Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:23: 5 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 21 6 745 417 68 Max 32 22 7 748 434 71 Sum 997 681 213 23847 13613 2205 bravais-lattice index = 14 lattice parameter (alat) = 10.4186 a.u. unit-cell volume = 1130.8982 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.418563 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ge read from file: /home/autes/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: /home/autes/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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) As 5.00 74.92160 As( 1.00) 24 Sym. Ops. (no 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 23847 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 13613 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 110, 40) NL pseudopotentials 0.08 Mb ( 55, 98) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 748) G-vector shells 0.00 Mb ( 200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 110, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 98, 2, 40) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 31.99699, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 24.6 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 2.9 total cpu time spent up to now is 3.3 secs total energy = -117.19276049 Ry Harris-Foulkes estimate = -117.20351588 Ry estimated scf accuracy < 0.07922682 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 1.4 total cpu time spent up to now is 3.7 secs total energy = -117.19172853 Ry Harris-Foulkes estimate = -117.19529337 Ry estimated scf accuracy < 0.03030277 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-05, avg # of iterations = 2.6 total cpu time spent up to now is 4.2 secs total energy = -117.19226538 Ry Harris-Foulkes estimate = -117.19262048 Ry estimated scf accuracy < 0.00430129 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 4.7 total cpu time spent up to now is 4.8 secs total energy = -117.19234606 Ry Harris-Foulkes estimate = -117.19249037 Ry estimated scf accuracy < 0.00029541 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 3.9 total cpu time spent up to now is 5.4 secs total energy = -117.19239351 Ry Harris-Foulkes estimate = -117.19243322 Ry estimated scf accuracy < 0.00005853 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 3.1 total cpu time spent up to now is 6.1 secs total energy = -117.19240795 Ry Harris-Foulkes estimate = -117.19243126 Ry estimated scf accuracy < 0.00004774 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 2.1 total cpu time spent up to now is 6.6 secs total energy = -117.19241883 Ry Harris-Foulkes estimate = -117.19241900 Ry estimated scf accuracy < 0.00000089 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 2.6 total cpu time spent up to now is 7.1 secs total energy = -117.19241912 Ry Harris-Foulkes estimate = -117.19241911 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 3.1 total cpu time spent up to now is 7.8 secs total energy = -117.19241912 Ry Harris-Foulkes estimate = -117.19241916 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.1 total cpu time spent up to now is 8.3 secs total energy = -117.19241914 Ry Harris-Foulkes estimate = -117.19241914 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -7.7445 -7.7445 -4.8880 -4.8880 -4.8880 -4.8880 -4.8842 -4.8842 -3.2010 -3.2010 -3.2010 -3.2010 -0.3596 -0.3596 2.1029 2.1029 2.1303 2.1303 2.1303 2.1303 3.3370 3.3370 3.3370 3.3370 3.4072 3.4072 5.1061 5.1061 5.3081 5.3081 5.3081 5.3081 5.5212 5.5212 5.5212 5.5212 5.9724 5.9724 7.1061 7.1061 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 0.0116 0.0116 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 1723 PWs) bands (ev): -7.5900 -7.5900 -5.4947 -5.4947 -4.8730 -4.8730 -4.8655 -4.8655 -3.1491 -3.1491 -2.5939 -2.5939 -0.2133 -0.2133 1.6711 1.6711 1.9925 1.9925 2.0406 2.0406 2.9172 2.9172 3.2170 3.2170 3.2765 3.2765 4.2708 4.2708 5.0223 5.0223 5.1389 5.1389 5.8350 5.8350 6.4037 6.4037 6.5786 6.5786 7.5293 7.5298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 1711 PWs) bands (ev): -7.1395 -7.1395 -6.3906 -6.3906 -4.8466 -4.8466 -4.8347 -4.8347 -3.0582 -3.0582 -1.8777 -1.8777 0.1106 0.1106 1.1250 1.1250 1.7437 1.7437 1.8131 1.8131 2.4279 2.4279 3.1264 3.1264 3.4078 3.4078 3.4529 3.4529 4.4126 4.4126 4.4700 4.4700 6.3777 6.3777 7.1398 7.1398 7.4772 7.4772 8.2320 8.2320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 1703 PWs) bands (ev): -7.4394 -7.4393 -5.5322 -5.5310 -5.3034 -5.2999 -4.9063 -4.8975 -2.8358 -2.8238 -2.3694 -2.3658 -0.2165 -0.2150 1.2847 1.3007 1.8912 1.9146 2.2016 2.2189 2.7124 2.7382 3.1298 3.1722 3.3638 3.3870 3.5752 3.5836 4.5350 4.5840 5.3679 5.3806 6.3506 6.3723 6.5407 6.5916 7.0231 7.0466 7.8278 7.8955 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 0.9989 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 1707 PWs) bands (ev): -7.0018 -7.0016 -6.2864 -6.2850 -5.2289 -5.2228 -5.0122 -5.0030 -2.7040 -2.6941 -1.8093 -1.8001 -0.2325 -0.2235 0.9888 1.0059 1.5528 1.5892 2.3293 2.3351 2.5289 2.5790 2.8960 2.9606 3.1357 3.1524 3.5549 3.5968 3.9535 4.0144 4.7815 4.8114 7.1003 7.1582 7.5606 7.6137 7.7297 7.8400 8.0914 8.1211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 1700 PWs) bands (ev): -6.6095 -6.6088 -6.1215 -6.1211 -5.7928 -5.7902 -5.3866 -5.3799 -2.1012 -2.0830 -1.6544 -1.6524 -0.8981 -0.8886 1.1086 1.1339 1.5136 1.5187 1.9171 1.9363 2.3504 2.3870 2.8883 2.9126 3.1380 3.1401 4.0368 4.0598 4.3296 4.3611 4.9938 4.9984 7.1814 7.2154 7.6712 7.7702 8.0627 8.1668 8.6738 8.6892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 1716 PWs) bands (ev): -7.2935 -7.2935 -5.4922 -5.4892 -5.4876 -5.4876 -5.1257 -5.1257 -2.4499 -2.4464 -2.4464 -2.4404 -0.3670 -0.3670 1.4753 1.4753 1.4862 1.4866 2.4274 2.4274 2.5568 2.5568 2.8736 2.8736 3.5127 3.5478 3.5556 3.5556 4.9926 4.9926 5.1454 5.1600 6.5097 6.5536 6.5536 6.5699 6.6662 6.6662 7.8917 7.8917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 1710 PWs) bands (ev): -6.8726 -6.8724 -6.1969 -6.1952 -5.4164 -5.4144 -5.1348 -5.1315 -2.5870 -2.5805 -1.9135 -1.9052 -0.6473 -0.6390 1.2407 1.2484 1.6599 1.6971 1.9973 2.0050 2.6496 2.6511 3.0674 3.0705 3.4991 3.5347 3.6347 3.6452 4.4626 4.5006 4.6828 4.6879 6.8235 6.8502 7.4147 7.4430 7.5240 7.5545 8.6596 8.6817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 1709 PWs) bands (ev): -6.5113 -6.5108 -6.0697 -6.0691 -5.8269 -5.8258 -5.3620 -5.3579 -2.3048 -2.2928 -1.9899 -1.9876 -1.3548 -1.3491 1.3295 1.3337 1.7168 1.7281 2.0345 2.0384 2.7967 2.7994 3.2389 3.2410 3.8496 3.8604 4.0943 4.1189 4.4740 4.4922 4.9392 4.9523 6.8551 6.8712 7.2181 7.2204 7.4414 7.4968 8.6632 8.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 1691 PWs) bands (ev): -6.2601 -6.2601 -5.9804 -5.9790 -5.9757 -5.9757 -5.3243 -5.3243 -2.4313 -2.4310 -2.4310 -2.4262 -2.0413 -2.0413 0.7604 0.7604 2.8275 2.8275 2.8458 2.8592 3.4827 3.4827 3.9706 3.9706 4.0863 4.0888 4.0888 4.1073 4.9608 4.9608 4.9610 5.0531 6.1636 6.1636 6.5022 6.6133 6.6133 6.6379 8.7145 8.7162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4607 ev ! total energy = -117.19241914 Ry Harris-Foulkes estimate = -117.19241914 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 17.03286842 Ry hartree contribution = 5.64507048 Ry xc contribution = -65.61590124 Ry ewald contribution = -74.25445212 Ry smearing contrib. (-TS) = -0.00000468 Ry convergence has been achieved in 11 iterations Writing output data file Ge3As4.save init_run : 0.54s CPU 0.99s WALL ( 1 calls) electrons : 6.42s CPU 6.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.35s CPU 0.50s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 5.41s CPU 5.49s WALL ( 12 calls) sum_band : 0.80s CPU 0.83s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.04s CPU 0.05s WALL ( 12 calls) newd : 0.14s CPU 0.15s WALL ( 12 calls) mix_rho : 0.03s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 250 calls) cegterg : 5.29s CPU 5.36s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.05s WALL ( 120 calls) addusdens : 0.06s CPU 0.06s WALL ( 12 calls) Called by *egterg: h_psi : 3.43s CPU 3.64s WALL ( 455 calls) s_psi : 0.21s CPU 0.22s WALL ( 455 calls) g_psi : 0.00s CPU 0.01s WALL ( 325 calls) cdiaghg : 1.39s CPU 1.33s WALL ( 435 calls) cegterg:over : 0.19s CPU 0.18s WALL ( 325 calls) cegterg:upda : 0.02s CPU 0.05s WALL ( 325 calls) cegterg:last : 0.02s CPU 0.03s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 3.10s CPU 3.27s WALL ( 455 calls) h_psi:vnl : 0.33s CPU 0.36s WALL ( 455 calls) add_vuspsi : 0.13s CPU 0.16s WALL ( 455 calls) General routines calbec : 0.25s CPU 0.26s WALL ( 575 calls) fft : 0.08s CPU 0.12s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 3.56s CPU 3.71s WALL ( 60752 calls) interpolate : 0.04s CPU 0.04s WALL ( 96 calls) Parallel routines fft_scatter : 2.81s CPU 2.82s WALL ( 61214 calls) PWSCF : 8.02s CPU 11.08s WALL This run was terminated on: 15:23:16 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=