Program PWSCF v.5.4.0 starts on 24Apr2017 at 15:58:15 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 44 34 9 2088 1454 203 Max 46 35 10 2094 1477 210 Sum 3181 2509 673 150611 105427 14809 bravais-lattice index = 14 lattice parameter (alat) = 14.3959 a.u. unit-cell volume = 3328.8741 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 14.395933 celldm(2)= 1.000000 celldm(3)= 1.115778 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 1.115778 ) 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 0.896235 ) 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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) Ba 10.00 137.32700 Ba( 1.00) 8 Sym. Ops. (no inversion) found ( 4 have fractional translation) 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5578892 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5578892 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5578892 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5578892 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 3 4 90 deg rotation - cart. axis [0,0,-1] -2C4 -3 -4 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 7 -7 -8 8 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2987451), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2987451), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2987451), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 150611 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 105427 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 388, 134) NL pseudopotentials 1.08 Mb ( 194, 364) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.02 Mb ( 2089) G-vector shells 0.01 Mb ( 1032) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.17 Mb ( 388, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.49 Mb ( 364, 2, 134) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 111.92441, renormalised to 112.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 3.2 total cpu time spent up to now is 14.6 secs total energy = -509.59347092 Ry Harris-Foulkes estimate = -509.92546536 Ry estimated scf accuracy < 0.59094707 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 4.3 total cpu time spent up to now is 21.1 secs total energy = -509.51096745 Ry Harris-Foulkes estimate = -510.04268235 Ry estimated scf accuracy < 1.22708391 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 4.0 total cpu time spent up to now is 26.2 secs total energy = -509.77034238 Ry Harris-Foulkes estimate = -509.83499604 Ry estimated scf accuracy < 0.17144109 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.7 total cpu time spent up to now is 30.7 secs total energy = -509.80231784 Ry Harris-Foulkes estimate = -509.80659156 Ry estimated scf accuracy < 0.01097999 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-06, avg # of iterations = 7.8 total cpu time spent up to now is 37.7 secs total energy = -509.80439172 Ry Harris-Foulkes estimate = -509.80462685 Ry estimated scf accuracy < 0.00051363 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-07, avg # of iterations = 7.2 total cpu time spent up to now is 43.7 secs total energy = -509.80452019 Ry Harris-Foulkes estimate = -509.80453988 Ry estimated scf accuracy < 0.00005900 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-08, avg # of iterations = 2.2 total cpu time spent up to now is 48.0 secs total energy = -509.80453616 Ry Harris-Foulkes estimate = -509.80454066 Ry estimated scf accuracy < 0.00001262 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.2 total cpu time spent up to now is 52.2 secs total energy = -509.80453953 Ry Harris-Foulkes estimate = -509.80453971 Ry estimated scf accuracy < 0.00000094 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 57.1 secs total energy = -509.80453986 Ry Harris-Foulkes estimate = -509.80453985 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 61.9 secs total energy = -509.80453989 Ry Harris-Foulkes estimate = -509.80453989 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 66.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13171 PWs) bands (ev): -20.0785 -20.0785 -20.0487 -20.0487 -19.8771 -19.8771 -19.8757 -19.8757 -6.9398 -6.9398 -6.9111 -6.9111 -6.7470 -6.7470 -6.5942 -6.5942 -5.4283 -5.4283 -5.3752 -5.3752 -5.2111 -5.2111 -5.1212 -5.1212 -4.8592 -4.8592 -4.7164 -4.7164 -4.5804 -4.5804 -4.5121 -4.5121 -4.3718 -4.3718 -3.8048 -3.8048 -3.4748 -3.4748 -3.4577 -3.4577 -3.3778 -3.3778 -3.3733 -3.3733 -3.1112 -3.1112 -2.6833 -2.6833 -2.3275 -2.3275 -1.3458 -1.3458 -0.2948 -0.2948 -0.1938 -0.1938 -0.1840 -0.1840 0.7693 0.7693 1.7750 1.7750 1.8212 1.8212 2.7930 2.7930 2.9358 2.9358 3.7693 3.7693 4.2691 4.2691 4.3024 4.3024 4.7077 4.7077 4.7382 4.7382 5.0282 5.0282 5.0670 5.0670 5.2629 5.2629 5.2830 5.2830 5.3397 5.3397 5.5307 5.5307 5.6806 5.6806 6.2421 6.2421 6.4509 6.4509 6.4863 6.4863 6.5036 6.5036 6.6404 6.6404 6.7969 6.7969 6.9786 6.9786 7.1446 7.1446 7.1885 7.1885 8.0942 8.0942 8.2107 8.2107 8.4732 8.4732 8.8156 8.8156 8.8624 8.8624 9.1386 9.1386 9.5810 9.5810 9.9072 9.9072 10.0567 10.0567 10.1066 10.1066 10.1307 10.1307 10.2420 10.2420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6803 0.6803 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2987 ( 13116 PWs) bands (ev): -20.0711 -20.0711 -20.0562 -20.0562 -19.8768 -19.8768 -19.8761 -19.8761 -6.9222 -6.9222 -6.9095 -6.9095 -6.7149 -6.7149 -6.6377 -6.6377 -5.4063 -5.4063 -5.3793 -5.3793 -5.1919 -5.1919 -5.1385 -5.1385 -4.8124 -4.8124 -4.7470 -4.7470 -4.5765 -4.5765 -4.5376 -4.5376 -4.3354 -4.3354 -4.0846 -4.0846 -3.6404 -3.6404 -3.6277 -3.6277 -3.1975 -3.1975 -3.1960 -3.1960 -2.6140 -2.6140 -2.6021 -2.6021 -2.4252 -2.4252 -1.8126 -1.8126 -0.1551 -0.1551 -0.1468 -0.1468 0.0258 0.0258 0.5254 0.5254 1.7614 1.7614 1.7811 1.7811 3.0916 3.0916 3.2047 3.2047 4.1106 4.1106 4.1334 4.1334 4.1691 4.1691 4.2104 4.2104 4.2644 4.2644 4.8026 4.8026 4.8032 4.8032 5.1304 5.1304 5.4390 5.4390 5.5507 5.5507 5.5530 5.5530 5.7767 5.7767 6.4961 6.4961 6.5811 6.5811 6.5812 6.5812 6.6646 6.6646 6.6765 6.6765 6.7443 6.7443 7.0168 7.0168 7.1089 7.1089 7.1364 7.1364 7.5564 7.5564 8.4387 8.4387 8.7809 8.7809 8.9468 8.9468 8.9952 8.9952 9.0442 9.0442 9.1225 9.1225 9.9132 9.9132 9.9178 9.9178 9.9409 9.9409 10.1632 10.1632 10.3444 10.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 13146 PWs) bands (ev): -20.0749 -20.0749 -20.0436 -20.0436 -19.8859 -19.8859 -19.8764 -19.8764 -6.9307 -6.9301 -6.8801 -6.8772 -6.7190 -6.6978 -6.6386 -6.6216 -5.4933 -5.4679 -5.2342 -5.2181 -5.1604 -5.1574 -5.0440 -5.0121 -4.8677 -4.8125 -4.8084 -4.8010 -4.6347 -4.6307 -4.5382 -4.4873 -4.4520 -4.3924 -4.0966 -3.9973 -3.9559 -3.8794 -3.6002 -3.6000 -3.2279 -3.2275 -3.2127 -3.1935 -2.7749 -2.7715 -2.6550 -2.6527 -2.5129 -2.5120 -1.1024 -1.0831 -0.7445 -0.7427 -0.0357 -0.0356 0.3227 0.3298 0.9227 0.9369 1.3977 1.4003 2.2723 2.2740 3.1837 3.1840 3.2417 3.2571 3.5428 3.5459 3.6384 3.6393 4.3408 4.3693 4.3714 4.3757 4.5814 4.6059 5.0225 5.0418 5.2104 5.2284 5.2402 5.2684 5.2901 5.3059 5.4015 5.4050 5.5122 5.5221 5.6109 5.6254 5.9271 5.9575 6.0921 6.1290 6.1508 6.2206 6.2353 6.2357 6.6161 6.6257 6.6414 6.6746 6.7251 6.7455 7.0380 7.0442 7.0844 7.0861 7.4641 7.4648 8.1330 8.1445 8.8100 8.8236 8.9862 8.9875 9.2105 9.2278 9.4856 9.4993 9.5276 9.5338 9.7355 9.7420 9.9614 9.9932 10.0020 10.0158 10.3822 10.3995 10.4284 10.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1094 0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2987 ( 13185 PWs) bands (ev): -20.0679 -20.0679 -20.0505 -20.0505 -19.8859 -19.8859 -19.8765 -19.8765 -6.9177 -6.9163 -6.8733 -6.8695 -6.7020 -6.6904 -6.6546 -6.6494 -5.4664 -5.4341 -5.2062 -5.1954 -5.1623 -5.1503 -5.0861 -5.0804 -4.9562 -4.8968 -4.7339 -4.7138 -4.6485 -4.6456 -4.5218 -4.5139 -4.3779 -4.3666 -4.1533 -4.1236 -3.9011 -3.8993 -3.7120 -3.7114 -3.3739 -3.3508 -3.1316 -3.1297 -2.6689 -2.6676 -2.5087 -2.5076 -2.3673 -2.3654 -1.3843 -1.3715 -0.6789 -0.6711 0.0816 0.0818 0.4200 0.4211 0.7301 0.7332 1.3870 1.3878 2.1043 2.1048 3.2870 3.2933 3.4850 3.4949 3.8080 3.8171 3.8472 3.8561 4.2732 4.2800 4.4065 4.4251 4.4788 4.4876 4.6619 4.6621 4.7240 4.7432 4.8998 4.9227 5.1028 5.1054 5.4237 5.4460 5.6180 5.6588 5.7557 5.7871 5.9322 5.9354 6.0037 6.0160 6.1275 6.1548 6.4598 6.4697 6.7177 6.7292 6.7524 6.7721 6.8912 6.9204 7.0307 7.0465 7.2515 7.2559 7.3768 7.3972 8.4196 8.4274 8.6118 8.6189 9.0825 9.0841 9.1722 9.1869 9.5274 9.5421 9.7102 9.7243 9.8138 9.8462 10.0411 10.0508 10.3158 10.3235 10.3483 10.3503 10.4534 10.4753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 13152 PWs) bands (ev): -20.0700 -20.0700 -20.0396 -20.0396 -19.8861 -19.8861 -19.8857 -19.8857 -6.9098 -6.9070 -6.8581 -6.8541 -6.6928 -6.6771 -6.6494 -6.6369 -5.4425 -5.3638 -5.2186 -5.2083 -5.1732 -5.1120 -4.9919 -4.9615 -4.8989 -4.8463 -4.8122 -4.7964 -4.7294 -4.6815 -4.6087 -4.6080 -4.3744 -4.3210 -4.1300 -4.0770 -3.9895 -3.9624 -3.9266 -3.9045 -3.2860 -3.2672 -3.1570 -3.1314 -2.7934 -2.7808 -2.6192 -2.6167 -2.3441 -2.3424 -0.9431 -0.9418 -0.6173 -0.6171 -0.4048 -0.4017 0.8712 0.8859 1.1438 1.1444 1.7276 1.7394 1.7922 1.7967 3.1857 3.1872 3.5089 3.5140 3.5804 3.5901 3.6215 3.6297 4.1682 4.1690 4.2250 4.2352 4.6647 4.6927 4.8768 4.9077 4.9938 5.0105 5.0770 5.0831 5.1749 5.2012 5.2311 5.2585 5.4632 5.4878 5.5270 5.5563 5.6490 5.6736 6.0940 6.1038 6.1357 6.1603 6.2401 6.2685 6.3002 6.3088 6.4597 6.5030 6.7145 6.7323 6.9314 6.9325 6.9703 6.9873 7.0169 7.0255 8.9096 8.9380 8.9840 8.9972 9.0192 9.0430 9.4609 9.4894 9.5583 9.5720 9.9845 9.9872 10.0004 10.0014 10.0761 10.0903 10.2840 10.2925 10.4516 10.4595 10.4974 10.5009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2987 ( 13172 PWs) bands (ev): -20.0624 -20.0624 -20.0472 -20.0472 -19.8860 -19.8860 -19.8858 -19.8858 -6.8872 -6.8852 -6.8611 -6.8594 -6.6841 -6.6742 -6.6580 -6.6533 -5.3908 -5.3495 -5.1791 -5.1736 -5.1316 -5.0835 -5.0512 -5.0373 -4.9412 -4.9190 -4.8427 -4.8189 -4.7159 -4.7045 -4.6108 -4.6067 -4.3188 -4.2857 -4.2054 -4.1960 -3.9694 -3.9539 -3.8601 -3.8525 -3.3389 -3.3386 -3.2763 -3.2493 -2.7378 -2.7328 -2.6579 -2.6563 -1.9051 -1.9048 -1.1681 -1.1634 -0.5241 -0.5208 -0.4965 -0.4890 0.9225 0.9235 1.0258 1.0290 1.6234 1.6289 1.6694 1.6705 3.4669 3.4696 3.6223 3.6335 3.7316 3.7411 3.9570 3.9627 4.1540 4.1579 4.2596 4.2655 4.5443 4.5463 4.5768 4.5859 4.8799 4.8821 5.0232 5.0233 5.1582 5.1669 5.2122 5.2201 5.3206 5.3462 5.4259 5.4387 5.7763 5.7918 5.8800 5.8899 6.0178 6.0450 6.1879 6.1881 6.4543 6.4559 6.5396 6.5500 6.7998 6.8031 6.8167 6.8247 7.0704 7.0705 7.1256 7.1383 9.0207 9.0252 9.0614 9.0832 9.2819 9.2897 9.3819 9.3951 9.5712 9.5862 9.6945 9.6961 9.9124 9.9240 10.2451 10.2552 10.2761 10.2899 10.5224 10.5347 10.6141 10.6213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1045 ev ! total energy = -509.80453989 Ry Harris-Foulkes estimate = -509.80453990 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 25.37149285 Ry hartree contribution = 38.85130923 Ry xc contribution = -227.44357813 Ry ewald contribution = -346.58363648 Ry smearing contrib. (-TS) = -0.00012736 Ry convergence has been achieved in 11 iterations Writing output data file BaxGeAsx2.save init_run : 4.76s CPU 2.63s WALL ( 1 calls) electrons : 90.82s CPU 61.35s WALL ( 1 calls) Called by init_run: wfcinit : 3.46s CPU 1.88s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 72.01s CPU 51.17s WALL ( 12 calls) sum_band : 15.19s CPU 8.15s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.05s WALL ( 12 calls) newd : 3.54s CPU 1.97s WALL ( 12 calls) mix_rho : 0.12s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.10s WALL ( 150 calls) cegterg : 69.93s CPU 50.10s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.67s CPU 0.85s WALL ( 72 calls) addusdens : 1.04s CPU 0.67s WALL ( 12 calls) Called by *egterg: h_psi : 47.31s CPU 29.92s WALL ( 367 calls) s_psi : 3.77s CPU 2.46s WALL ( 367 calls) g_psi : 0.05s CPU 0.04s WALL ( 289 calls) cdiaghg : 15.00s CPU 13.88s WALL ( 355 calls) cegterg:over : 1.94s CPU 1.99s WALL ( 289 calls) cegterg:upda : 2.10s CPU 1.56s WALL ( 289 calls) cegterg:last : 0.52s CPU 0.50s WALL ( 72 calls) cdiaghg:chol : 0.70s CPU 0.60s WALL ( 355 calls) cdiaghg:inve : 0.42s CPU 0.45s WALL ( 355 calls) cdiaghg:para : 1.10s CPU 0.99s WALL ( 710 calls) Called by h_psi: h_psi:vloc : 38.82s CPU 24.37s WALL ( 367 calls) h_psi:vnl : 8.41s CPU 5.49s WALL ( 367 calls) add_vuspsi : 4.46s CPU 2.84s WALL ( 367 calls) General routines calbec : 6.06s CPU 3.72s WALL ( 439 calls) fft : 0.42s CPU 0.23s WALL ( 366 calls) ffts : 0.08s CPU 0.05s WALL ( 96 calls) fftw : 47.25s CPU 28.72s WALL ( 124252 calls) interpolate : 0.16s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 32.12s CPU 19.93s WALL ( 124714 calls) PWSCF : 1m41.49s CPU 1m10.67s WALL This run was terminated on: 15:59:26 24Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=