08, avg # of iterations = 2.7 total cpu time spent up to now is 64.7 secs total energy = -480.63186045 Ry Harris-Foulkes estimate = -480.63186774 Ry estimated scf accuracy < 0.00001614 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.4 total cpu time spent up to now is 72.9 secs total energy = -480.63186480 Ry Harris-Foulkes estimate = -480.63186449 Ry estimated scf accuracy < 0.00000039 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 3.2 total cpu time spent up to now is 83.4 secs total energy = -480.63186514 Ry Harris-Foulkes estimate = -480.63186506 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-11, avg # of iterations = 2.0 total cpu time spent up to now is 91.9 secs total energy = -480.63186523 Ry Harris-Foulkes estimate = -480.63186518 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 101.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17119 PWs) bands (ev): -9.9691 -9.9691 -9.5501 -9.5501 -9.5275 -9.5275 -9.4808 -9.4808 -8.9160 -8.9160 -8.9081 -8.9081 -8.7794 -8.7794 -8.7514 -8.7514 -8.7410 -8.7410 -8.7175 -8.7175 -8.6325 -8.6325 -8.6158 -8.6158 -5.5035 -5.5035 -5.4751 -5.4751 -5.3238 -5.3238 -5.1332 -5.1332 -1.2161 -1.2161 -0.9693 -0.9693 -0.8704 -0.8704 -0.7030 -0.7030 -0.6163 -0.6163 -0.5172 -0.5172 -0.3628 -0.3628 -0.2619 -0.2619 -0.1559 -0.1559 0.1556 0.1556 0.1668 0.1668 0.4368 0.4368 0.6481 0.6481 0.8581 0.8581 0.9614 0.9614 1.0036 1.0036 1.1559 1.1559 1.2213 1.2213 1.3149 1.3149 1.4202 1.4202 1.5398 1.5398 1.6036 1.6036 1.6824 1.6824 1.8418 1.8418 1.8800 1.8800 1.8980 1.8980 1.9625 1.9625 2.2027 2.2027 2.2066 2.2066 2.2992 2.2992 2.3060 2.3060 2.4835 2.4835 2.5115 2.5115 2.6452 2.6452 2.6632 2.6632 2.9053 2.9053 4.9542 4.9542 5.2942 5.2942 5.3651 5.3651 5.4072 5.4072 5.5215 5.5215 5.6038 5.6038 5.6994 5.6994 5.8089 5.8089 5.9172 5.9173 6.0226 6.0226 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 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 0.4321 ( 17108 PWs) bands (ev): -9.8733 -9.8733 -9.6452 -9.6452 -9.5201 -9.5201 -9.5160 -9.5160 -8.9338 -8.9338 -8.9313 -8.9313 -8.7570 -8.7570 -8.7496 -8.7496 -8.7338 -8.7338 -8.7221 -8.7221 -8.6159 -8.6159 -8.6115 -8.6115 -5.5367 -5.5367 -5.4138 -5.4138 -5.2706 -5.2706 -5.1328 -5.1328 -1.1051 -1.1051 -0.9315 -0.9315 -0.7704 -0.7704 -0.7402 -0.7402 -0.7173 -0.7173 -0.5221 -0.5221 -0.3678 -0.3678 -0.2561 -0.2561 -0.1307 -0.1307 -0.0878 -0.0878 0.1044 0.1044 0.2072 0.2072 0.6447 0.6447 0.8224 0.8224 1.0129 1.0129 1.0530 1.0530 1.1507 1.1507 1.2078 1.2078 1.2893 1.2893 1.3576 1.3576 1.4559 1.4559 1.5240 1.5240 1.5916 1.5916 1.8257 1.8257 1.8437 1.8437 1.9171 1.9171 2.0102 2.0102 2.1397 2.1397 2.2772 2.2772 2.3157 2.3157 2.4710 2.4710 2.4797 2.4797 2.6061 2.6061 2.7497 2.7497 2.8707 2.8707 2.9407 2.9407 5.1052 5.1052 5.2194 5.2194 5.3544 5.3544 5.4711 5.4711 5.5861 5.5861 5.6491 5.6491 5.7343 5.7343 5.8585 5.8586 5.9288 5.9288 5.9800 5.9800 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 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 0.4991-0.1810 ( 17120 PWs) bands (ev): -9.8654 -9.8654 -9.5077 -9.5077 -9.4965 -9.4965 -9.4677 -9.4677 -8.9808 -8.9808 -8.9579 -8.9579 -8.8373 -8.8373 -8.7648 -8.7648 -8.7500 -8.7500 -8.7218 -8.7218 -8.7047 -8.7047 -8.6692 -8.6692 -5.5099 -5.5099 -5.4201 -5.4201 -5.3120 -5.3120 -4.9740 -4.9740 -1.0411 -1.0411 -1.0068 -1.0068 -0.9320 -0.9320 -0.6282 -0.6282 -0.5815 -0.5815 -0.4265 -0.4265 -0.3972 -0.3972 -0.2822 -0.2822 -0.1494 -0.1494 -0.0127 -0.0127 0.1259 0.1259 0.3053 0.3053 0.6433 0.6433 0.7911 0.7911 0.9766 0.9766 1.1336 1.1336 1.1723 1.1723 1.2154 1.2154 1.3212 1.3212 1.3942 1.3942 1.5282 1.5282 1.6526 1.6526 1.6953 1.6953 1.7346 1.7346 1.8090 1.8090 1.9951 1.9951 2.0658 2.0658 2.0961 2.0961 2.2221 2.2221 2.2928 2.2928 2.4135 2.4135 2.4812 2.4812 2.5754 2.5754 2.6747 2.6747 2.7328 2.7328 2.8137 2.8137 4.9765 4.9765 5.1937 5.1937 5.2381 5.2381 5.3561 5.3561 5.4254 5.4254 5.5338 5.5338 5.6259 5.6259 5.7547 5.7547 5.8794 5.8794 5.9755 5.9755 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 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 0.4991 0.2511 ( 17104 PWs) bands (ev): -9.8277 -9.8277 -9.5910 -9.5910 -9.4678 -9.4678 -9.4600 -9.4600 -8.9325 -8.9325 -8.9156 -8.9156 -8.8583 -8.8583 -8.8139 -8.8139 -8.7743 -8.7743 -8.7539 -8.7539 -8.6809 -8.6809 -8.6634 -8.6634 -5.4898 -5.4898 -5.3547 -5.3547 -5.2637 -5.2637 -5.0987 -5.0987 -1.0387 -1.0387 -0.9558 -0.9558 -0.6789 -0.6789 -0.6391 -0.6391 -0.5659 -0.5659 -0.4469 -0.4469 -0.3717 -0.3717 -0.3128 -0.3128 -0.1623 -0.1623 -0.0458 -0.0458 0.1003 0.1003 0.3300 0.3300 0.5837 0.5837 0.7695 0.7695 0.9462 0.9462 1.0016 1.0016 1.1016 1.1016 1.1728 1.1728 1.3090 1.3090 1.4118 1.4118 1.5060 1.5060 1.6039 1.6039 1.6655 1.6655 1.7507 1.7507 1.8879 1.8879 1.9293 1.9293 2.0222 2.0222 2.1256 2.1256 2.2222 2.2222 2.2905 2.2905 2.3705 2.3705 2.4461 2.4461 2.4806 2.4806 2.6318 2.6318 2.7084 2.7084 2.8311 2.8311 5.0353 5.0353 5.2210 5.2210 5.2602 5.2602 5.4655 5.4655 5.5642 5.5642 5.6291 5.6291 5.7215 5.7215 5.8443 5.8443 5.9052 5.9052 6.1112 6.1112 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 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 0.4991-0.6131 ( 17125 PWs) bands (ev): -9.7547 -9.7547 -9.6510 -9.6510 -9.4926 -9.4926 -9.4627 -9.4627 -8.9616 -8.9616 -8.9165 -8.9165 -8.8813 -8.8813 -8.8105 -8.8105 -8.7761 -8.7761 -8.7083 -8.7083 -8.6680 -8.6680 -8.6581 -8.6581 -5.4866 -5.4866 -5.3907 -5.3907 -5.2717 -5.2717 -5.0214 -5.0214 -1.0470 -1.0470 -0.9707 -0.9707 -0.7927 -0.7927 -0.6129 -0.6129 -0.5407 -0.5407 -0.4884 -0.4884 -0.3653 -0.3653 -0.2600 -0.2600 -0.1849 -0.1849 -0.0264 -0.0264 0.0494 0.0494 0.1855 0.1855 0.6120 0.6120 0.7118 0.7118 0.9513 0.9513 1.0167 1.0167 1.1761 1.1761 1.2433 1.2433 1.3226 1.3226 1.4046 1.4046 1.4615 1.4615 1.6132 1.6132 1.6918 1.6918 1.7410 1.7410 1.8675 1.8675 1.9309 1.9309 1.9854 1.9854 2.1739 2.1739 2.2078 2.2078 2.3016 2.3016 2.3684 2.3684 2.5190 2.5190 2.5646 2.5646 2.6247 2.6247 2.7750 2.7750 2.8835 2.8835 5.1226 5.1226 5.2172 5.2172 5.3023 5.3023 5.3799 5.3799 5.5383 5.5383 5.6040 5.6040 5.6759 5.6759 5.8579 5.8579 5.9502 5.9503 6.1052 6.1057 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 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 = 0.3333-0.0000-0.0000 ( 17140 PWs) bands (ev): -9.9069 -9.9069 -9.7401 -9.7401 -9.4590 -9.4590 -9.4382 -9.4382 -8.8890 -8.8890 -8.8495 -8.8495 -8.8002 -8.8002 -8.7915 -8.7915 -8.7176 -8.7176 -8.6931 -8.6931 -8.6606 -8.6606 -8.6432 -8.6432 -5.4988 -5.4988 -5.4851 -5.4851 -5.2732 -5.2732 -5.1784 -5.1784 -1.1542 -1.1542 -1.0285 -1.0285 -0.7828 -0.7828 -0.7409 -0.7409 -0.6377 -0.6377 -0.5722 -0.5722 -0.4805 -0.4805 -0.3151 -0.3151 -0.1505 -0.1505 0.0253 0.0253 0.3307 0.3307 0.4399 0.4399 0.7693 0.7693 0.8501 0.8501 0.9339 0.9339 1.0637 1.0637 1.2056 1.2056 1.2846 1.2846 1.3964 1.3964 1.4797 1.4797 1.5770 1.5770 1.6051 1.6051 1.6701 1.6701 1.7046 1.7046 1.8142 1.8142 1.9083 1.9083 2.0029 2.0029 2.0971 2.0971 2.1987 2.1987 2.2982 2.2982 2.4386 2.4386 2.4870 2.4870 2.5284 2.5284 2.6151 2.6151 2.7111 2.7111 2.8623 2.8623 4.9962 4.9962 5.1453 5.1453 5.2898 5.2898 5.3921 5.3921 5.4994 5.4994 5.5497 5.5497 5.6603 5.6603 5.7696 5.7696 5.9110 5.9110 6.0146 6.0147 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 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 = 0.3333-0.0000 0.4321 ( 17138 PWs) bands (ev): -9.8180 -9.8180 -9.6818 -9.6818 -9.5843 -9.5843 -9.5138 -9.5138 -8.8966 -8.8966 -8.8770 -8.8770 -8.7746 -8.7746 -8.7693 -8.7693 -8.7111 -8.7111 -8.6972 -8.6972 -8.6467 -8.6467 -8.6374 -8.6374 -5.5090 -5.5090 -5.4493 -5.4493 -5.2331 -5.2331 -5.1656 -5.1656 -1.0262 -1.0262 -0.9079 -0.9079 -0.8442 -0.8442 -0.7743 -0.7743 -0.6831 -0.6831 -0.4980 -0.4980 -0.4089 -0.4089 -0.3260 -0.3260 -0.2548 -0.2548 -0.1454 -0.1454 0.0720 0.0720 0.1822 0.1822 0.7715 0.7715 0.9197 0.9197 1.0179 1.0179 1.1147 1.1147 1.1729 1.1729 1.2250 1.2250 1.3739 1.3739 1.4635 1.4635 1.4955 1.4955 1.5802 1.5802 1.6747 1.6747 1.7755 1.7755 1.8417 1.8417 1.8904 1.8904 2.0028 2.0028 2.1499 2.1499 2.2685 2.2685 2.3404 2.3404 2.4019 2.4019 2.5002 2.5002 2.5792 2.5792 2.6878 2.6878 2.7736 2.7736 2.8552 2.8552 5.0688 5.0688 5.1721 5.1721 5.3614 5.3614 5.4081 5.4081 5.5413 5.5413 5.6501 5.6501 5.7142 5.7142 5.8268 5.8268 5.9581 5.9581 6.0119 6.0119 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 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 0.4991-0.1810 ( 17113 PWs) bands (ev): -9.8090 -9.8090 -9.6623 -9.6623 -9.4508 -9.4508 -9.4342 -9.4342 -8.9720 -8.9720 -8.9352 -8.9352 -8.8376 -8.8376 -8.7617 -8.7617 -8.7453 -8.7453 -8.7373 -8.7373 -8.6998 -8.6998 -8.6769 -8.6769 -5.5028 -5.5028 -5.4701 -5.4701 -5.2013 -5.2013 -5.0444 -5.0444 -1.0001 -1.0001 -0.9688 -0.9688 -0.8806 -0.8806 -0.7639 -0.7639 -0.6684 -0.6684 -0.5238 -0.5238 -0.3844 -0.3844 -0.3154 -0.3154 -0.1800 -0.1800 -0.0709 -0.0709 0.2549 0.2549 0.3473 0.3473 0.6819 0.6819 0.8035 0.8035 1.0511 1.0511 1.0925 1.0925 1.2528 1.2528 1.2734 1.2734 1.3770 1.3770 1.4704 1.4704 1.5574 1.5574 1.6427 1.6427 1.7125 1.7125 1.7751 1.7751 1.8470 1.8470 1.9686 1.9686 2.0602 2.0602 2.1557 2.1557 2.2229 2.2229 2.2735 2.2735 2.3593 2.3593 2.4525 2.4525 2.4931 2.4931 2.5839 2.5839 2.7294 2.7294 2.7867 2.7867 5.0182 5.0182 5.1124 5.1124 5.2042 5.2042 5.3440 5.3440 5.3853 5.3853 5.5154 5.5154 5.5869 5.5869 5.6880 5.6880 5.8175 5.8176 5.9229 5.9229 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 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 0.4991 0.2511 ( 17110 PWs) bands (ev): -9.7769 -9.7769 -9.6549 -9.6549 -9.4921 -9.4921 -9.4469 -9.4469 -8.9282 -8.9282 -8.9115 -8.9115 -8.8264 -8.8264 -8.8018 -8.8018 -8.7800 -8.7800 -8.7647 -8.7647 -8.6815 -8.6815 -8.6722 -8.6722 -5.4570 -5.4570 -5.3904 -5.3904 -5.2223 -5.2223 -5.1406 -5.1406 -0.9367 -0.9367 -0.8945 -0.8945 -0.7187 -0.7187 -0.6774 -0.6774 -0.6586 -0.6586 -0.5717 -0.5717 -0.4067 -0.4067 -0.2934 -0.2934 -0.2480 -0.2480 -0.1524 -0.1524 0.1672 0.1672 0.2783 0.2783 0.7244 0.7244 0.8943 0.8943 0.9249 0.9249 1.1117 1.1117 1.2148 1.2148 1.2551 1.2551 1.3636 1.3636 1.4809 1.4809 1.5402 1.5402 1.6032 1.6032 1.6858 1.6858 1.7701 1.7701 1.8722 1.8722 1.9352 1.9352 2.0422 2.0422 2.1434 2.1434 2.1866 2.1866 2.2332 2.2332 2.3014 2.3014 2.3952 2.3952 2.4767 2.4767 2.5569 2.5569 2.6521 2.6521 2.7641 2.7641 5.0254 5.0254 5.0984 5.0984 5.2805 5.2805 5.4279 5.4279 5.5172 5.5172 5.5909 5.5909 5.6822 5.6822 5.7846 5.7846 5.9698 5.9698 6.0529 6.0529 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 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 0.4991-0.6131 ( 17103 PWs) bands (ev): -9.7109 -9.7109 -9.6413 -9.6413 -9.5375 -9.5375 -9.5018 -9.5018 -8.9750 -8.9750 -8.9231 -8.9231 -8.8329 -8.8329 -8.7930 -8.7930 -8.7494 -8.7494 -8.7203 -8.7203 -8.6811 -8.6811 -8.6720 -8.6720 -5.4708 -5.4708 -5.4271 -5.4271 -5.1989 -5.1989 -5.0785 -5.0785 -0.9861 -0.9861 -0.8698 -0.8698 -0.7966 -0.7966 -0.7341 -0.7341 -0.5958 -0.5958 -0.5482 -0.5482 -0.4420 -0.4420 -0.3246 -0.3246 -0.2254 -0.2254 -0.1424 -0.1424 0.1167 0.1167 0.2460 0.2460 0.6967 0.6967 0.7902 0.7902 0.9880 0.9880 1.1547 1.1547 1.2369 1.2369 1.2784 1.2784 1.4149 1.4149 1.4680 1.4680 1.4997 1.4997 1.5572 1.5572 1.6699 1.6699 1.7844 1.7844 1.9142 1.9142 1.9718 1.9718 2.0160 2.0160 2.1387 2.1387 2.2177 2.2177 2.2969 2.2969 2.3222 2.3222 2.3982 2.3982 2.4818 2.4818 2.5925 2.5925 2.6986 2.6986 2.8298 2.8298 5.0342 5.0342 5.1260 5.1260 5.3296 5.3296 5.3981 5.3981 5.4826 5.4826 5.5772 5.5772 5.7213 5.7213 5.8312 5.8312 5.9432 5.9432 6.0593 6.0594 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 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 4.1215 ev ! total energy = -480.63186526 Ry Harris-Foulkes estimate = -480.63186525 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.25886953 Ry hartree contribution = 38.34786453 Ry xc contribution = -237.97068251 Ry ewald contribution = -289.26791680 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SbI3.save init_run : 2.88s CPU 3.06s WALL ( 1 calls) electrons : 93.50s CPU 95.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 2.24s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 78.32s CPU 79.19s WALL ( 11 calls) sum_band : 12.35s CPU 13.20s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.14s CPU 0.15s WALL ( 11 calls) newd : 2.62s CPU 3.43s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 230 calls) cegterg : 73.59s CPU 74.38s WALL ( 110 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.10s WALL ( 110 calls) addusdens : 1.11s CPU 1.83s WALL ( 11 calls) Called by *egterg: h_psi : 47.78s CPU 48.36s WALL ( 408 calls) s_psi : 8.16s CPU 8.17s WALL ( 408 calls) g_psi : 0.04s CPU 0.07s WALL ( 288 calls) cdiaghg : 11.80s CPU 11.88s WALL ( 388 calls) cegterg:over : 3.12s CPU 3.10s WALL ( 288 calls) cegterg:upda : 2.02s CPU 1.97s WALL ( 288 calls) cegterg:last : 0.90s CPU 0.90s WALL ( 110 calls) cdiaghg:chol : 0.48s CPU 0.51s WALL ( 388 calls) cdiaghg:inve : 0.36s CPU 0.39s WALL ( 388 calls) cdiaghg:para : 0.98s CPU 0.97s WALL ( 776 calls) Called by h_psi: h_psi:vloc : 35.22s CPU 35.89s WALL ( 408 calls) h_psi:vnl : 12.44s CPU 12.37s WALL ( 408 calls) add_vuspsi : 6.33s CPU 6.33s WALL ( 408 calls) General routines calbec : 8.11s CPU 8.02s WALL ( 518 calls) fft : 0.50s CPU 0.47s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 39.28s CPU 40.15s WALL ( 179048 calls) interpolate : 0.16s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 26.20s CPU 26.44s WALL ( 179471 calls) PWSCF : 1m42.32s CPU 1m46.21s WALL This run was terminated on: 2:12:24 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=