Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:32:11 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 14 8 2 1632 630 94 Max 15 9 3 1669 657 119 Sum 1069 583 163 119241 46181 7367 bravais-lattice index = 14 lattice parameter (alat) = 8.0729 a.u. unit-cell volume = 1880.6840 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 32.0000 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)= 8.072909 celldm(2)= 1.000000 celldm(3)= 4.127575 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 4.127575 ) 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 0.242273 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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) Te 6.00 127.60000 Te( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0807577), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0807577), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0807577), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0807577), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0807577), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.0807577), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.0807577), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 119241 G-vectors FFT dimensions: ( 40, 40, 180) Smooth grid: 46181 G-vectors FFT dimensions: ( 30, 30, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 152, 58) NL pseudopotentials 0.35 Mb ( 76, 306) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1634) G-vector shells 0.01 Mb ( 756) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 152, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.54 Mb ( 306, 2, 58) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 47.99584, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 4.2 total cpu time spent up to now is 9.8 secs total energy = -205.10914121 Ry Harris-Foulkes estimate = -205.16849119 Ry estimated scf accuracy < 0.10102289 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 5.2 total cpu time spent up to now is 14.7 secs total energy = -204.64851240 Ry Harris-Foulkes estimate = -205.49804319 Ry estimated scf accuracy < 8.92189759 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 5.4 total cpu time spent up to now is 19.2 secs total energy = -205.14159494 Ry Harris-Foulkes estimate = -205.17641669 Ry estimated scf accuracy < 0.20165679 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 2.4 total cpu time spent up to now is 22.0 secs total energy = -205.15287676 Ry Harris-Foulkes estimate = -205.16296947 Ry estimated scf accuracy < 0.03079917 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-05, avg # of iterations = 3.4 total cpu time spent up to now is 24.9 secs total energy = -205.15686749 Ry Harris-Foulkes estimate = -205.16087117 Ry estimated scf accuracy < 0.01615277 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 2.2 total cpu time spent up to now is 27.5 secs total energy = -205.15871422 Ry Harris-Foulkes estimate = -205.15923621 Ry estimated scf accuracy < 0.00268513 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-06, avg # of iterations = 5.1 total cpu time spent up to now is 30.4 secs total energy = -205.15899202 Ry Harris-Foulkes estimate = -205.15901186 Ry estimated scf accuracy < 0.00017371 Ry iteration # 8 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 4.2 total cpu time spent up to now is 33.8 secs total energy = -205.15902888 Ry Harris-Foulkes estimate = -205.15903278 Ry estimated scf accuracy < 0.00000827 Ry iteration # 9 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.9 total cpu time spent up to now is 37.3 secs total energy = -205.15903221 Ry Harris-Foulkes estimate = -205.15903232 Ry estimated scf accuracy < 0.00000045 Ry iteration # 10 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 40.1 secs total energy = -205.15903230 Ry Harris-Foulkes estimate = -205.15903232 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 3.0 total cpu time spent up to now is 43.0 secs total energy = -205.15903232 Ry Harris-Foulkes estimate = -205.15903232 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 3.8 total cpu time spent up to now is 46.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5777 PWs) bands (ev): -6.6526 -6.6526 -6.2744 -6.2744 -5.5802 -5.5802 -4.9267 -4.9267 -4.7502 -4.7502 -2.2346 -2.2346 -1.5118 -1.5118 -0.1596 -0.1596 0.8519 0.8519 3.7414 3.7414 4.0270 4.0270 4.4545 4.4545 4.5792 4.5792 4.7442 4.7442 4.7812 4.7812 4.8467 4.8467 5.0834 5.0834 5.3063 5.3063 5.4540 5.4540 5.5938 5.5938 5.6275 5.6275 5.8677 5.8677 6.1051 6.1051 6.3971 6.3971 6.9106 6.9106 7.1518 7.1518 7.4954 7.4954 7.5555 7.5555 7.6959 7.6959 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0808 ( 5778 PWs) bands (ev): -6.6482 -6.6482 -6.2928 -6.2928 -5.4715 -5.4715 -5.1771 -5.1771 -4.5687 -4.5687 -2.4020 -2.4020 -1.1438 -1.1438 -0.5274 -0.5274 1.0381 1.0381 3.5599 3.5599 4.1246 4.1246 4.3673 4.3673 4.6617 4.6617 4.7446 4.7446 4.8459 4.8459 4.9427 4.9427 5.1089 5.1089 5.2709 5.2709 5.4370 5.4370 5.4417 5.4417 5.6474 5.6474 5.8198 5.8198 6.2045 6.2045 6.4290 6.4290 6.8890 6.8890 7.2342 7.2342 7.2568 7.2568 7.7368 7.7368 7.8500 7.8504 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5749 PWs) bands (ev): -6.2955 -6.2955 -5.9430 -5.9430 -5.2173 -5.2173 -4.6893 -4.6893 -4.3859 -4.3859 -2.2410 -2.2410 -1.5151 -1.5151 -0.7423 -0.7423 0.2305 0.2305 2.4187 2.4187 2.7760 2.7760 3.2025 3.2025 3.3648 3.3648 3.6644 3.6644 3.7995 3.7995 4.0252 4.0252 4.5128 4.5128 4.7629 4.7629 4.9232 4.9232 5.2827 5.2827 5.3691 5.3691 5.4821 5.4821 6.0187 6.0187 6.7096 6.7096 7.1147 7.1147 7.4617 7.4617 7.5624 7.5624 8.2546 8.2546 8.3789 8.3789 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0808 ( 5752 PWs) bands (ev): -6.2919 -6.2919 -5.9572 -5.9572 -5.1223 -5.1223 -4.8697 -4.8697 -4.2717 -4.2717 -2.3247 -2.3247 -1.3912 -1.3912 -0.7982 -0.7982 0.2225 0.2225 2.4207 2.4207 2.8055 2.8055 3.1115 3.1115 3.3377 3.3377 3.7592 3.7592 3.8318 3.8318 4.0840 4.0840 4.5573 4.5573 4.7162 4.7162 4.8909 4.8909 5.0127 5.0127 5.4245 5.4245 5.7323 5.7323 5.8932 5.8932 6.6454 6.6454 7.1498 7.1498 7.5553 7.5553 7.7662 7.7662 7.9831 7.9831 8.3854 8.3854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5746 PWs) bands (ev): -5.3484 -5.3484 -5.1472 -5.1472 -4.5976 -4.5976 -3.9632 -3.9632 -3.5117 -3.5117 -2.8346 -2.8346 -2.3311 -2.3311 -1.7726 -1.7726 -1.1612 -1.1612 1.0040 1.0040 1.8018 1.8018 2.2392 2.2392 2.5129 2.5129 3.0501 3.0501 3.1380 3.1380 3.5250 3.5250 3.7203 3.7203 3.9346 3.9346 4.0963 4.0963 4.3991 4.3991 4.6384 4.6384 5.1043 5.1043 5.5603 5.5603 5.8548 5.8548 7.3912 7.3912 7.5574 7.5574 7.7927 7.7927 7.8943 7.8944 8.3366 8.3366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0808 ( 5754 PWs) bands (ev): -5.3472 -5.3472 -5.1495 -5.1495 -4.5962 -4.5962 -3.9578 -3.9578 -3.5217 -3.5217 -2.8435 -2.8435 -2.2870 -2.2870 -1.8181 -1.8181 -1.1463 -1.1463 1.0675 1.0675 1.5381 1.5381 2.4943 2.4943 2.8127 2.8127 2.9627 2.9627 3.0994 3.0994 3.2952 3.2952 3.4997 3.4997 3.8781 3.8781 4.1848 4.1848 4.5880 4.5880 4.6110 4.6110 5.1082 5.1082 5.4874 5.4874 6.4572 6.4572 6.8582 6.8582 7.1733 7.1733 7.4477 7.4477 8.2088 8.2088 8.6562 8.6562 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5733 PWs) bands (ev): -5.6314 -5.6314 -5.3565 -5.3565 -4.6618 -4.6618 -4.2089 -4.2089 -3.7241 -3.7241 -2.5056 -2.5056 -2.1143 -2.1143 -1.4026 -1.4026 -0.9187 -0.9187 1.6787 1.6787 1.8153 1.8153 2.2549 2.2549 2.4060 2.4060 2.7695 2.7695 2.9951 2.9951 3.2915 3.2915 3.3000 3.3000 4.2220 4.2220 4.2928 4.2928 4.8038 4.8038 4.9733 4.9733 5.2305 5.2305 5.7739 5.7739 6.2401 6.2401 7.3620 7.3620 7.6280 7.6280 7.7970 7.7970 8.6184 8.6184 8.6847 8.6847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0808 ( 5738 PWs) bands (ev): -5.6289 -5.6289 -5.3639 -5.3639 -4.6310 -4.6310 -4.2609 -4.2609 -3.6899 -3.6899 -2.5258 -2.5258 -2.0998 -2.0998 -1.4065 -1.4065 -0.9172 -0.9172 1.6693 1.6693 1.7909 1.7909 2.2528 2.2528 2.5056 2.5056 2.8008 2.8008 2.9093 2.9093 3.2445 3.2445 3.4836 3.4836 3.7802 3.7802 4.4886 4.4886 4.7633 4.7633 5.0531 5.0531 5.4542 5.4542 5.8803 5.8803 5.9698 5.9698 7.3439 7.3439 7.6177 7.6177 7.8910 7.8910 8.3256 8.3256 8.5798 8.5798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5740 PWs) bands (ev): -4.7970 -4.7970 -4.7839 -4.7839 -4.5187 -4.5187 -3.1939 -3.1939 -3.1702 -3.1702 -3.0402 -3.0402 -2.7780 -2.7780 -2.3097 -2.3097 -1.9342 -1.9342 1.1293 1.1293 1.6105 1.6105 1.8661 1.8661 1.9512 1.9512 2.5403 2.5403 2.8183 2.8183 2.8587 2.8587 3.0532 3.0532 3.3834 3.3834 3.4421 3.4421 4.7504 4.7504 5.1271 5.1271 5.2073 5.2073 5.2715 5.2715 5.5594 5.5594 7.1252 7.1252 7.9172 7.9172 8.0554 8.0554 8.3608 8.3608 8.4389 8.4389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0808 ( 5755 PWs) bands (ev): -4.7969 -4.7969 -4.7840 -4.7840 -4.5187 -4.5187 -3.2093 -3.2093 -3.1621 -3.1621 -3.0214 -3.0214 -2.7924 -2.7924 -2.3072 -2.3072 -1.9340 -1.9340 1.0765 1.0765 1.7999 1.7999 1.8959 1.8959 2.0076 2.0076 2.2887 2.2887 2.5515 2.5515 2.7083 2.7083 3.1665 3.1665 3.7493 3.7493 3.9328 3.9328 4.3686 4.3686 4.5407 4.5407 5.0392 5.0392 5.6888 5.6888 5.8042 5.8042 7.3820 7.3820 7.5005 7.5005 7.8181 7.8181 8.7754 8.7755 8.9349 8.9363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0808 ( 5752 PWs) bands (ev): -6.2917 -6.2917 -5.9579 -5.9579 -5.1104 -5.1104 -4.8883 -4.8883 -4.2611 -4.2611 -2.3516 -2.3516 -1.2754 -1.2754 -0.9198 -0.9198 0.2542 0.2542 2.3937 2.3937 2.9048 2.9048 3.1660 3.1660 3.3160 3.3160 3.5940 3.5940 3.7772 3.7772 4.0444 4.0444 4.4765 4.4765 4.7880 4.7880 5.1340 5.1340 5.2280 5.2280 5.3913 5.3913 5.5764 5.5764 5.9142 5.9142 6.2726 6.2726 7.2936 7.2936 7.6906 7.6906 7.8797 7.8797 8.1627 8.1627 8.3237 8.3237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0808 ( 5754 PWs) bands (ev): -5.3463 -5.3463 -5.1518 -5.1518 -4.5913 -4.5913 -3.9672 -3.9672 -3.5190 -3.5190 -2.8214 -2.8214 -2.3213 -2.3213 -1.8052 -1.8052 -1.1423 -1.1423 1.0319 1.0319 1.6899 1.6899 2.2806 2.2806 2.5841 2.5841 3.0441 3.0441 3.1814 3.1814 3.6020 3.6020 3.6538 3.6538 3.7797 3.7797 4.1113 4.1113 4.4161 4.4161 4.7283 4.7283 5.1373 5.1373 5.2749 5.2749 6.1911 6.1911 7.0833 7.0833 7.5310 7.5310 7.8282 7.8282 8.1122 8.1122 8.4701 8.4701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7837 ev ! total energy = -205.15903232 Ry Harris-Foulkes estimate = -205.15903232 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 32.81704210 Ry hartree contribution = 6.71086052 Ry xc contribution = -123.13557993 Ry ewald contribution = -121.55134596 Ry smearing contrib. (-TS) = -0.00000904 Ry convergence has been achieved in 12 iterations Writing output data file Sb2Te.save init_run : 1.26s CPU 1.36s WALL ( 1 calls) electrons : 42.06s CPU 42.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.86s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 34.78s CPU 35.20s WALL ( 13 calls) sum_band : 5.65s CPU 5.71s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 1.51s CPU 1.54s WALL ( 13 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 324 calls) cegterg : 33.77s CPU 34.14s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.51s WALL ( 156 calls) addusdens : 0.59s CPU 0.61s WALL ( 13 calls) Called by *egterg: h_psi : 19.54s CPU 19.86s WALL ( 751 calls) s_psi : 1.39s CPU 1.41s WALL ( 751 calls) g_psi : 0.01s CPU 0.02s WALL ( 583 calls) cdiaghg : 11.03s CPU 11.10s WALL ( 727 calls) cegterg:over : 1.14s CPU 1.09s WALL ( 583 calls) cegterg:upda : 0.67s CPU 0.60s WALL ( 583 calls) cegterg:last : 0.18s CPU 0.20s WALL ( 160 calls) cdiaghg:chol : 0.40s CPU 0.41s WALL ( 727 calls) cdiaghg:inve : 0.25s CPU 0.25s WALL ( 727 calls) cdiaghg:para : 0.66s CPU 0.72s WALL ( 1454 calls) Called by h_psi: h_psi:vloc : 16.37s CPU 16.61s WALL ( 751 calls) h_psi:vnl : 3.16s CPU 3.23s WALL ( 751 calls) add_vuspsi : 1.74s CPU 1.69s WALL ( 751 calls) General routines calbec : 1.92s CPU 2.03s WALL ( 907 calls) fft : 0.32s CPU 0.32s WALL ( 397 calls) ffts : 0.05s CPU 0.04s WALL ( 104 calls) fftw : 18.68s CPU 18.91s WALL ( 122320 calls) interpolate : 0.14s CPU 0.12s WALL ( 104 calls) Parallel routines fft_scatter : 15.05s CPU 15.32s WALL ( 122821 calls) PWSCF : 46.91s CPU 48.97s WALL This run was terminated on: 9:33: 0 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=