Program PWSCF v.5.1.1 starts on 9Oct2015 at 13:47: 9 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 15 10 3 795 474 75 Max 16 11 4 804 501 86 Sum 733 511 151 38287 23353 3787 bravais-lattice index = 14 lattice parameter (alat) = 6.2739 a.u. unit-cell volume = 519.2044 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 6.273890 celldm(2)= 1.000000 celldm(3)= 2.427711 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 2.427711 ) 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 0.411911 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) In 13.00 114.81800 In( 1.00) 12 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1373036), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1373036), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1373036), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1373036), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1373036), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1373036), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1373036), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1373036), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1373036), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1373036), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 38287 G-vectors FFT dimensions: ( 36, 36, 80) Smooth grid: 23353 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 146, 46) NL pseudopotentials 0.15 Mb ( 73, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 800) G-vector shells 0.00 Mb ( 408) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 146, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 37.99568, renormalised to 38.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 56.6 secs per-process dynamical memory: 37.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 64.6 secs total energy = -300.21184813 Ry Harris-Foulkes estimate = -300.39829523 Ry estimated scf accuracy < 0.40758421 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.6 total cpu time spent up to now is 69.2 secs total energy = -300.26415799 Ry Harris-Foulkes estimate = -300.37398094 Ry estimated scf accuracy < 0.43077353 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.5 total cpu time spent up to now is 72.7 secs total energy = -300.32297856 Ry Harris-Foulkes estimate = -300.32912498 Ry estimated scf accuracy < 0.02771701 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-05, avg # of iterations = 3.7 total cpu time spent up to now is 76.7 secs total energy = -300.32683085 Ry Harris-Foulkes estimate = -300.32714887 Ry estimated scf accuracy < 0.00322220 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.48E-06, avg # of iterations = 3.6 total cpu time spent up to now is 80.7 secs total energy = -300.32708539 Ry Harris-Foulkes estimate = -300.32732950 Ry estimated scf accuracy < 0.00079204 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 3.0 total cpu time spent up to now is 84.4 secs total energy = -300.32716738 Ry Harris-Foulkes estimate = -300.32720212 Ry estimated scf accuracy < 0.00014066 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.9 total cpu time spent up to now is 88.0 secs total energy = -300.32719180 Ry Harris-Foulkes estimate = -300.32720312 Ry estimated scf accuracy < 0.00004680 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.1 total cpu time spent up to now is 91.2 secs total energy = -300.32719921 Ry Harris-Foulkes estimate = -300.32719902 Ry estimated scf accuracy < 0.00000194 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.10E-09, avg # of iterations = 3.1 total cpu time spent up to now is 95.0 secs total energy = -300.32719901 Ry Harris-Foulkes estimate = -300.32719957 Ry estimated scf accuracy < 0.00000183 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 2.5 total cpu time spent up to now is 98.4 secs total energy = -300.32719935 Ry Harris-Foulkes estimate = -300.32719948 Ry estimated scf accuracy < 0.00000053 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.1 total cpu time spent up to now is 101.5 secs total energy = -300.32719939 Ry Harris-Foulkes estimate = -300.32719940 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 3.3 total cpu time spent up to now is 105.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2877 PWs) bands (ev): -43.4046 -43.4046 -20.9568 -20.9568 -18.9383 -18.9383 -18.7784 -18.7784 -3.9506 -3.9506 -3.5434 -3.5434 -3.2491 -3.2491 -2.7216 -2.7216 -2.5932 -2.5932 -2.5791 -2.5791 -1.9781 -1.9781 2.9533 2.9533 7.0328 7.0328 7.6982 7.6982 7.9380 7.9380 7.9466 7.9466 9.0754 9.0754 9.1445 9.1445 12.7551 12.7551 13.8419 13.8419 13.9044 13.9044 14.1507 14.1507 14.1551 14.1551 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 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 0.1373 ( 2878 PWs) bands (ev): -43.4046 -43.4046 -20.9568 -20.9568 -18.9383 -18.9383 -18.7785 -18.7785 -3.7973 -3.7973 -3.5434 -3.5434 -3.3680 -3.3680 -2.8157 -2.8157 -2.7216 -2.7216 -2.5792 -2.5792 -1.8182 -1.8182 3.5467 3.5467 5.1580 5.1580 7.9467 7.9471 7.9506 7.9506 9.0574 9.0574 9.1265 9.1273 9.8365 9.8365 11.9458 11.9458 13.7979 13.7979 13.8583 13.8718 14.2228 14.2371 14.2431 14.2431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2892 PWs) bands (ev): -43.3987 -43.3987 -20.9742 -20.9742 -18.9468 -18.9468 -18.8206 -18.8206 -3.8648 -3.8648 -3.5341 -3.5341 -3.1770 -3.1770 -2.7068 -2.7068 -2.5921 -2.5921 -2.5365 -2.5365 -1.9216 -1.9216 3.2151 3.2151 7.1795 7.1795 7.4624 7.4624 7.5631 7.5631 8.1311 8.1311 8.7932 8.7932 9.0037 9.0037 12.0441 12.0441 13.7054 13.7054 13.9756 13.9756 14.3113 14.3113 14.3673 14.3673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1373 ( 2898 PWs) bands (ev): -43.3987 -43.3987 -20.9742 -20.9742 -18.9469 -18.9469 -18.8206 -18.8206 -3.7460 -3.7453 -3.5343 -3.5343 -3.2265 -3.2257 -2.7994 -2.7990 -2.7058 -2.7058 -2.5882 -2.5882 -1.7536 -1.7531 3.7729 3.7745 5.3209 5.3240 7.4766 7.4771 8.1416 8.1419 8.5844 8.5882 8.7812 8.7831 10.0131 10.0184 11.6691 11.6752 13.5537 13.5940 13.9575 13.9864 14.0483 14.0652 14.2684 14.2821 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 0.9909 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2914 PWs) bands (ev): -43.3842 -43.3842 -21.0195 -21.0195 -18.9997 -18.9997 -18.8829 -18.8829 -3.7275 -3.7275 -3.5184 -3.5184 -3.0169 -3.0169 -2.6873 -2.6873 -2.5951 -2.5951 -2.2844 -2.2844 -1.7865 -1.7865 3.9158 3.9158 6.5000 6.5000 6.9501 6.9501 7.9737 7.9737 8.1995 8.1995 8.5564 8.5564 8.6223 8.6223 10.9210 10.9210 13.7569 13.7569 13.9649 13.9649 14.5154 14.5154 15.1587 15.1587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1373 ( 2909 PWs) bands (ev): -43.3842 -43.3842 -21.0195 -21.0195 -18.9997 -18.9997 -18.8829 -18.8829 -3.6800 -3.6784 -3.5180 -3.5178 -2.9511 -2.9493 -2.6933 -2.6927 -2.6257 -2.6255 -2.5609 -2.5594 -1.5921 -1.5899 4.3794 4.3848 5.6516 5.6609 6.6518 6.6526 7.7693 7.7756 8.1806 8.1810 8.6082 8.6090 9.9970 9.9971 10.8847 10.8948 13.3866 13.4123 13.8372 13.8431 14.4703 14.4710 15.0323 15.0367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2926 PWs) bands (ev): -43.3696 -43.3696 -21.0696 -21.0696 -19.0905 -19.0905 -18.8970 -18.8970 -3.6592 -3.6592 -3.5109 -3.5109 -2.9125 -2.9125 -2.7011 -2.7011 -2.5466 -2.5466 -1.8524 -1.8524 -1.6481 -1.6481 4.6772 4.6772 5.8619 5.8619 6.4224 6.4224 7.7323 7.7323 8.2271 8.2271 8.5729 8.5729 9.0157 9.0157 10.6227 10.6227 12.7202 12.7202 13.8756 13.8756 14.5308 14.5308 14.6843 14.6843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1373 ( 2923 PWs) bands (ev): -43.3696 -43.3696 -21.0695 -21.0695 -19.0905 -19.0905 -18.8970 -18.8970 -3.6482 -3.6460 -3.5105 -3.5100 -2.8818 -2.8790 -2.7015 -2.7012 -2.5460 -2.5454 -2.1210 -2.1149 -1.4206 -1.4142 4.9773 4.9810 5.7532 5.7585 6.2177 6.2224 7.2336 7.2420 7.7119 7.7119 9.0482 9.0486 9.8330 9.8456 10.5522 10.5620 12.9057 12.9170 13.9187 13.9256 14.0159 14.0235 15.2938 15.3287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2926 PWs) bands (ev): -43.3635 -43.3635 -21.0916 -21.0916 -19.1302 -19.1302 -18.8979 -18.8979 -3.6434 -3.6434 -3.5097 -3.5097 -2.8812 -2.8812 -2.7112 -2.7112 -2.5178 -2.5178 -1.6274 -1.6274 -1.5865 -1.5865 4.9317 4.9317 5.6653 5.6653 6.1897 6.1897 7.5628 7.5628 8.1213 8.1213 9.1661 9.1661 9.3588 9.3588 10.1401 10.1401 11.7322 11.7322 14.0726 14.0726 14.6254 14.6254 14.7765 14.7765 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 0.5119 0.5119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1373 ( 2916 PWs) bands (ev): -43.3634 -43.3634 -21.0916 -21.0916 -19.1302 -19.1302 -18.8979 -18.8979 -3.6403 -3.6379 -3.5098 -3.5091 -2.8675 -2.8642 -2.7111 -2.7108 -2.5175 -2.5169 -1.8881 -1.8786 -1.3439 -1.3336 5.0509 5.0520 5.7966 5.8309 6.0648 6.1105 7.2398 7.2596 7.5420 7.5421 9.2129 9.2143 9.9960 10.0358 10.3314 10.3687 11.8856 11.8944 14.1001 14.1035 14.5609 14.5673 15.2651 15.2894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2895 PWs) bands (ev): -43.3883 -43.3883 -21.0093 -21.0017 -18.9750 -18.9742 -18.8815 -18.8700 -3.7592 -3.7576 -3.5207 -3.5206 -3.0599 -3.0564 -2.6887 -2.6886 -2.6032 -2.6028 -2.3790 -2.3747 -1.8256 -1.8251 3.6991 3.7052 6.7674 6.7801 7.1832 7.1838 7.7841 7.7870 7.9656 7.9919 8.3777 8.4176 9.0235 9.0681 11.1768 11.1986 13.6660 13.6742 13.7019 13.7298 14.5770 14.6130 15.0135 15.0526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1373 ( 2899 PWs) bands (ev): -43.3884 -43.3884 -21.0093 -21.0017 -18.9750 -18.9742 -18.8815 -18.8700 -3.6936 -3.6923 -3.5207 -3.5206 -3.0063 -3.0013 -2.7198 -2.7170 -2.6743 -2.6728 -2.5891 -2.5889 -1.6397 -1.6384 4.1953 4.2015 5.5864 5.5956 6.8795 6.8858 7.8669 7.9066 8.3678 8.3785 8.4225 8.4383 10.0998 10.1104 11.1079 11.1331 13.2781 13.2861 13.8110 13.8324 14.1546 14.1980 15.0143 15.0449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2920 PWs) bands (ev): -43.3739 -43.3739 -21.0624 -21.0436 -19.0610 -19.0403 -18.9125 -18.9069 -3.6725 -3.6708 -3.5065 -3.5064 -2.9406 -2.9357 -2.6856 -2.6853 -2.5837 -2.5832 -2.0085 -1.9892 -1.6850 -1.6838 4.4711 4.4889 6.1620 6.1728 6.6679 6.6848 7.3611 7.3626 8.3438 8.3677 8.6025 8.6447 8.7623 8.8076 10.5457 10.5911 13.6689 13.6758 14.1213 14.1671 14.2533 14.3088 14.6858 14.7074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1373 ( 2926 PWs) bands (ev): -43.3740 -43.3740 -21.0624 -21.0436 -19.0611 -19.0403 -18.9125 -18.9069 -3.6521 -3.6504 -3.5065 -3.5061 -2.8950 -2.8926 -2.6857 -2.6852 -2.5840 -2.5835 -2.2840 -2.2612 -1.4698 -1.4659 4.8635 4.8801 5.8535 5.8620 6.3775 6.3902 6.9392 6.9624 8.1726 8.2057 8.5416 8.5940 9.9890 9.9960 10.5804 10.6273 13.3909 13.4207 13.9091 13.9404 14.3365 14.3657 14.6582 14.6850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2917 PWs) bands (ev): -43.3634 -43.3634 -21.1021 -21.0752 -19.1349 -19.0967 -18.9180 -18.9169 -3.6388 -3.6374 -3.4995 -3.4994 -2.8842 -2.8798 -2.6998 -2.6994 -2.5460 -2.5456 -1.6515 -1.6165 -1.5776 -1.5762 5.0596 5.0656 5.7938 5.8000 6.0840 6.1012 7.4299 7.4350 8.3341 8.3363 8.4325 8.4637 9.3340 9.3483 10.6688 10.6878 11.8340 11.8691 14.0639 14.1216 14.6357 14.7440 14.8457 14.8712 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 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1373 ( 2921 PWs) bands (ev): -43.3635 -43.3635 -21.1021 -21.0752 -19.1349 -19.0967 -18.9180 -18.9170 -3.6344 -3.6324 -3.4996 -3.4991 -2.8677 -2.8651 -2.6998 -2.6995 -2.5454 -2.5449 -1.9043 -1.8664 -1.3388 -1.3304 5.2445 5.2482 5.8473 5.8617 6.0631 6.0827 6.8954 6.9053 7.8852 7.9193 8.5037 8.5635 10.0917 10.1103 10.7046 10.7575 12.1113 12.1454 13.8820 13.9282 14.4169 14.4893 14.7225 14.7802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2933 PWs) bands (ev): -43.3636 -43.3636 -21.1048 -21.0665 -19.1281 -19.0658 -18.9463 -18.9367 -3.6346 -3.6326 -3.4885 -3.4882 -2.8868 -2.8806 -2.6791 -2.6787 -2.5833 -2.5826 -1.6660 -1.6163 -1.5680 -1.5653 5.1384 5.1664 5.9916 6.0146 6.0872 6.1167 7.3278 7.3396 7.7084 7.7767 8.5440 8.5776 9.3168 9.3248 10.7593 10.8228 12.9384 12.9496 13.6592 13.6749 14.0468 14.0760 14.4966 14.5082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1373 ( 2925 PWs) bands (ev): -43.3635 -43.3635 -21.1048 -21.0665 -19.1281 -19.0658 -18.9462 -18.9367 -3.6289 -3.6276 -3.4886 -3.4881 -2.8687 -2.8669 -2.6788 -2.6786 -2.5827 -2.5821 -1.9136 -1.8611 -1.3334 -1.3272 5.4062 5.4322 5.9233 5.9472 6.1674 6.1934 6.6562 6.6634 7.7801 7.8533 8.1961 8.2463 10.1368 10.1536 10.8352 10.9065 12.9861 13.1089 13.4226 13.5645 13.8645 13.9375 14.3973 14.4543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2927 PWs) bands (ev): -43.3592 -43.3592 -21.1222 -21.0756 -19.1579 -19.0733 -18.9656 -18.9449 -3.6226 -3.6206 -3.4792 -3.4787 -2.8671 -2.8608 -2.6754 -2.6751 -2.5872 -2.5864 -1.5152 -1.5138 -1.5026 -1.4419 5.6496 5.6673 5.6807 5.6970 5.9204 5.9457 7.2099 7.2720 7.6418 7.6521 8.1761 8.2094 10.4749 10.5410 10.9160 10.9851 11.6847 11.7576 12.9676 12.9698 13.4426 13.4549 14.6852 14.7056 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 0.9718 0.1400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1373 ( 2918 PWs) bands (ev): -43.3591 -43.3591 -21.1222 -21.0756 -19.1579 -19.0733 -18.9656 -18.9448 -3.6208 -3.6198 -3.4792 -3.4786 -2.8579 -2.8560 -2.6753 -2.6751 -2.5871 -2.5864 -1.7492 -1.6842 -1.2696 -1.2619 5.5928 5.6146 5.8598 5.8656 6.0628 6.0737 7.1275 7.1312 7.2864 7.3543 7.8676 7.9223 10.8360 10.9116 11.3344 11.3807 11.7255 11.7663 12.9901 13.0557 13.3112 13.3501 14.9314 15.0186 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 0.6318 0.0789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7329 ev ! total energy = -300.32719940 Ry Harris-Foulkes estimate = -300.32719941 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.81371011 Ry hartree contribution = 63.69138381 Ry xc contribution = -75.27602436 Ry ewald contribution = -207.92874381 Ry smearing contrib. (-TS) = -0.00010494 Ry convergence has been achieved in 12 iterations Writing output data file NbInS2.save init_run : 8.62s CPU 27.06s WALL ( 1 calls) electrons : 45.99s CPU 49.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 2.56s WALL ( 1 calls) potinit : 0.28s CPU 2.61s WALL ( 1 calls) Called by electrons: c_bands : 36.11s CPU 36.69s WALL ( 12 calls) sum_band : 6.09s CPU 6.50s WALL ( 12 calls) v_of_rho : 0.15s CPU 1.67s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 1.02s WALL ( 13 calls) newd : 2.73s CPU 3.39s WALL ( 13 calls) mix_rho : 0.52s CPU 1.49s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.14s WALL ( 500 calls) cegterg : 34.08s CPU 34.56s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.88s WALL ( 240 calls) addusdens : 0.77s CPU 0.80s WALL ( 12 calls) Called by *egterg: h_psi : 18.82s CPU 19.60s WALL ( 968 calls) s_psi : 2.63s CPU 2.68s WALL ( 968 calls) g_psi : 0.02s CPU 0.13s WALL ( 708 calls) cdiaghg : 8.20s CPU 8.19s WALL ( 948 calls) cegterg:over : 2.43s CPU 2.23s WALL ( 708 calls) cegterg:upda : 0.18s CPU 0.41s WALL ( 708 calls) cegterg:last : 0.11s CPU 0.21s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 13.73s CPU 14.11s WALL ( 968 calls) h_psi:vnl : 5.08s CPU 5.45s WALL ( 968 calls) add_vuspsi : 1.70s CPU 2.04s WALL ( 968 calls) General routines calbec : 4.57s CPU 4.46s WALL ( 1208 calls) fft : 0.83s CPU 2.31s WALL ( 387 calls) ffts : 0.04s CPU 0.16s WALL ( 100 calls) fftw : 15.90s CPU 16.25s WALL ( 129788 calls) interpolate : 0.13s CPU 0.25s WALL ( 100 calls) Parallel routines fft_scatter : 10.98s CPU 11.60s WALL ( 130275 calls) PWSCF : 1m 2.58s CPU 1m49.91s WALL This run was terminated on: 13:48:56 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=