Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 77 77 20 5793 5793 792 Max 78 78 21 5802 5802 799 Sum 5611 5611 1495 417561 417561 57363 bravais-lattice index = 14 lattice parameter (alat) = 15.9398 a.u. unit-cell volume = 4320.2896 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.939839 celldm(2)= 1.000000 celldm(3)= 1.231772 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 1.231772 ) 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 0.811838 ) 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 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= 7 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 0.2706128), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.2706128), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.2706128), wk = 0.1481481 k( 7) = ( 0.0000000 0.3849002 -0.2706128), wk = 0.2222222 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 = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.2222222 Dense grid: 417561 G-vectors FFT dimensions: ( 96, 96, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.71 Mb ( 1482, 120) NL pseudopotentials 6.33 Mb ( 741, 560) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5802) G-vector shells 0.02 Mb ( 2755) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.85 Mb ( 1482, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 2.05 Mb ( 560, 2, 120) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 99.88355, renormalised to 100.00000 Starting wfc are 118 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 7.0 secs per-process dynamical memory: 139.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 8.7 total cpu time spent up to now is 32.3 secs total energy = -459.37753515 Ry Harris-Foulkes estimate = -459.68576338 Ry estimated scf accuracy < 0.43800286 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 6.3 total cpu time spent up to now is 47.5 secs total energy = -459.37939784 Ry Harris-Foulkes estimate = -459.65729517 Ry estimated scf accuracy < 0.56976729 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 3.7 total cpu time spent up to now is 60.1 secs total energy = -459.51438804 Ry Harris-Foulkes estimate = -459.57267881 Ry estimated scf accuracy < 0.15330071 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.6 total cpu time spent up to now is 72.0 secs total energy = -459.54079505 Ry Harris-Foulkes estimate = -459.54381450 Ry estimated scf accuracy < 0.00656889 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-06, avg # of iterations = 10.9 total cpu time spent up to now is 88.5 secs total energy = -459.54245622 Ry Harris-Foulkes estimate = -459.54258313 Ry estimated scf accuracy < 0.00049871 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.99E-07, avg # of iterations = 6.0 total cpu time spent up to now is 101.9 secs total energy = -459.54258196 Ry Harris-Foulkes estimate = -459.54258222 Ry estimated scf accuracy < 0.00003190 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 3.1 total cpu time spent up to now is 115.0 secs total energy = -459.54259127 Ry Harris-Foulkes estimate = -459.54259164 Ry estimated scf accuracy < 0.00000162 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 4.0 total cpu time spent up to now is 131.1 secs total energy = -459.54259238 Ry Harris-Foulkes estimate = -459.54259239 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.3 total cpu time spent up to now is 143.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 52135 PWs) bands (ev): -16.4535 -16.4535 -16.4225 -16.4225 -16.4209 -16.4209 -9.3514 -9.3514 -9.0567 -9.0567 -8.5607 -8.5607 -8.4654 -8.4654 -8.4601 -8.4601 -8.4435 -8.4435 -8.4362 -8.4362 -8.1891 -8.1891 -8.1889 -8.1889 -5.5422 -5.5422 -5.2091 -5.2091 -5.1866 -5.1866 -5.1847 -5.1847 -5.0001 -5.0001 -3.7856 -3.7856 -3.7664 -3.7664 -3.7662 -3.7662 -3.7519 -3.7519 -3.7455 -3.7455 -3.7351 -3.7351 -0.8585 -0.8585 -0.7779 -0.7779 -0.7311 -0.7311 0.1754 0.1754 0.2080 0.2080 0.3729 0.3729 0.6923 0.6923 0.7218 0.7218 0.9737 0.9737 1.2485 1.2485 1.3117 1.3117 1.3402 1.3402 1.5489 1.5489 1.6141 1.6141 1.7045 1.7045 1.8308 1.8308 1.8874 1.8874 2.0831 2.0831 2.2102 2.2102 2.3329 2.3329 2.5503 2.5503 2.5818 2.5818 2.6376 2.6376 2.7045 2.7045 2.7288 2.7288 2.8660 2.8660 3.3294 3.3294 4.6082 4.6082 5.4830 5.4830 5.6387 5.6387 6.3026 6.3026 6.6966 6.6966 6.7269 6.7269 6.8796 6.8796 7.3592 7.3592 7.3605 7.3605 7.7066 7.7069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2706 ( 52280 PWs) bands (ev): -16.4535 -16.4535 -16.4224 -16.4224 -16.4209 -16.4209 -9.3076 -9.3076 -9.1430 -9.1430 -8.5080 -8.5080 -8.4981 -8.4981 -8.4944 -8.4944 -8.3925 -8.3925 -8.3871 -8.3871 -8.2053 -8.2053 -8.2045 -8.2045 -5.6306 -5.6306 -5.2215 -5.2215 -5.1866 -5.1866 -5.1786 -5.1786 -4.9031 -4.9031 -3.8021 -3.8021 -3.7976 -3.7976 -3.7543 -3.7543 -3.7450 -3.7450 -3.7374 -3.7374 -3.7136 -3.7136 -0.9587 -0.9587 -0.6583 -0.6583 -0.6200 -0.6200 -0.0795 -0.0795 0.0383 0.0383 0.3322 0.3322 0.6803 0.6803 0.6838 0.6838 1.1293 1.1293 1.2194 1.2194 1.4311 1.4311 1.5114 1.5114 1.6353 1.6353 1.7180 1.7180 1.8292 1.8292 1.8417 1.8417 1.9184 1.9184 2.0554 2.0554 2.1912 2.1912 2.2870 2.2870 2.4552 2.4552 2.5093 2.5093 2.5630 2.5630 2.6624 2.6624 2.9309 2.9309 2.9733 2.9733 2.9867 2.9867 4.7959 4.7959 5.1279 5.1279 5.2128 5.2128 6.3773 6.3773 6.8991 6.8991 7.1008 7.1009 7.2857 7.2857 7.6190 7.6214 7.6724 7.6725 7.9025 7.9029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 52131 PWs) bands (ev): -16.4534 -16.4534 -16.4221 -16.4221 -16.4211 -16.4211 -9.2669 -9.2669 -9.0835 -9.0835 -8.5772 -8.5772 -8.5099 -8.5099 -8.4919 -8.4919 -8.4464 -8.4464 -8.3852 -8.3852 -8.2840 -8.2840 -8.2029 -8.2029 -5.3682 -5.3682 -5.2057 -5.2057 -5.1788 -5.1788 -5.1672 -5.1672 -5.0344 -5.0344 -3.7624 -3.7624 -3.7496 -3.7496 -3.7412 -3.7412 -3.7331 -3.7331 -3.7221 -3.7221 -3.7194 -3.7194 -0.8943 -0.8943 -0.6280 -0.6280 -0.6041 -0.6041 -0.0538 -0.0538 0.0444 0.0444 0.3545 0.3545 0.5565 0.5565 0.7656 0.7656 1.0928 1.0928 1.2330 1.2330 1.3289 1.3289 1.4504 1.4504 1.5206 1.5206 1.5959 1.5959 1.7253 1.7253 1.7828 1.7828 1.8422 1.8422 1.8874 1.8874 2.0482 2.0482 2.2186 2.2186 2.3011 2.3011 2.4216 2.4216 2.4983 2.4983 2.5505 2.5505 2.6144 2.6144 2.7790 2.7790 3.2358 3.2358 5.1020 5.1020 5.3783 5.3783 5.4798 5.4798 6.3736 6.3736 6.9252 6.9252 7.0669 7.0669 7.6143 7.6143 7.8083 7.8084 7.8320 7.8320 8.1839 8.2477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2706 ( 52198 PWs) bands (ev): -16.4534 -16.4534 -16.4220 -16.4220 -16.4212 -16.4212 -9.2390 -9.2390 -9.1244 -9.1244 -8.6160 -8.6160 -8.4696 -8.4696 -8.4611 -8.4611 -8.4417 -8.4417 -8.4133 -8.4133 -8.2879 -8.2879 -8.1867 -8.1867 -5.4247 -5.4247 -5.2062 -5.2062 -5.1866 -5.1866 -5.1646 -5.1646 -4.9794 -4.9794 -3.7773 -3.7773 -3.7531 -3.7531 -3.7377 -3.7377 -3.7299 -3.7299 -3.7206 -3.7206 -3.7098 -3.7098 -0.7888 -0.7888 -0.6815 -0.6815 -0.6290 -0.6290 -0.3172 -0.3172 0.2037 0.2037 0.4225 0.4225 0.6820 0.6820 0.7433 0.7433 1.0339 1.0339 1.2608 1.2608 1.3406 1.3406 1.4218 1.4218 1.4726 1.4726 1.6058 1.6058 1.6772 1.6772 1.7599 1.7599 1.8290 1.8290 1.9730 1.9730 2.1136 2.1136 2.1375 2.1375 2.2100 2.2100 2.3827 2.3827 2.5810 2.5810 2.6518 2.6518 2.7257 2.7257 2.7862 2.7862 3.1040 3.1040 4.7138 4.7138 5.5325 5.5325 5.6673 5.6673 6.5521 6.5521 6.8733 6.8733 6.9032 6.9032 7.9518 7.9518 8.0023 8.0023 8.0600 8.0600 8.1238 8.1238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 52221 PWs) bands (ev): -16.4534 -16.4534 -16.4216 -16.4216 -16.4216 -16.4216 -9.1592 -9.1592 -9.1589 -9.1589 -8.6573 -8.6573 -8.4618 -8.4618 -8.4574 -8.4574 -8.4464 -8.4464 -8.3635 -8.3635 -8.3633 -8.3633 -8.2264 -8.2264 -5.2290 -5.2290 -5.2278 -5.2278 -5.1683 -5.1683 -5.1355 -5.1355 -5.1115 -5.1115 -3.7511 -3.7511 -3.7376 -3.7376 -3.7279 -3.7279 -3.7206 -3.7206 -3.7172 -3.7172 -3.7123 -3.7123 -0.6681 -0.6681 -0.6625 -0.6625 -0.5974 -0.5974 -0.4565 -0.4565 0.2618 0.2618 0.3295 0.3295 0.6277 0.6277 0.7427 0.7427 0.9152 0.9152 1.2798 1.2798 1.4240 1.4240 1.4781 1.4781 1.5940 1.5940 1.5968 1.5968 1.6331 1.6331 1.6822 1.6822 1.7231 1.7231 1.8138 1.8138 1.9666 1.9666 2.1600 2.1600 2.1803 2.1803 2.3050 2.3050 2.4900 2.4900 2.5749 2.5749 2.6437 2.6437 2.9535 2.9535 2.9566 2.9566 4.7959 4.7959 5.5904 5.5904 5.7044 5.7044 6.8235 6.8235 6.8318 6.8318 6.9638 6.9638 8.3044 8.3044 8.3091 8.3091 8.3397 8.3397 8.6039 8.6041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2706 ( 52167 PWs) bands (ev): -16.4534 -16.4534 -16.4216 -16.4216 -16.4216 -16.4216 -9.1581 -9.1581 -9.1579 -9.1579 -8.6404 -8.6404 -8.4959 -8.4959 -8.4917 -8.4917 -8.4820 -8.4820 -8.3275 -8.3275 -8.3270 -8.3270 -8.2068 -8.2068 -5.2421 -5.2421 -5.2395 -5.2395 -5.1793 -5.1793 -5.1203 -5.1203 -5.1035 -5.1035 -3.7512 -3.7512 -3.7390 -3.7390 -3.7312 -3.7312 -3.7192 -3.7192 -3.7179 -3.7179 -3.7084 -3.7084 -0.8458 -0.8458 -0.6278 -0.6278 -0.6045 -0.6045 -0.0901 -0.0901 0.1846 0.1846 0.2205 0.2205 0.6926 0.6926 0.7780 0.7780 0.9521 0.9521 1.1237 1.1237 1.3036 1.3036 1.4070 1.4070 1.5003 1.5003 1.6271 1.6271 1.6650 1.6650 1.7289 1.7289 1.7658 1.7658 1.8825 1.8825 1.9611 1.9611 2.2824 2.2824 2.2844 2.2844 2.3212 2.3212 2.4425 2.4425 2.4608 2.4608 2.5355 2.5355 2.9591 2.9591 2.9932 2.9932 5.2263 5.2263 5.4613 5.4613 5.5468 5.5468 6.4280 6.4280 6.9458 6.9458 7.0569 7.0569 8.3999 8.3999 8.4219 8.4219 8.4380 8.4381 8.4970 8.4971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.2706 ( 52198 PWs) bands (ev): -16.4534 -16.4534 -16.4221 -16.4221 -16.4212 -16.4212 -9.2353 -9.2353 -9.1310 -9.1310 -8.5785 -8.5785 -8.5059 -8.5059 -8.4893 -8.4893 -8.4453 -8.4453 -8.3901 -8.3901 -8.2622 -8.2622 -8.2023 -8.2023 -5.4215 -5.4215 -5.2073 -5.2073 -5.1884 -5.1884 -5.1646 -5.1646 -4.9797 -4.9797 -3.7723 -3.7723 -3.7558 -3.7558 -3.7438 -3.7438 -3.7298 -3.7298 -3.7191 -3.7191 -3.7073 -3.7073 -0.8853 -0.8853 -0.6712 -0.6712 -0.5775 -0.5775 -0.0652 -0.0652 0.0462 0.0462 0.3149 0.3149 0.6005 0.6005 0.8504 0.8504 1.0414 1.0414 1.2532 1.2532 1.2778 1.2778 1.3647 1.3647 1.5081 1.5081 1.6387 1.6387 1.7632 1.7632 1.7924 1.7924 1.8836 1.8836 1.9349 1.9349 2.0542 2.0542 2.2182 2.2182 2.2937 2.2937 2.3752 2.3752 2.4621 2.4621 2.5724 2.5724 2.6490 2.6490 2.8139 2.8139 3.1610 3.1610 5.0462 5.0462 5.3409 5.3409 5.5034 5.5034 6.3906 6.3906 6.9004 6.9004 7.1055 7.1055 7.8186 7.8186 7.9574 7.9574 8.0038 8.0038 8.2342 8.2342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9228 ev ! total energy = -459.54259245 Ry Harris-Foulkes estimate = -459.54259244 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.07034836 Ry hartree contribution = 45.12999113 Ry xc contribution = -185.40725282 Ry ewald contribution = -303.19498240 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs3Sb2I9.save init_run : 4.26s CPU 4.55s WALL ( 1 calls) electrons : 133.76s CPU 136.80s WALL ( 1 calls) Called by init_run: wfcinit : 3.05s CPU 3.17s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 113.85s CPU 114.71s WALL ( 10 calls) sum_band : 15.15s CPU 16.19s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.15s WALL ( 10 calls) newd : 4.89s CPU 5.89s WALL ( 10 calls) mix_rho : 0.11s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.68s WALL ( 147 calls) cegterg : 102.29s CPU 102.83s WALL ( 70 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.96s WALL ( 70 calls) addusdens : 1.21s CPU 2.17s WALL ( 10 calls) Called by *egterg: h_psi : 70.67s CPU 71.15s WALL ( 462 calls) s_psi : 7.41s CPU 7.38s WALL ( 462 calls) g_psi : 0.15s CPU 0.15s WALL ( 385 calls) cdiaghg : 12.41s CPU 12.49s WALL ( 448 calls) cegterg:over : 5.22s CPU 5.20s WALL ( 385 calls) cegterg:upda : 5.16s CPU 5.13s WALL ( 385 calls) cegterg:last : 1.50s CPU 1.50s WALL ( 70 calls) cdiaghg:chol : 0.58s CPU 0.59s WALL ( 448 calls) cdiaghg:inve : 0.41s CPU 0.44s WALL ( 448 calls) cdiaghg:para : 0.90s CPU 0.88s WALL ( 896 calls) Called by h_psi: h_psi:vloc : 54.82s CPU 55.25s WALL ( 462 calls) h_psi:vnl : 15.42s CPU 15.48s WALL ( 462 calls) add_vuspsi : 8.30s CPU 8.31s WALL ( 462 calls) General routines calbec : 9.44s CPU 9.50s WALL ( 532 calls) fft : 0.25s CPU 0.27s WALL ( 192 calls) fftw : 61.37s CPU 61.86s WALL ( 111140 calls) Parallel routines fft_scatter : 25.05s CPU 25.21s WALL ( 111332 calls) PWSCF : 2m26.84s CPU 2m32.15s WALL This run was terminated on: 14:34:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=