Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:18 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 14 4 1449 1116 174 Max 18 15 5 1464 1141 193 Sum 625 517 151 52447 40507 6525 bravais-lattice index = 14 lattice parameter (alat) = 7.7176 a.u. unit-cell volume = 1658.0692 (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 = 152.0000 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)= 7.717641 celldm(2)= 1.000000 celldm(3)= 4.165032 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 4.165032 ) 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 0.240094 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) As 5.00 74.92160 As( 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 0.0800314), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0800314), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0800314), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0800314), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0800314), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.0800314), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.0800314), 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: 52447 G-vectors FFT dimensions: ( 32, 32, 128) Smooth grid: 40507 G-vectors FFT dimensions: ( 27, 27, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 294, 58) NL pseudopotentials 0.51 Mb ( 147, 226) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1458) G-vector shells 0.01 Mb ( 738) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 294, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.40 Mb ( 226, 2, 58) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 47.99705, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 26.7 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 = 8.02E-04, avg # of iterations = 1.8 total cpu time spent up to now is 5.9 secs total energy = -206.93778375 Ry Harris-Foulkes estimate = -207.26103501 Ry estimated scf accuracy < 0.38776297 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 5.4 total cpu time spent up to now is 8.6 secs total energy = -203.21147174 Ry Harris-Foulkes estimate = -211.24148455 Ry estimated scf accuracy < 112.03533274 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 7.2 total cpu time spent up to now is 11.7 secs total energy = -207.21313194 Ry Harris-Foulkes estimate = -207.27099809 Ry estimated scf accuracy < 0.29476379 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 2.2 total cpu time spent up to now is 13.3 secs total energy = -207.23747404 Ry Harris-Foulkes estimate = -207.24514824 Ry estimated scf accuracy < 0.05713768 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.2 total cpu time spent up to now is 14.8 secs total energy = -207.24167268 Ry Harris-Foulkes estimate = -207.24405656 Ry estimated scf accuracy < 0.01309684 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 2.0 total cpu time spent up to now is 16.2 secs total energy = -207.24245494 Ry Harris-Foulkes estimate = -207.24268757 Ry estimated scf accuracy < 0.00161508 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 5.6 total cpu time spent up to now is 18.4 secs total energy = -207.24267998 Ry Harris-Foulkes estimate = -207.24269526 Ry estimated scf accuracy < 0.00006300 Ry iteration # 8 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.3 total cpu time spent up to now is 20.3 secs total energy = -207.24269900 Ry Harris-Foulkes estimate = -207.24270466 Ry estimated scf accuracy < 0.00001937 Ry iteration # 9 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 2.2 total cpu time spent up to now is 21.9 secs total energy = -207.24270096 Ry Harris-Foulkes estimate = -207.24270124 Ry estimated scf accuracy < 0.00000110 Ry iteration # 10 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 4.2 total cpu time spent up to now is 24.0 secs total energy = -207.24270138 Ry Harris-Foulkes estimate = -207.24270144 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 2.2 total cpu time spent up to now is 25.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4971 PWs) bands (ev): -7.3205 -7.3205 -7.0840 -7.0840 -6.3766 -6.3766 -5.2217 -5.2217 -4.7465 -4.7465 -2.4772 -2.4772 -2.2186 -2.2186 -0.6505 -0.6505 1.1617 1.1617 3.7637 3.7637 4.0812 4.0812 4.3408 4.3408 4.4534 4.4534 4.5045 4.5045 4.5789 4.5789 5.0421 5.0421 5.1820 5.1820 5.5482 5.5482 5.7143 5.7143 5.7195 5.7195 6.1097 6.1097 6.3295 6.3295 6.4706 6.4706 6.6740 6.6740 6.9724 6.9724 7.3272 7.3272 7.4563 7.4563 7.4811 7.4811 7.9543 7.9543 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 0.0000 0.0800 ( 5002 PWs) bands (ev): -7.3155 -7.3155 -7.0953 -7.0953 -6.3567 -6.3567 -5.2981 -5.2981 -4.6510 -4.6510 -2.7550 -2.7550 -1.8466 -1.8466 -0.8327 -0.8327 1.2503 1.2503 3.6617 3.6617 4.1016 4.1016 4.2389 4.2389 4.5046 4.5046 4.5787 4.5787 4.6421 4.6421 5.0571 5.0571 5.1507 5.1507 5.5478 5.5478 5.6748 5.6748 5.7238 5.7238 6.1415 6.1415 6.2801 6.2801 6.5170 6.5170 6.6193 6.6193 7.0663 7.0663 7.3186 7.3186 7.4581 7.4581 7.5358 7.5358 7.7589 7.7589 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 0.2309-0.0000 ( 5048 PWs) bands (ev): -6.9307 -6.9307 -6.7039 -6.7039 -5.9872 -5.9872 -4.8975 -4.8975 -4.4949 -4.4949 -2.6303 -2.6303 -2.3378 -2.3378 -0.9627 -0.9627 0.4137 0.4137 2.1978 2.1978 2.6912 2.6912 3.3569 3.3569 3.5493 3.5493 3.6393 3.6393 3.8282 3.8282 4.1612 4.1612 4.4610 4.4610 4.8210 4.8210 5.1100 5.1100 5.2474 5.2474 5.5784 5.5784 6.0138 6.0138 6.3848 6.3848 6.7293 6.7293 7.3397 7.3397 7.5986 7.5986 7.7401 7.7401 8.0650 8.0650 8.4392 8.4392 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 0.0800 ( 5047 PWs) bands (ev): -6.9263 -6.9263 -6.7137 -6.7137 -5.9690 -5.9690 -4.9724 -4.9724 -4.4040 -4.4040 -2.7989 -2.7989 -2.1616 -2.1616 -1.0056 -1.0056 0.4166 0.4166 2.1724 2.1724 2.7997 2.7997 3.2769 3.2769 3.5064 3.5064 3.6627 3.6627 3.8451 3.8451 4.0793 4.0793 4.4607 4.4607 4.9014 4.9014 5.0414 5.0414 5.4611 5.4611 5.7119 5.7119 5.9511 5.9511 6.2573 6.2573 6.3290 6.3290 7.5977 7.5977 7.7195 7.7195 7.9493 7.9493 8.1807 8.1807 8.3029 8.3029 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 ( 5084 PWs) bands (ev): -5.8846 -5.8846 -5.7201 -5.7201 -4.9899 -4.9899 -4.3342 -4.3342 -4.1390 -4.1390 -3.5257 -3.5257 -3.3070 -3.3070 -1.6700 -1.6700 -0.7119 -0.7119 1.0308 1.0308 1.6645 1.6645 2.0757 2.0757 2.6905 2.6905 3.0156 3.0156 3.0769 3.0769 3.3678 3.3678 3.6700 3.6700 3.8814 3.8814 4.0769 4.0769 4.7555 4.7555 4.9958 4.9958 5.4070 5.4070 5.6776 5.6776 6.0167 6.0167 7.4410 7.4410 7.7199 7.7199 7.9805 7.9805 8.0934 8.0934 8.3653 8.3653 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 0.0800 ( 5083 PWs) bands (ev): -5.8826 -5.8826 -5.7239 -5.7239 -4.9838 -4.9838 -4.3369 -4.3369 -4.1512 -4.1512 -3.4923 -3.4923 -3.3287 -3.3287 -1.6755 -1.6755 -0.7054 -0.7054 1.0704 1.0704 1.5414 1.5414 2.1584 2.1584 2.7007 2.7007 2.9899 2.9899 3.0876 3.0876 3.4783 3.4783 3.6460 3.6460 3.8196 3.8196 4.0530 4.0530 4.7331 4.7331 4.9879 4.9879 5.3011 5.3011 5.7728 5.7728 6.1450 6.1450 7.2252 7.2252 7.7963 7.7963 7.9836 7.9836 8.0798 8.0798 8.5963 8.5963 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 ( 5089 PWs) bands (ev): -6.1936 -6.1936 -5.9949 -5.9949 -5.2754 -5.2754 -4.3727 -4.3727 -4.1526 -4.1526 -3.1830 -3.1830 -3.0621 -3.0621 -1.2164 -1.2164 -0.7778 -0.7778 1.5484 1.5484 1.9928 1.9928 2.1132 2.1132 2.2760 2.2760 2.6388 2.6388 2.9449 2.9449 3.4474 3.4474 3.5667 3.5667 4.1528 4.1528 4.4235 4.4235 4.7708 4.7708 5.2736 5.2736 5.5039 5.5039 6.0839 6.0839 6.4721 6.4721 7.4871 7.4871 7.7423 7.7423 8.1007 8.1007 8.4626 8.4626 8.9104 8.9104 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 0.0800 ( 5085 PWs) bands (ev): -6.1908 -6.1908 -6.0008 -6.0008 -5.2639 -5.2639 -4.4313 -4.4313 -4.0877 -4.0877 -3.2298 -3.2298 -3.0300 -3.0300 -1.2172 -1.2172 -0.7772 -0.7772 1.5380 1.5380 1.9413 1.9413 2.1326 2.1326 2.3378 2.3378 2.6974 2.6974 2.9639 2.9639 3.2706 3.2706 3.7071 3.7071 3.9684 3.9684 4.4565 4.4565 4.7691 4.7691 5.4091 5.4091 5.5500 5.5500 6.1823 6.1823 6.2981 6.2981 7.4331 7.4331 7.8229 7.8229 8.1741 8.1741 8.3292 8.3292 8.6706 8.6706 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 ( 5085 PWs) bands (ev): -5.1698 -5.1698 -5.1387 -5.1387 -4.4844 -4.4844 -4.3695 -4.3695 -4.2502 -4.2502 -3.8119 -3.8119 -3.7497 -3.7497 -1.8683 -1.8683 -1.2913 -1.2913 1.1973 1.1973 1.3274 1.3274 1.8208 1.8208 1.9635 1.9635 2.5104 2.5104 2.7295 2.7295 2.9287 2.9287 3.1403 3.1403 3.1704 3.1704 3.6396 3.6396 4.7828 4.7828 4.9551 4.9551 5.4562 5.4562 5.7282 5.7282 6.0993 6.0993 7.3375 7.3375 8.0429 8.0429 8.2711 8.2711 8.4581 8.4581 8.5223 8.5223 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 0.0800 ( 5078 PWs) bands (ev): -5.1701 -5.1701 -5.1383 -5.1383 -4.4909 -4.4909 -4.3505 -4.3505 -4.2653 -4.2653 -3.7952 -3.7952 -3.7639 -3.7639 -1.8687 -1.8687 -1.2909 -1.2909 1.0791 1.0791 1.5277 1.5277 1.8518 1.8518 2.0225 2.0225 2.3934 2.3934 2.4859 2.4859 2.6611 2.6611 3.2579 3.2579 3.5548 3.5548 3.9844 3.9844 4.4973 4.4973 4.6914 4.6914 5.2565 5.2565 5.9693 5.9693 6.2683 6.2683 7.5184 7.5184 7.7734 7.7734 7.9766 7.9766 8.7063 8.7063 9.0491 9.0491 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 0.2309-0.0800 ( 5047 PWs) bands (ev): -6.9266 -6.9266 -6.7132 -6.7132 -5.9703 -5.9703 -4.9656 -4.9656 -4.4147 -4.4147 -2.7636 -2.7636 -2.2112 -2.2112 -0.9761 -0.9761 0.4065 0.4065 2.1938 2.1938 2.6958 2.6958 3.2707 3.2707 3.5517 3.5517 3.7002 3.7002 3.8858 3.8858 4.2873 4.2873 4.4820 4.4820 4.6382 4.6382 4.9226 4.9226 5.4224 5.4224 5.7002 5.7002 5.9713 5.9713 6.2276 6.2276 6.7194 6.7194 7.3844 7.3844 7.7521 7.7521 7.8689 7.8689 7.9870 7.9870 8.2649 8.2649 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 0.4619-0.0800 ( 5083 PWs) bands (ev): -5.8837 -5.8837 -5.7216 -5.7216 -4.9906 -4.9906 -4.2862 -4.2862 -4.1989 -4.1989 -3.5060 -3.5060 -3.3113 -3.3113 -1.6747 -1.6747 -0.7091 -0.7091 1.1710 1.1710 1.3198 1.3198 2.4427 2.4427 2.7555 2.7555 2.9641 2.9641 3.1018 3.1018 3.2266 3.2266 3.5009 3.5009 3.7221 3.7221 4.4316 4.4316 4.5624 4.5624 4.9856 4.9856 5.3345 5.3345 5.9113 5.9113 6.3800 6.3800 7.1074 7.1074 7.3613 7.3613 7.6609 7.6609 8.0923 8.0923 8.8955 8.8955 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 6.8657 ev ! total energy = -207.24270140 Ry Harris-Foulkes estimate = -207.24270141 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 32.59047009 Ry hartree contribution = 7.22009501 Ry xc contribution = -118.91991415 Ry ewald contribution = -128.13335215 Ry smearing contrib. (-TS) = -0.00000021 Ry convergence has been achieved in 11 iterations Writing output data file Ge2Te5As2.save init_run : 0.73s CPU 0.81s WALL ( 1 calls) electrons : 22.29s CPU 22.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.54s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 18.39s CPU 18.66s WALL ( 12 calls) sum_band : 3.09s CPU 3.13s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.78s CPU 0.80s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 300 calls) cegterg : 17.22s CPU 17.40s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.83s WALL ( 144 calls) addusdens : 0.30s CPU 0.30s WALL ( 12 calls) Called by *egterg: h_psi : 10.78s CPU 10.91s WALL ( 650 calls) s_psi : 0.98s CPU 1.04s WALL ( 650 calls) g_psi : 0.06s CPU 0.03s WALL ( 494 calls) cdiaghg : 4.00s CPU 4.03s WALL ( 626 calls) cegterg:over : 0.62s CPU 0.62s WALL ( 494 calls) cegterg:upda : 0.47s CPU 0.50s WALL ( 494 calls) cegterg:last : 0.24s CPU 0.26s WALL ( 168 calls) cdiaghg:chol : 0.24s CPU 0.24s WALL ( 626 calls) cdiaghg:inve : 0.18s CPU 0.15s WALL ( 626 calls) cdiaghg:para : 0.24s CPU 0.25s WALL ( 1252 calls) Called by h_psi: h_psi:vloc : 8.45s CPU 8.56s WALL ( 650 calls) h_psi:vnl : 2.29s CPU 2.32s WALL ( 650 calls) add_vuspsi : 1.22s CPU 1.22s WALL ( 650 calls) General routines calbec : 1.43s CPU 1.45s WALL ( 794 calls) fft : 0.05s CPU 0.06s WALL ( 366 calls) ffts : 0.01s CPU 0.02s WALL ( 96 calls) fftw : 9.36s CPU 9.51s WALL ( 112808 calls) interpolate : 0.02s CPU 0.03s WALL ( 96 calls) Parallel routines fft_scatter : 3.37s CPU 3.49s WALL ( 113270 calls) PWSCF : 25.22s CPU 27.07s WALL This run was terminated on: 19:15:45 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=