Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:17:52 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 7 2 1530 577 88 Max 15 8 3 1561 606 109 Sum 1045 559 163 111183 42745 6837 bravais-lattice index = 14 lattice parameter (alat) = 7.9368 a.u. unit-cell volume = 1748.4434 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 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)= 7.936849 celldm(2)= 1.000000 celldm(3)= 4.038095 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 4.038095 ) 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 0.247642 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 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. # 3 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 Ge 4.00 72.64000 Ge( 1.00) 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 0.0825472), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0825472), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0825472), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0825472), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0825472), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.0825472), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.0825472), 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: 111183 G-vectors FFT dimensions: ( 40, 40, 160) Smooth grid: 42745 G-vectors FFT dimensions: ( 30, 30, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 160, 58) NL pseudopotentials 0.32 Mb ( 80, 266) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1532) G-vector shells 0.01 Mb ( 699) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 160, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.47 Mb ( 266, 2, 58) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 47.99634, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 6.2 secs total energy = -205.47654982 Ry Harris-Foulkes estimate = -206.14986136 Ry estimated scf accuracy < 0.77639088 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 7.4 total cpu time spent up to now is 10.9 secs total energy = -200.16116253 Ry Harris-Foulkes estimate = -214.78704487 Ry estimated scf accuracy < 179.03578290 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 8.1 total cpu time spent up to now is 16.0 secs total energy = -206.10340422 Ry Harris-Foulkes estimate = -206.15574388 Ry estimated scf accuracy < 0.18788476 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 3.2 total cpu time spent up to now is 18.6 secs total energy = -206.12997229 Ry Harris-Foulkes estimate = -206.14117146 Ry estimated scf accuracy < 0.04300896 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-05, avg # of iterations = 2.3 total cpu time spent up to now is 20.9 secs total energy = -206.13571767 Ry Harris-Foulkes estimate = -206.13690384 Ry estimated scf accuracy < 0.01007913 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 2.8 total cpu time spent up to now is 23.2 secs total energy = -206.13650136 Ry Harris-Foulkes estimate = -206.13672057 Ry estimated scf accuracy < 0.00088136 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 5.8 total cpu time spent up to now is 26.9 secs total energy = -206.13667883 Ry Harris-Foulkes estimate = -206.13674288 Ry estimated scf accuracy < 0.00045135 Ry iteration # 8 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-07, avg # of iterations = 1.4 total cpu time spent up to now is 28.9 secs total energy = -206.13670481 Ry Harris-Foulkes estimate = -206.13670872 Ry estimated scf accuracy < 0.00001235 Ry iteration # 9 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 4.2 total cpu time spent up to now is 32.1 secs total energy = -206.13670860 Ry Harris-Foulkes estimate = -206.13671083 Ry estimated scf accuracy < 0.00001480 Ry iteration # 10 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 1.9 total cpu time spent up to now is 34.2 secs total energy = -206.13670933 Ry Harris-Foulkes estimate = -206.13670943 Ry estimated scf accuracy < 0.00000064 Ry iteration # 11 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 4.2 total cpu time spent up to now is 37.2 secs total energy = -206.13670951 Ry Harris-Foulkes estimate = -206.13670953 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 2.6 total cpu time spent up to now is 39.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5343 PWs) bands (ev): -7.3018 -7.3018 -6.4721 -6.4721 -5.8232 -5.8232 -4.8333 -4.8333 -4.3488 -4.3488 -2.7553 -2.7553 -1.4530 -1.4530 0.4491 0.4491 0.6857 0.6857 3.6119 3.6119 4.1695 4.1695 4.3814 4.3814 4.3994 4.3994 4.6118 4.6118 4.6699 4.6699 4.8861 4.8861 5.1561 5.1561 5.6198 5.6198 5.9620 5.9620 5.9873 5.9873 6.1724 6.1724 6.2332 6.2332 6.2382 6.2382 6.6353 6.6353 6.8348 6.8348 7.1343 7.1343 7.3016 7.3016 7.4558 7.4558 8.1014 8.1014 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 0.5502 0.5502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0825 ( 5320 PWs) bands (ev): -7.3013 -7.3013 -6.4810 -6.4810 -5.7868 -5.7868 -4.9582 -4.9582 -4.1873 -4.1873 -2.9105 -2.9105 -1.2231 -1.2231 -0.0145 -0.0145 1.0542 1.0542 3.5548 3.5548 4.1514 4.1514 4.2483 4.2483 4.3814 4.3814 4.5816 4.5816 4.8858 4.8858 5.0026 5.0026 5.1564 5.1564 5.5059 5.5059 5.8252 5.8252 5.9427 5.9427 6.2752 6.2752 6.3465 6.3465 6.3673 6.3673 6.4866 6.4866 6.8370 6.8370 6.9947 6.9947 7.3809 7.3809 7.6398 7.6398 7.9631 7.9631 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 0.5089 0.5089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5322 PWs) bands (ev): -6.9162 -6.9162 -6.1171 -6.1171 -5.5257 -5.5257 -4.5720 -4.5720 -4.0656 -4.0656 -2.6613 -2.6613 -1.5304 -1.5304 -0.2315 -0.2315 0.0456 0.0456 2.1036 2.1036 2.9035 2.9035 3.1705 3.1705 3.4951 3.4951 3.8077 3.8077 3.9857 3.9857 4.2377 4.2377 4.5405 4.5405 4.6686 4.6686 5.3003 5.3003 5.4211 5.4211 5.7175 5.7175 6.1067 6.1067 6.4912 6.4912 6.8127 6.8127 6.9495 6.9495 7.5244 7.5244 7.6441 7.6441 8.2913 8.2913 8.8884 8.8884 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 0.8609 0.8609 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0825 ( 5337 PWs) bands (ev): -6.9157 -6.9157 -6.1253 -6.1253 -5.4961 -5.4961 -4.6659 -4.6659 -3.9450 -3.9450 -2.7692 -2.7692 -1.4078 -1.4078 -0.3763 -0.3763 0.1237 0.1237 2.1028 2.1028 2.9234 2.9234 3.1999 3.1999 3.5281 3.5281 3.7866 3.7866 3.8532 3.8532 4.1900 4.1900 4.5423 4.5423 4.7346 4.7346 5.4060 5.4060 5.5675 5.5675 5.8776 5.8776 6.0300 6.0300 6.1756 6.1756 6.4600 6.4600 7.0455 7.0455 7.8184 7.8184 7.9838 7.9838 8.2701 8.2701 8.6203 8.6203 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 ( 5338 PWs) bands (ev): -5.8845 -5.8845 -5.2492 -5.2492 -5.0024 -5.0024 -3.9943 -3.9943 -3.5570 -3.5570 -3.1607 -3.1607 -2.3863 -2.3863 -0.9989 -0.9989 -0.9191 -0.9191 0.5460 0.5460 1.8181 1.8181 2.1990 2.1990 2.6530 2.6530 2.6819 2.6819 3.1936 3.1936 3.5937 3.5937 3.8889 3.8889 4.1592 4.1592 4.3639 4.3639 4.7739 4.7739 5.3503 5.3503 5.4250 5.4250 5.8118 5.8118 6.0540 6.0540 7.1718 7.1718 7.6249 7.6249 7.9265 7.9265 8.4021 8.4021 8.7770 8.7770 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 0.0825 ( 5356 PWs) bands (ev): -5.8843 -5.8843 -5.2532 -5.2532 -4.9970 -4.9970 -3.9955 -3.9955 -3.5655 -3.5655 -3.1520 -3.1520 -2.3814 -2.3814 -1.0731 -1.0731 -0.8493 -0.8493 0.5570 0.5570 1.7765 1.7765 2.1874 2.1874 2.6432 2.6432 2.7428 2.7428 3.1996 3.1996 3.6062 3.6062 3.9148 3.9148 4.1340 4.1340 4.3209 4.3209 4.9229 4.9229 5.1073 5.1073 5.4012 5.4012 5.7519 5.7519 6.3776 6.3776 7.0385 7.0385 7.5224 7.5224 7.9037 7.9037 8.5405 8.5405 8.8576 8.8576 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 0.3464-0.0000 ( 5317 PWs) bands (ev): -6.1940 -6.1940 -5.4830 -5.4830 -5.0668 -5.0668 -4.1318 -4.1318 -3.6424 -3.6424 -2.7284 -2.7284 -2.2557 -2.2557 -0.8971 -0.8971 -0.8207 -0.8207 1.3420 1.3420 1.4508 1.4508 2.3679 2.3679 2.4933 2.4933 2.7307 2.7307 3.3449 3.3449 3.5250 3.5250 3.6490 3.6490 4.5605 4.5605 4.6762 4.6762 4.8256 4.8256 5.1845 5.1845 5.5482 5.5482 6.0797 6.0797 6.5468 6.5468 7.3276 7.3276 7.7375 7.7375 7.7544 7.7544 8.8339 8.8339 9.3155 9.3155 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 0.0825 ( 5344 PWs) bands (ev): -6.1936 -6.1936 -5.4885 -5.4885 -5.0546 -5.0546 -4.1597 -4.1597 -3.6111 -3.6111 -2.7454 -2.7454 -2.2484 -2.2484 -0.9096 -0.9096 -0.8091 -0.8091 1.3352 1.3352 1.4446 1.4446 2.3790 2.3790 2.5285 2.5285 2.7351 2.7351 3.2455 3.2455 3.5611 3.5611 3.9034 3.9034 4.1062 4.1062 4.6025 4.6025 4.9069 4.9069 5.4164 5.4164 5.6291 5.6291 6.1714 6.1714 6.4002 6.4002 7.3768 7.3768 7.5640 7.5640 7.8733 7.8733 8.6546 8.6546 9.0860 9.0860 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 ( 5377 PWs) bands (ev): -5.2991 -5.2991 -4.8805 -4.8805 -4.8368 -4.8368 -3.6645 -3.6645 -3.4590 -3.4590 -3.3509 -3.3509 -2.8810 -2.8810 -1.3300 -1.3300 -1.2968 -1.2968 0.6277 0.6277 1.5039 1.5039 1.6007 1.6007 1.7871 1.7871 2.6593 2.6593 2.9139 2.9139 3.1630 3.1630 3.4921 3.4921 3.6185 3.6185 3.8165 3.8165 4.9668 4.9668 5.4286 5.4286 5.5007 5.5007 5.6347 5.6347 5.9552 5.9552 7.1620 7.1620 7.8705 7.8705 7.9862 7.9862 8.7967 8.7967 9.0263 9.0263 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 0.0825 ( 5367 PWs) bands (ev): -5.2991 -5.2991 -4.8799 -4.8799 -4.8374 -4.8374 -3.6634 -3.6634 -3.4686 -3.4686 -3.3396 -3.3396 -2.8844 -2.8844 -1.3287 -1.3287 -1.2972 -1.2972 0.6119 0.6119 1.5183 1.5183 1.6161 1.6161 1.8883 1.8883 2.5625 2.5625 2.7632 2.7632 2.8820 2.8820 3.6690 3.6690 4.0390 4.0390 4.1519 4.1519 4.5719 4.5719 4.8924 4.8924 5.3598 5.3598 6.0047 6.0047 6.1949 6.1949 7.3439 7.3439 7.5233 7.5233 7.9371 7.9371 9.1516 9.1516 9.3517 9.3517 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 0.2309-0.0825 ( 5337 PWs) bands (ev): -6.9157 -6.9157 -6.1249 -6.1249 -5.4980 -5.4980 -4.6584 -4.6584 -3.9590 -3.9590 -2.7454 -2.7454 -1.4623 -1.4623 -0.2320 -0.2320 0.0151 0.0151 2.1058 2.1058 2.8951 2.8951 3.1633 3.1633 3.4977 3.4977 3.8542 3.8542 3.9863 3.9863 4.2695 4.2695 4.4349 4.4349 4.7019 4.7019 5.3161 5.3161 5.4927 5.4927 5.7789 5.7789 6.0170 6.0170 6.2917 6.2917 6.8125 6.8125 6.9742 6.9742 7.6330 7.6330 7.8892 7.8892 8.1423 8.1423 8.6575 8.6575 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 0.8625 0.8625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0825 ( 5356 PWs) bands (ev): -5.8843 -5.8843 -5.2517 -5.2517 -4.9995 -4.9995 -3.9918 -3.9918 -3.5632 -3.5632 -3.1626 -3.1626 -2.3745 -2.3745 -1.0524 -1.0524 -0.8736 -0.8736 0.5633 0.5633 1.6986 1.6986 2.2110 2.2110 2.6680 2.6680 3.0214 3.0214 3.2289 3.2289 3.4547 3.4547 3.5757 3.5757 4.1392 4.1392 4.5026 4.5026 4.7183 4.7183 5.0606 5.0606 5.6479 5.6479 6.0133 6.0133 6.6804 6.6804 6.8945 6.8945 7.1404 7.1404 7.3912 7.3912 8.7440 8.7440 8.8792 8.8792 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 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8375 ev ! total energy = -206.13670952 Ry Harris-Foulkes estimate = -206.13670952 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 30.27476470 Ry hartree contribution = 8.42207381 Ry xc contribution = -120.53213438 Ry ewald contribution = -124.30121685 Ry smearing contrib. (-TS) = -0.00019679 Ry convergence has been achieved in 12 iterations Writing output data file Ge2Sb2Te5.save init_run : 1.23s CPU 1.32s WALL ( 1 calls) electrons : 35.19s CPU 35.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.77s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 29.20s CPU 29.63s WALL ( 12 calls) sum_band : 4.56s CPU 4.62s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.07s WALL ( 13 calls) newd : 1.32s CPU 1.31s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 300 calls) cegterg : 28.35s CPU 28.80s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.11s WALL ( 144 calls) addusdens : 0.55s CPU 0.55s WALL ( 12 calls) Called by *egterg: h_psi : 16.30s CPU 16.84s WALL ( 718 calls) s_psi : 1.15s CPU 1.15s WALL ( 718 calls) g_psi : 0.01s CPU 0.02s WALL ( 562 calls) cdiaghg : 9.58s CPU 9.27s WALL ( 706 calls) cegterg:over : 1.00s CPU 0.93s WALL ( 562 calls) cegterg:upda : 0.38s CPU 0.50s WALL ( 562 calls) cegterg:last : 0.17s CPU 0.26s WALL ( 168 calls) cdiaghg:chol : 0.38s CPU 0.36s WALL ( 706 calls) cdiaghg:inve : 0.12s CPU 0.17s WALL ( 706 calls) cdiaghg:para : 0.43s CPU 0.56s WALL ( 1412 calls) Called by h_psi: h_psi:vloc : 13.60s CPU 14.18s WALL ( 718 calls) h_psi:vnl : 2.70s CPU 2.64s WALL ( 718 calls) add_vuspsi : 1.47s CPU 1.40s WALL ( 718 calls) General routines calbec : 1.66s CPU 1.61s WALL ( 862 calls) fft : 0.18s CPU 0.19s WALL ( 387 calls) ffts : 0.02s CPU 0.03s WALL ( 100 calls) fftw : 15.31s CPU 16.05s WALL ( 118444 calls) interpolate : 0.05s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 11.67s CPU 12.30s WALL ( 118931 calls) PWSCF : 40.12s CPU 41.66s WALL This run was terminated on: 22:18:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=