Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 103 103 27 5879 5879 790 Max 104 104 28 5885 5885 795 Sum 7447 7447 1945 423457 423457 57001 bravais-lattice index = 14 lattice parameter (alat) = 18.3599 a.u. unit-cell volume = 4376.1955 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 18.359911 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for In read from file: /users/gautes/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 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 1.00) Co 17.00 58.93320 Co( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 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 0.4082483), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.2721655), wk = 0.2222222 k( 5) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.2222222 k( 6) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.2222222 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 = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.2222222 k( 6) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.2222222 Dense grid: 423457 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.60 Mb ( 1476, 160) NL pseudopotentials 3.56 Mb ( 738, 316) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5880) G-vector shells 0.01 Mb ( 1595) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.41 Mb ( 1476, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.54 Mb ( 316, 2, 160) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 133.98710, renormalised to 134.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 97.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.7 secs total energy = -1288.13571863 Ry Harris-Foulkes estimate = -1288.74157015 Ry estimated scf accuracy < 0.89100974 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 4.7 total cpu time spent up to now is 45.9 secs total energy = -1287.40344008 Ry Harris-Foulkes estimate = -1289.79105045 Ry estimated scf accuracy < 11.30710870 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 3.2 total cpu time spent up to now is 59.4 secs total energy = -1287.30082289 Ry Harris-Foulkes estimate = -1289.80974256 Ry estimated scf accuracy < 33.72735107 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 3.5 total cpu time spent up to now is 72.8 secs total energy = -1288.42116443 Ry Harris-Foulkes estimate = -1288.61240281 Ry estimated scf accuracy < 3.28403464 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 83.4 secs total energy = -1288.51845834 Ry Harris-Foulkes estimate = -1288.52319143 Ry estimated scf accuracy < 0.07775258 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-05, avg # of iterations = 1.8 total cpu time spent up to now is 94.2 secs total energy = -1288.51723953 Ry Harris-Foulkes estimate = -1288.52006377 Ry estimated scf accuracy < 0.03046069 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 2.3 total cpu time spent up to now is 105.3 secs total energy = -1288.51683040 Ry Harris-Foulkes estimate = -1288.52004771 Ry estimated scf accuracy < 0.01784641 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 2.7 total cpu time spent up to now is 116.4 secs total energy = -1288.51829560 Ry Harris-Foulkes estimate = -1288.51856235 Ry estimated scf accuracy < 0.00561213 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-06, avg # of iterations = 5.8 total cpu time spent up to now is 128.6 secs total energy = -1288.51842036 Ry Harris-Foulkes estimate = -1288.51848630 Ry estimated scf accuracy < 0.00030770 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 4.5 total cpu time spent up to now is 142.2 secs total energy = -1288.51847813 Ry Harris-Foulkes estimate = -1288.51850691 Ry estimated scf accuracy < 0.00027114 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 153.0 secs total energy = -1288.51847777 Ry Harris-Foulkes estimate = -1288.51849167 Ry estimated scf accuracy < 0.00024099 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 163.6 secs total energy = -1288.51848494 Ry Harris-Foulkes estimate = -1288.51848541 Ry estimated scf accuracy < 0.00000148 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 177.4 secs total energy = -1288.51848527 Ry Harris-Foulkes estimate = -1288.51848553 Ry estimated scf accuracy < 0.00000199 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 188.7 secs total energy = -1288.51848535 Ry Harris-Foulkes estimate = -1288.51848539 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 199.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 52873 PWs) bands (ev): -90.0277 -90.0277 -90.0265 -90.0265 -55.7296 -55.7296 -55.7292 -55.7292 -53.9992 -53.9992 -53.9992 -53.9992 -53.9989 -53.9989 -53.9989 -53.9989 -13.6259 -13.6259 -13.6259 -13.6259 -13.6241 -13.6241 -13.6212 -13.6212 -13.6212 -13.6212 -13.6196 -13.6196 -13.6195 -13.6195 -13.6190 -13.6190 -12.7751 -12.7751 -12.7727 -12.7727 -12.7727 -12.7727 -12.7601 -12.7601 -12.7601 -12.7601 -12.7596 -12.7596 -12.7584 -12.7584 -12.7570 -12.7570 -12.7569 -12.7569 -12.7551 -12.7551 -12.7530 -12.7530 -12.7529 -12.7529 -10.4561 -10.4561 -10.2906 -10.2906 -10.2586 -10.2586 -10.2586 -10.2586 -10.2586 -10.2586 -10.1791 -10.1791 -10.1789 -10.1789 -10.1789 -10.1789 -2.9688 -2.9688 -2.9687 -2.9687 -2.9679 -2.9679 -2.9364 -2.9364 -1.4569 -1.4569 -0.9151 -0.9151 -0.9151 -0.9151 -0.4424 -0.4424 -0.4424 -0.4424 -0.3156 -0.3156 -0.1202 -0.1202 -0.1103 -0.1103 -0.0803 -0.0803 -0.0803 -0.0803 0.0154 0.0154 0.0745 0.0745 0.0745 0.0745 0.0861 0.0861 0.2592 0.2592 0.2592 0.2592 0.3004 0.3004 0.3004 0.3004 0.4944 0.4944 0.6552 0.6552 0.6552 0.6552 0.6856 0.6856 0.6856 0.6856 0.8794 0.8794 0.8794 0.8794 0.9106 0.9106 0.9106 0.9106 0.9639 0.9639 0.9808 0.9808 1.0433 1.0433 1.0433 1.0433 1.1870 1.1870 1.3451 1.3451 1.3451 1.3451 2.6023 2.6023 3.7902 3.7902 3.9289 3.9289 3.9882 3.9882 3.9882 3.9882 5.0780 5.0780 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9130 0.9130 0.9129 0.9129 0.5141 0.5141 0.5141 0.5141 0.0207 0.0207 0.0060 0.0060 0.0001 0.0001 0.0001 0.0001 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 0.4082 ( 52873 PWs) bands (ev): -90.0272 -90.0272 -90.0271 -90.0271 -55.7294 -55.7294 -55.7294 -55.7294 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -13.6255 -13.6255 -13.6247 -13.6247 -13.6234 -13.6234 -13.6216 -13.6216 -13.6214 -13.6214 -13.6204 -13.6204 -13.6197 -13.6197 -13.6195 -13.6195 -12.7736 -12.7736 -12.7708 -12.7708 -12.7693 -12.7693 -12.7621 -12.7621 -12.7614 -12.7614 -12.7600 -12.7600 -12.7583 -12.7583 -12.7574 -12.7574 -12.7573 -12.7573 -12.7555 -12.7555 -12.7543 -12.7543 -12.7541 -12.7541 -10.4200 -10.4200 -10.3191 -10.3191 -10.2670 -10.2670 -10.2391 -10.2391 -10.2391 -10.2391 -10.1990 -10.1990 -10.1989 -10.1989 -10.1818 -10.1818 -2.9478 -2.9478 -2.9472 -2.9472 -2.9317 -2.9317 -2.8848 -2.8848 -1.2423 -1.2423 -0.7957 -0.7957 -0.7730 -0.7730 -0.6539 -0.6539 -0.5747 -0.5747 -0.4461 -0.4461 -0.3621 -0.3621 -0.2109 -0.2109 -0.1863 -0.1863 -0.1598 -0.1598 -0.0580 -0.0580 -0.0375 -0.0375 0.0582 0.0582 0.1387 0.1387 0.1732 0.1732 0.2182 0.2182 0.2898 0.2898 0.3999 0.3999 0.4087 0.4087 0.5436 0.5436 0.5504 0.5504 0.6995 0.6995 0.7082 0.7082 0.7288 0.7288 0.8071 0.8071 0.8135 0.8135 0.9570 0.9570 0.9900 0.9900 0.9957 0.9957 1.0459 1.0459 1.3270 1.3270 1.4309 1.4309 1.4817 1.4817 1.4905 1.4905 3.1059 3.1059 3.4262 3.4262 4.3472 4.3472 4.4018 4.4018 4.4059 4.4059 5.0408 5.0409 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9992 0.9992 0.0337 0.0337 0.0031 0.0031 0.0020 0.0020 0.0001 0.0001 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 0.3849-0.1361 ( 52873 PWs) bands (ev): -90.0272 -90.0272 -90.0271 -90.0271 -55.7294 -55.7294 -55.7294 -55.7294 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -13.6254 -13.6254 -13.6247 -13.6247 -13.6234 -13.6234 -13.6217 -13.6217 -13.6215 -13.6215 -13.6204 -13.6204 -13.6196 -13.6196 -13.6195 -13.6195 -12.7735 -12.7735 -12.7708 -12.7708 -12.7693 -12.7693 -12.7622 -12.7622 -12.7616 -12.7616 -12.7599 -12.7599 -12.7582 -12.7582 -12.7574 -12.7574 -12.7573 -12.7573 -12.7555 -12.7555 -12.7543 -12.7543 -12.7541 -12.7541 -10.4200 -10.4200 -10.3191 -10.3191 -10.2670 -10.2670 -10.2391 -10.2391 -10.2391 -10.2391 -10.1990 -10.1990 -10.1989 -10.1989 -10.1819 -10.1819 -2.9477 -2.9477 -2.9472 -2.9472 -2.9318 -2.9318 -2.8848 -2.8848 -1.2423 -1.2423 -0.7956 -0.7956 -0.7730 -0.7730 -0.6539 -0.6539 -0.5747 -0.5747 -0.4461 -0.4461 -0.3621 -0.3621 -0.2109 -0.2109 -0.1863 -0.1863 -0.1598 -0.1598 -0.0580 -0.0580 -0.0375 -0.0375 0.0582 0.0582 0.1387 0.1387 0.1732 0.1732 0.2182 0.2182 0.2898 0.2898 0.3999 0.3999 0.4087 0.4087 0.5436 0.5436 0.5504 0.5504 0.6995 0.6995 0.7082 0.7082 0.7288 0.7288 0.8071 0.8071 0.8135 0.8135 0.9570 0.9570 0.9900 0.9900 0.9957 0.9957 1.0459 1.0459 1.3270 1.3270 1.4309 1.4309 1.4817 1.4817 1.4905 1.4905 3.1059 3.1059 3.4262 3.4262 4.3472 4.3472 4.4018 4.4018 4.4059 4.4059 5.0407 5.0408 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9992 0.9992 0.0337 0.0337 0.0031 0.0031 0.0020 0.0020 0.0001 0.0001 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 0.3849 0.2722 ( 52913 PWs) bands (ev): -90.0273 -90.0273 -90.0272 -90.0272 -55.7295 -55.7295 -55.7294 -55.7294 -53.9992 -53.9992 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -13.6247 -13.6247 -13.6245 -13.6245 -13.6236 -13.6236 -13.6220 -13.6220 -13.6212 -13.6212 -13.6203 -13.6203 -13.6201 -13.6201 -13.6197 -13.6197 -12.7714 -12.7714 -12.7702 -12.7702 -12.7699 -12.7699 -12.7629 -12.7629 -12.7608 -12.7608 -12.7604 -12.7604 -12.7582 -12.7582 -12.7581 -12.7581 -12.7572 -12.7572 -12.7555 -12.7555 -12.7549 -12.7549 -12.7547 -12.7547 -10.4060 -10.4060 -10.3165 -10.3165 -10.2549 -10.2549 -10.2549 -10.2549 -10.2501 -10.2501 -10.2171 -10.2171 -10.1830 -10.1830 -10.1829 -10.1829 -2.9296 -2.9296 -2.9293 -2.9293 -2.9228 -2.9228 -2.8872 -2.8872 -1.1954 -1.1954 -0.7800 -0.7800 -0.6605 -0.6605 -0.6441 -0.6441 -0.5070 -0.5070 -0.4310 -0.4310 -0.3955 -0.3955 -0.3405 -0.3405 -0.2803 -0.2803 -0.1957 -0.1957 -0.1777 -0.1777 -0.0036 -0.0036 0.0206 0.0206 0.0749 0.0749 0.2188 0.2188 0.2524 0.2524 0.2819 0.2819 0.3210 0.3210 0.4315 0.4315 0.4586 0.4586 0.4968 0.4968 0.5809 0.5809 0.7278 0.7278 0.7378 0.7378 0.8216 0.8216 0.8760 0.8760 0.8912 0.8912 0.9107 0.9107 0.9771 0.9771 0.9777 0.9777 1.4535 1.4535 1.4891 1.4891 1.5936 1.5936 1.6237 1.6237 3.3329 3.3329 3.6447 3.6447 4.3260 4.3260 4.3657 4.3657 4.6241 4.6241 5.0533 5.0533 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9307 0.9307 0.8145 0.8145 0.5114 0.5114 0.0079 0.0079 0.0076 0.0076 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 0.3849-0.5443 ( 52828 PWs) bands (ev): -90.0272 -90.0272 -90.0269 -90.0269 -55.7294 -55.7294 -55.7293 -55.7293 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9990 -53.9990 -13.6246 -13.6246 -13.6238 -13.6238 -13.6231 -13.6231 -13.6224 -13.6224 -13.6216 -13.6216 -13.6208 -13.6208 -13.6202 -13.6202 -13.6197 -13.6197 -12.7713 -12.7713 -12.7687 -12.7687 -12.7667 -12.7667 -12.7650 -12.7650 -12.7631 -12.7631 -12.7604 -12.7604 -12.7582 -12.7582 -12.7574 -12.7574 -12.7569 -12.7569 -12.7563 -12.7563 -12.7552 -12.7552 -12.7550 -12.7550 -10.3772 -10.3772 -10.3399 -10.3399 -10.2823 -10.2823 -10.2372 -10.2372 -10.2351 -10.2351 -10.2031 -10.2031 -10.2015 -10.2015 -10.1907 -10.1907 -2.9282 -2.9282 -2.9261 -2.9261 -2.8987 -2.8987 -2.8698 -2.8698 -0.9388 -0.9388 -0.8534 -0.8534 -0.7916 -0.7916 -0.6482 -0.6482 -0.5733 -0.5733 -0.5273 -0.5273 -0.4069 -0.4069 -0.3340 -0.3340 -0.2927 -0.2927 -0.2058 -0.2058 -0.1538 -0.1538 -0.0938 -0.0938 0.0481 0.0481 0.1312 0.1312 0.1900 0.1900 0.2119 0.2119 0.2562 0.2562 0.2927 0.2927 0.4307 0.4307 0.4603 0.4603 0.4833 0.4833 0.6376 0.6376 0.6712 0.6712 0.7413 0.7413 0.7824 0.7824 0.8107 0.8107 0.8917 0.8917 0.8985 0.8985 0.9466 0.9466 1.0166 1.0166 1.5704 1.5704 1.5989 1.5989 1.6185 1.6185 1.6446 1.6446 3.4930 3.4930 3.5739 3.5739 4.4832 4.4832 4.7132 4.7132 4.7903 4.7903 4.9144 4.9146 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.8092 0.8092 0.7205 0.7205 0.0700 0.0700 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 = 0.3333-0.5774 0.0000 ( 52828 PWs) bands (ev): -90.0272 -90.0272 -90.0269 -90.0269 -55.7294 -55.7294 -55.7293 -55.7293 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9991 -53.9990 -53.9990 -13.6245 -13.6245 -13.6237 -13.6237 -13.6231 -13.6231 -13.6224 -13.6224 -13.6216 -13.6216 -13.6209 -13.6209 -13.6201 -13.6201 -13.6197 -13.6197 -12.7713 -12.7713 -12.7686 -12.7686 -12.7668 -12.7668 -12.7650 -12.7650 -12.7631 -12.7631 -12.7604 -12.7604 -12.7581 -12.7581 -12.7574 -12.7574 -12.7569 -12.7569 -12.7564 -12.7564 -12.7551 -12.7551 -12.7550 -12.7550 -10.3772 -10.3772 -10.3399 -10.3399 -10.2823 -10.2823 -10.2372 -10.2372 -10.2351 -10.2351 -10.2031 -10.2031 -10.2015 -10.2015 -10.1907 -10.1907 -2.9282 -2.9282 -2.9261 -2.9261 -2.8987 -2.8987 -2.8698 -2.8698 -0.9388 -0.9388 -0.8534 -0.8534 -0.7916 -0.7916 -0.6482 -0.6482 -0.5733 -0.5733 -0.5273 -0.5273 -0.4069 -0.4069 -0.3340 -0.3340 -0.2927 -0.2927 -0.2058 -0.2058 -0.1538 -0.1538 -0.0938 -0.0938 0.0481 0.0481 0.1312 0.1312 0.1900 0.1900 0.2119 0.2119 0.2562 0.2562 0.2927 0.2927 0.4307 0.4307 0.4603 0.4603 0.4833 0.4833 0.6376 0.6376 0.6712 0.6712 0.7413 0.7413 0.7824 0.7824 0.8107 0.8107 0.8917 0.8917 0.8985 0.8985 0.9465 0.9465 1.0166 1.0166 1.5704 1.5704 1.5989 1.5989 1.6185 1.6185 1.6446 1.6446 3.4930 3.4930 3.5739 3.5739 4.4833 4.4833 4.7132 4.7132 4.7903 4.7903 4.9142 4.9142 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.8092 0.8092 0.7205 0.7205 0.0701 0.0701 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 the Fermi energy is 0.9114 ev ! total energy = -1288.51848537 Ry Harris-Foulkes estimate = -1288.51848538 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -926.16742761 Ry hartree contribution = 507.00630146 Ry xc contribution = -291.52157122 Ry ewald contribution = -577.83364454 Ry smearing contrib. (-TS) = -0.00214346 Ry convergence has been achieved in 15 iterations Writing output data file In2CoSe4.save init_run : 4.76s CPU 4.92s WALL ( 1 calls) electrons : 187.10s CPU 192.94s WALL ( 1 calls) Called by init_run: wfcinit : 4.18s CPU 4.23s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 155.46s CPU 159.33s WALL ( 16 calls) sum_band : 29.03s CPU 30.11s WALL ( 16 calls) v_of_rho : 0.35s CPU 0.38s WALL ( 16 calls) v_h : 0.02s CPU 0.03s WALL ( 16 calls) v_xc : 0.32s CPU 0.34s WALL ( 16 calls) newd : 2.04s CPU 2.91s WALL ( 16 calls) mix_rho : 0.25s CPU 0.27s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.51s WALL ( 198 calls) cegterg : 149.60s CPU 153.35s WALL ( 96 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.61s WALL ( 96 calls) addusdens : 1.25s CPU 2.17s WALL ( 16 calls) Called by *egterg: h_psi : 116.35s CPU 117.06s WALL ( 358 calls) s_psi : 5.68s CPU 5.68s WALL ( 358 calls) g_psi : 0.25s CPU 0.24s WALL ( 256 calls) cdiaghg : 11.02s CPU 11.08s WALL ( 346 calls) cegterg:over : 6.66s CPU 6.64s WALL ( 256 calls) cegterg:upda : 5.76s CPU 5.76s WALL ( 256 calls) cegterg:last : 2.86s CPU 2.85s WALL ( 96 calls) cdiaghg:chol : 0.54s CPU 0.54s WALL ( 346 calls) cdiaghg:inve : 0.42s CPU 0.42s WALL ( 346 calls) cdiaghg:para : 0.79s CPU 0.82s WALL ( 692 calls) Called by h_psi: h_psi:vloc : 103.23s CPU 103.91s WALL ( 358 calls) h_psi:vnl : 12.34s CPU 12.36s WALL ( 358 calls) add_vuspsi : 5.72s CPU 5.69s WALL ( 358 calls) General routines calbec : 9.49s CPU 9.53s WALL ( 454 calls) fft : 0.57s CPU 0.64s WALL ( 306 calls) fftw : 119.94s CPU 120.53s WALL ( 171052 calls) Parallel routines fft_scatter : 48.81s CPU 49.22s WALL ( 171358 calls) PWSCF : 3m20.86s CPU 3m29.11s WALL This run was terminated on: 12:11:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=