Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 28 8 2428 2428 366 Max 29 29 9 2445 2445 376 Sum 1027 1027 295 87723 87723 13299 bravais-lattice index = 14 lattice parameter (alat) = 6.8125 a.u. unit-cell volume = 907.4713 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 6.812462 celldm(2)= 1.000000 celldm(3)= 3.314286 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 3.314286 ) 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 0.301724 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for S read from file: /users/gautes/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. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 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 0.1005747), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1005747), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1005747), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1005747), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1005747), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1005747), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1005747), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1005747), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1005747), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1005747), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1005747), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1005747), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1005747), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1005747), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1005747), 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 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 = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 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 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 87723 G-vectors FFT dimensions: ( 40, 40, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 638, 76) NL pseudopotentials 1.16 Mb ( 319, 238) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.01 Mb ( 1206) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.96 Mb ( 638, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.55 Mb ( 238, 2, 76) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.99303, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 50.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 13.2 secs total energy = -593.71026391 Ry Harris-Foulkes estimate = -597.72586314 Ry estimated scf accuracy < 4.67609575 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-03, avg # of iterations = 4.0 total cpu time spent up to now is 24.5 secs total energy = -585.70794657 Ry Harris-Foulkes estimate = -617.53942809 Ry estimated scf accuracy < 213.50179523 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-03, avg # of iterations = 5.3 total cpu time spent up to now is 36.6 secs total energy = -594.91737762 Ry Harris-Foulkes estimate = -599.84015411 Ry estimated scf accuracy < 22.82953297 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-03, avg # of iterations = 3.0 total cpu time spent up to now is 44.2 secs total energy = -597.27341600 Ry Harris-Foulkes estimate = -597.31714646 Ry estimated scf accuracy < 0.22459107 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 2.6 total cpu time spent up to now is 51.5 secs total energy = -597.28379134 Ry Harris-Foulkes estimate = -597.29710757 Ry estimated scf accuracy < 0.06842206 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.4 total cpu time spent up to now is 58.1 secs total energy = -597.28525752 Ry Harris-Foulkes estimate = -597.29152874 Ry estimated scf accuracy < 0.03152180 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 2.3 total cpu time spent up to now is 64.5 secs total energy = -597.28652752 Ry Harris-Foulkes estimate = -597.28746382 Ry estimated scf accuracy < 0.00540587 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-06, avg # of iterations = 4.4 total cpu time spent up to now is 72.7 secs total energy = -597.28672655 Ry Harris-Foulkes estimate = -597.28704760 Ry estimated scf accuracy < 0.00137226 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 4.2 total cpu time spent up to now is 80.3 secs total energy = -597.28687935 Ry Harris-Foulkes estimate = -597.28688751 Ry estimated scf accuracy < 0.00002352 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 3.6 total cpu time spent up to now is 89.8 secs total energy = -597.28688948 Ry Harris-Foulkes estimate = -597.28689093 Ry estimated scf accuracy < 0.00000392 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 96.7 secs total energy = -597.28689002 Ry Harris-Foulkes estimate = -597.28689015 Ry estimated scf accuracy < 0.00000044 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-10, avg # of iterations = 3.0 total cpu time spent up to now is 103.9 secs total energy = -597.28689009 Ry Harris-Foulkes estimate = -597.28689010 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 2.6 total cpu time spent up to now is 110.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11021 PWs) bands (ev): -62.3200 -62.3200 -34.3892 -34.3892 -33.4216 -33.4216 -33.4044 -33.4044 -7.9455 -7.9455 -7.9308 -7.9308 -7.8430 -7.8430 -7.8429 -7.8429 -7.5121 -7.5121 -7.4978 -7.4978 -7.3805 -7.3805 -7.3772 -7.3772 -7.3252 -7.3252 -7.3249 -7.3249 -7.1920 -7.1920 -6.9610 -6.9610 -5.5932 -5.5932 -4.5549 -4.5549 0.8767 0.8767 2.5929 2.5929 4.0411 4.0411 4.9517 4.9517 4.9914 4.9914 5.3688 5.3688 5.3860 5.3860 5.4429 5.4429 5.4449 5.4449 6.4437 6.4437 7.2178 7.2178 7.2897 7.2897 8.3334 8.3334 8.4864 8.4864 8.4865 8.4865 9.4247 9.4247 9.4268 9.4268 10.6444 10.6444 10.6687 10.6687 12.2655 12.2659 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 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 0.1006 ( 10984 PWs) bands (ev): -62.3188 -62.3188 -34.3890 -34.3890 -33.4213 -33.4213 -33.4043 -33.4043 -7.9423 -7.9423 -7.9348 -7.9348 -7.8430 -7.8430 -7.8429 -7.8429 -7.5117 -7.5117 -7.4993 -7.4993 -7.3804 -7.3804 -7.3773 -7.3773 -7.3251 -7.3251 -7.3249 -7.3249 -7.1480 -7.1480 -7.0165 -7.0165 -5.5536 -5.5536 -4.5892 -4.5892 1.0716 1.0716 2.1146 2.1146 4.6994 4.6994 4.9644 4.9644 5.0021 5.0021 5.2816 5.2816 5.3534 5.3534 5.4628 5.4628 5.5260 5.5260 5.8995 5.8995 7.2150 7.2150 7.2877 7.2877 8.4783 8.4783 8.4884 8.4884 8.5705 8.5705 9.3334 9.3334 9.4982 9.4982 10.6335 10.6335 10.6588 10.6588 12.3691 12.3691 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 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 ( 10973 PWs) bands (ev): -62.3181 -62.3181 -34.3901 -34.3901 -33.4218 -33.4218 -33.4063 -33.4063 -7.9905 -7.9905 -7.9124 -7.9124 -7.8506 -7.8506 -7.8421 -7.8421 -7.5968 -7.5968 -7.4543 -7.4543 -7.4015 -7.4015 -7.3651 -7.3651 -7.3416 -7.3416 -7.3351 -7.3351 -6.9540 -6.9540 -6.7456 -6.7456 -5.4683 -5.4683 -4.5098 -4.5098 1.0025 1.0025 2.4462 2.4462 4.0586 4.0586 4.2854 4.2854 4.4352 4.4352 4.8915 4.8915 5.0917 5.0917 5.1541 5.1541 5.3088 5.3088 6.3424 6.3424 6.4134 6.4134 6.9194 6.9194 8.4550 8.4550 8.7713 8.7713 8.7991 8.7991 9.9829 9.9829 10.1651 10.1651 10.3795 10.3795 10.6062 10.6062 11.9489 11.9490 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 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 0.1006 ( 10979 PWs) bands (ev): -62.3183 -62.3183 -34.3901 -34.3901 -33.4217 -33.4217 -33.4064 -33.4064 -7.9905 -7.9905 -7.9129 -7.9129 -7.8500 -7.8500 -7.8424 -7.8424 -7.5971 -7.5971 -7.4535 -7.4535 -7.4016 -7.4016 -7.3651 -7.3651 -7.3407 -7.3407 -7.3355 -7.3355 -6.9193 -6.9193 -6.7941 -6.7941 -5.4296 -5.4296 -4.5419 -4.5419 1.1681 1.1681 2.1054 2.1054 4.2189 4.2189 4.3185 4.3185 4.6447 4.6447 4.9054 4.9054 5.0348 5.0348 5.1131 5.1131 5.3372 5.3372 6.0631 6.0631 6.4694 6.4694 6.9174 6.9174 8.4604 8.4604 8.7796 8.7796 8.8987 8.8987 9.8899 9.8899 10.1624 10.1624 10.4084 10.4084 10.6071 10.6071 12.1377 12.1377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10945 PWs) bands (ev): -62.3163 -62.3163 -34.3926 -34.3926 -33.4231 -33.4231 -33.4108 -33.4108 -8.0321 -8.0321 -7.9548 -7.9548 -7.8547 -7.8547 -7.8405 -7.8405 -7.5982 -7.5982 -7.4822 -7.4822 -7.3918 -7.3918 -7.3684 -7.3684 -7.3453 -7.3453 -7.3337 -7.3337 -6.4083 -6.4083 -6.2207 -6.2207 -5.1420 -5.1420 -4.4165 -4.4165 1.1459 1.1459 1.6604 1.6604 2.8717 2.8717 3.2995 3.2995 4.1162 4.1162 4.4977 4.4977 4.6536 4.6536 4.9356 4.9356 5.2710 5.2710 5.3115 5.3115 5.8995 5.8995 6.3974 6.3974 8.2806 8.2806 9.0782 9.0782 9.1112 9.1112 9.8737 9.8737 10.1449 10.1449 10.4842 10.4842 10.5671 10.5671 11.9515 11.9515 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 0.3913 0.3913 0.0536 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1006 ( 10953 PWs) bands (ev): -62.3166 -62.3166 -34.3927 -34.3927 -33.4232 -33.4232 -33.4109 -33.4109 -8.0322 -8.0322 -7.9548 -7.9548 -7.8544 -7.8544 -7.8407 -7.8407 -7.5985 -7.5985 -7.4817 -7.4817 -7.3919 -7.3919 -7.3683 -7.3683 -7.3453 -7.3453 -7.3337 -7.3337 -6.3795 -6.3795 -6.2616 -6.2616 -5.1080 -5.1080 -4.4415 -4.4415 1.1571 1.1571 1.6912 1.6912 2.8524 2.8524 3.2232 3.2232 4.2620 4.2620 4.4932 4.4932 4.6458 4.6458 4.6675 4.6675 5.3031 5.3031 5.4009 5.4009 6.0227 6.0227 6.4000 6.4000 8.2541 8.2541 9.0787 9.0787 9.1110 9.1110 9.7929 9.7929 10.2551 10.2551 10.4259 10.4259 10.5602 10.5602 11.6573 11.6573 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 0.3819 0.3819 0.0543 0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 10963 PWs) bands (ev): -62.3161 -62.3161 -34.3954 -34.3954 -33.4257 -33.4257 -33.4146 -33.4146 -8.0536 -8.0536 -8.0142 -8.0142 -7.8485 -7.8485 -7.8405 -7.8405 -7.5636 -7.5636 -7.5061 -7.5061 -7.3867 -7.3867 -7.3770 -7.3770 -7.3365 -7.3365 -7.3265 -7.3265 -5.7223 -5.7223 -5.5760 -5.5760 -4.7751 -4.7751 -4.3952 -4.3952 0.4211 0.4211 0.4503 0.4503 2.6567 2.6567 2.9341 2.9341 3.6945 3.6945 4.0999 4.0999 4.2389 4.2389 4.5629 4.5629 5.1042 5.1042 5.3929 5.3929 5.4195 5.4195 6.0198 6.0198 8.0295 8.0295 9.1145 9.1145 9.1535 9.1535 9.6446 9.6446 9.8494 9.8494 10.1833 10.1833 10.6530 10.6530 11.2087 11.2087 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 0.0427 0.0427 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1006 ( 10975 PWs) bands (ev): -62.3165 -62.3165 -34.3955 -34.3955 -33.4259 -33.4259 -33.4146 -33.4146 -8.0537 -8.0537 -8.0142 -8.0142 -7.8485 -7.8485 -7.8406 -7.8406 -7.5637 -7.5637 -7.5059 -7.5059 -7.3867 -7.3867 -7.3769 -7.3769 -7.3365 -7.3365 -7.3265 -7.3265 -5.7049 -5.7049 -5.6005 -5.6005 -4.7563 -4.7563 -4.4070 -4.4070 0.3227 0.3227 0.5582 0.5582 2.5285 2.5285 3.1578 3.1578 3.6397 3.6397 4.0898 4.0898 4.2524 4.2524 4.5233 4.5233 4.8650 4.8650 5.3827 5.3827 5.6652 5.6652 6.0310 6.0310 8.0392 8.0392 9.0907 9.0907 9.1372 9.1372 9.6775 9.6775 9.8420 9.8420 10.3034 10.3034 10.6378 10.6378 10.8316 10.8316 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 0.2042 0.2042 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10994 PWs) bands (ev): -62.3169 -62.3169 -34.3967 -34.3967 -33.4273 -33.4273 -33.4159 -33.4159 -8.0514 -8.0514 -8.0467 -8.0467 -7.8437 -7.8437 -7.8428 -7.8428 -7.5322 -7.5322 -7.5299 -7.5299 -7.3836 -7.3836 -7.3828 -7.3828 -7.3268 -7.3268 -7.3268 -7.3268 -5.3135 -5.3135 -5.2233 -5.2233 -4.5834 -4.5834 -4.5086 -4.5086 -0.1336 -0.1336 -0.0797 -0.0797 2.4920 2.4920 3.1742 3.1742 3.6798 3.6798 3.9484 3.9484 4.0800 4.0800 4.1427 4.1427 4.8801 4.8801 5.4356 5.4356 5.5260 5.5260 5.8854 5.8854 7.8860 7.8860 9.1004 9.1004 9.1762 9.1762 9.4738 9.4738 9.7251 9.7251 10.2556 10.2556 10.6016 10.6016 10.7086 10.7086 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 0.1118 0.1118 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1006 ( 10974 PWs) bands (ev): -62.3162 -62.3162 -34.3966 -34.3966 -33.4272 -33.4272 -33.4157 -33.4157 -8.0514 -8.0514 -8.0467 -8.0467 -7.8436 -7.8436 -7.8429 -7.8429 -7.5318 -7.5318 -7.5303 -7.5303 -7.3837 -7.3837 -7.3827 -7.3827 -7.3270 -7.3270 -7.3266 -7.3266 -5.3078 -5.3078 -5.2306 -5.2306 -4.5776 -4.5776 -4.5126 -4.5126 -0.1723 -0.1723 -0.0358 -0.0358 2.4181 2.4181 3.2480 3.2480 3.7616 3.7616 3.9403 3.9403 4.0934 4.0934 4.1481 4.1481 4.7176 4.7176 5.4233 5.4233 5.5832 5.5832 5.8977 5.8977 7.9283 7.9283 9.1001 9.1001 9.1841 9.1841 9.4298 9.4298 9.7274 9.7274 10.1741 10.1741 10.5542 10.5542 10.6927 10.6927 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 0.1134 0.1134 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 10963 PWs) bands (ev): -62.3171 -62.3171 -34.3919 -34.3919 -33.4226 -33.4226 -33.4097 -33.4097 -8.0242 -8.0242 -7.9356 -7.9356 -7.8595 -7.8595 -7.8337 -7.8337 -7.6151 -7.6151 -7.4651 -7.4651 -7.3981 -7.3981 -7.3651 -7.3651 -7.3432 -7.3432 -7.3393 -7.3393 -6.5757 -6.5757 -6.3816 -6.3816 -5.2419 -5.2419 -4.4396 -4.4396 1.1605 1.1605 1.9924 1.9924 3.2794 3.2794 3.5757 3.5757 4.0966 4.0966 4.5008 4.5008 4.5731 4.5731 5.0527 5.0527 5.1784 5.1784 5.6157 5.6157 6.0416 6.0416 6.4086 6.4086 8.5303 8.5303 8.8812 8.8812 9.1153 9.1153 10.1830 10.1830 10.2198 10.2198 10.8019 10.8019 10.8660 10.8660 11.8203 11.8203 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 0.0403 0.0403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1006 ( 10979 PWs) bands (ev): -62.3177 -62.3177 -34.3920 -34.3920 -33.4227 -33.4227 -33.4098 -33.4098 -8.0243 -8.0243 -7.9358 -7.9358 -7.8592 -7.8592 -7.8338 -7.8338 -7.6153 -7.6153 -7.4646 -7.4646 -7.3983 -7.3983 -7.3650 -7.3650 -7.3430 -7.3430 -7.3395 -7.3395 -6.5451 -6.5451 -6.4252 -6.4252 -5.2054 -5.2054 -4.4676 -4.4676 1.2347 1.2347 1.9311 1.9311 3.2695 3.2695 3.4161 3.4161 4.3473 4.3473 4.4230 4.4230 4.6191 4.6191 4.8794 4.8794 5.2650 5.2650 5.7505 5.7505 5.9816 5.9816 6.3771 6.3771 8.5348 8.5348 8.8504 8.8504 9.1317 9.1317 10.1057 10.1057 10.3127 10.3127 10.7775 10.7775 10.8972 10.8972 11.8137 11.8137 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 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 10968 PWs) bands (ev): -62.3166 -62.3166 -34.3947 -34.3947 -33.4245 -33.4245 -33.4141 -33.4141 -8.0549 -8.0549 -7.9853 -7.9853 -7.8570 -7.8570 -7.8258 -7.8258 -7.6071 -7.6071 -7.4747 -7.4747 -7.3978 -7.3978 -7.3662 -7.3662 -7.3432 -7.3432 -7.3306 -7.3306 -5.9590 -5.9590 -5.7919 -5.7919 -4.8909 -4.8909 -4.3756 -4.3756 0.8614 0.8614 0.9614 0.9614 2.7195 2.7195 3.1062 3.1062 3.5763 3.5763 3.8821 3.8821 4.0409 4.0409 4.8497 4.8497 5.1750 5.1750 5.2237 5.2237 5.4547 5.4547 5.9175 5.9175 8.4077 8.4077 9.0060 9.0060 9.1868 9.1868 10.0622 10.0622 10.2926 10.2926 10.6586 10.6586 10.8883 10.8883 11.7536 11.7536 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 0.9923 0.9923 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1006 ( 10970 PWs) bands (ev): -62.3167 -62.3167 -34.3947 -34.3947 -33.4245 -33.4245 -33.4141 -33.4141 -8.0549 -8.0549 -7.9852 -7.9852 -7.8569 -7.8569 -7.8258 -7.8258 -7.6072 -7.6072 -7.4745 -7.4745 -7.3978 -7.3978 -7.3662 -7.3662 -7.3432 -7.3432 -7.3306 -7.3306 -5.9355 -5.9355 -5.8254 -5.8254 -4.8635 -4.8635 -4.3938 -4.3938 0.7606 0.7606 1.0825 1.0825 2.6939 2.6939 3.1493 3.1493 3.6037 3.6037 3.7928 3.7928 4.1289 4.1289 4.6252 4.6252 5.0406 5.0406 5.3736 5.3736 5.6188 5.6188 5.9301 5.9301 8.3967 8.3967 8.9866 8.9866 9.1794 9.1794 10.1466 10.1466 10.2727 10.2727 10.6921 10.6921 10.8685 10.8685 11.4493 11.4493 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 0.9981 0.9981 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 10947 PWs) bands (ev): -62.3153 -62.3153 -34.3965 -34.3965 -33.4262 -33.4262 -33.4165 -33.4165 -8.0708 -8.0708 -8.0194 -8.0194 -7.8534 -7.8534 -7.8232 -7.8232 -7.5921 -7.5921 -7.4814 -7.4814 -7.3994 -7.3994 -7.3680 -7.3680 -7.3389 -7.3389 -7.3217 -7.3217 -5.3494 -5.3494 -5.2448 -5.2448 -4.6199 -4.6199 -4.4385 -4.4385 0.0713 0.0713 0.1154 0.1154 2.6055 2.6055 3.1025 3.1025 3.4047 3.4047 3.5220 3.5220 3.7332 3.7332 4.3296 4.3296 4.9318 4.9318 5.3008 5.3008 5.4185 5.4185 5.5833 5.5833 8.2506 8.2506 9.0436 9.0436 9.1479 9.1479 10.0111 10.0111 10.3576 10.3576 10.5505 10.5505 10.6975 10.6975 11.0354 11.0354 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 0.8907 0.8907 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1006 ( 10971 PWs) bands (ev): -62.3162 -62.3162 -34.3966 -34.3966 -33.4263 -33.4263 -33.4166 -33.4166 -8.0708 -8.0708 -8.0194 -8.0194 -7.8534 -7.8534 -7.8232 -7.8232 -7.5921 -7.5921 -7.4814 -7.4814 -7.3994 -7.3994 -7.3680 -7.3680 -7.3389 -7.3389 -7.3217 -7.3217 -5.3407 -5.3407 -5.2565 -5.2565 -4.6125 -4.6125 -4.4427 -4.4427 0.0207 0.0207 0.1714 0.1714 2.5429 2.5429 3.1469 3.1469 3.3439 3.3439 3.5925 3.5925 3.7731 3.7731 4.4296 4.4296 4.7797 4.7797 5.3314 5.3314 5.3490 5.3490 5.6151 5.6151 8.2918 8.2918 9.0196 9.0196 9.1510 9.1510 10.0495 10.0495 10.2447 10.2447 10.5788 10.5788 10.6572 10.6572 10.9675 10.9675 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 0.9794 0.9794 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10958 PWs) bands (ev): -62.3158 -62.3158 -34.3965 -34.3965 -33.4250 -33.4250 -33.4178 -33.4178 -8.0777 -8.0777 -8.0048 -8.0048 -7.8563 -7.8563 -7.8065 -7.8065 -7.6275 -7.6275 -7.4570 -7.4570 -7.4118 -7.4118 -7.3611 -7.3611 -7.3431 -7.3431 -7.3239 -7.3239 -5.3827 -5.3827 -5.2657 -5.2657 -4.6370 -4.6370 -4.3909 -4.3909 0.3328 0.3328 0.3558 0.3558 2.5437 2.5437 2.8480 2.8480 3.2152 3.2152 3.2387 3.2387 3.6403 3.6403 4.5080 4.5080 4.7498 4.7498 5.1981 5.1981 5.2511 5.2511 5.5032 5.5032 8.5771 8.5771 8.9374 8.9374 9.1311 9.1311 10.1533 10.1533 10.2477 10.2477 11.0076 11.0076 11.4418 11.4418 11.6337 11.6337 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 0.9999 0.9999 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1006 ( 10975 PWs) bands (ev): -62.3164 -62.3164 -34.3966 -34.3966 -33.4252 -33.4252 -33.4178 -33.4178 -8.0777 -8.0777 -8.0048 -8.0048 -7.8563 -7.8563 -7.8065 -7.8065 -7.6276 -7.6276 -7.4570 -7.4570 -7.4118 -7.4118 -7.3611 -7.3611 -7.3431 -7.3431 -7.3239 -7.3239 -5.3688 -5.3688 -5.2848 -5.2848 -4.6239 -4.6239 -4.3985 -4.3985 0.2590 0.2590 0.4346 0.4346 2.6058 2.6058 2.7524 2.7524 3.0393 3.0393 3.3563 3.3563 3.8165 3.8165 4.5257 4.5257 4.8159 4.8159 4.8588 4.8588 5.4121 5.4121 5.4877 5.4877 8.5643 8.5643 8.9793 8.9793 9.1290 9.1290 10.1078 10.1078 10.2331 10.2331 11.0471 11.0471 11.6222 11.6222 11.7592 11.7592 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 0.9989 0.9989 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 10964 PWs) bands (ev): -62.3158 -62.3158 -34.3974 -34.3974 -33.4251 -33.4251 -33.4196 -33.4196 -8.0865 -8.0865 -8.0116 -8.0116 -7.8554 -7.8554 -7.7985 -7.7985 -7.6348 -7.6348 -7.4499 -7.4499 -7.4190 -7.4190 -7.3603 -7.3603 -7.3425 -7.3425 -7.3202 -7.3202 -5.0410 -5.0410 -4.9902 -4.9902 -4.5317 -4.5317 -4.4823 -4.4823 0.0693 0.0693 0.0981 0.0981 2.1897 2.1897 2.4519 2.4519 3.2333 3.2333 3.4441 3.4441 3.9172 3.9172 3.9755 3.9755 4.3875 4.3875 5.2172 5.2172 5.2382 5.2382 5.3725 5.3725 8.6061 8.6061 8.9894 8.9894 9.0401 9.0401 10.2469 10.2469 10.2746 10.2746 11.0307 11.0307 11.1613 11.1613 11.4238 11.4238 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 0.9977 0.9977 0.9136 0.9136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1006 ( 10946 PWs) bands (ev): -62.3152 -62.3152 -34.3973 -34.3973 -33.4249 -33.4249 -33.4196 -33.4196 -8.0865 -8.0865 -8.0116 -8.0116 -7.8554 -7.8554 -7.7985 -7.7985 -7.6348 -7.6348 -7.4499 -7.4499 -7.4190 -7.4190 -7.3603 -7.3603 -7.3425 -7.3425 -7.3202 -7.3202 -5.0385 -5.0385 -4.9930 -4.9930 -4.5320 -4.5320 -4.4817 -4.4817 0.0508 0.0508 0.1207 0.1207 2.2349 2.2349 2.3835 2.3835 3.1631 3.1631 3.3907 3.3907 3.9630 3.9630 4.1629 4.1629 4.5304 4.5304 5.0129 5.0129 5.2141 5.2141 5.3309 5.3309 8.6254 8.6254 8.9951 8.9951 9.0552 9.0552 10.1282 10.1282 10.2301 10.2301 11.1181 11.1181 11.3838 11.3838 11.6808 11.6808 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 0.9965 0.9965 0.7763 0.7763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1006 ( 10979 PWs) bands (ev): -62.3183 -62.3183 -34.3901 -34.3901 -33.4217 -33.4217 -33.4064 -33.4064 -7.9904 -7.9904 -7.9130 -7.9130 -7.8499 -7.8499 -7.8424 -7.8424 -7.5970 -7.5970 -7.4538 -7.4538 -7.4014 -7.4014 -7.3650 -7.3650 -7.3409 -7.3409 -7.3354 -7.3354 -6.9193 -6.9193 -6.7941 -6.7941 -5.4294 -5.4294 -4.5421 -4.5421 1.1682 1.1682 2.1089 2.1089 4.1852 4.1852 4.3061 4.3061 4.6179 4.6179 4.9362 4.9362 5.0501 5.0501 5.1778 5.1778 5.3698 5.3698 6.0000 6.0000 6.4439 6.4439 6.9138 6.9138 8.4820 8.4820 8.7785 8.7785 8.8646 8.8646 10.0438 10.0438 10.1217 10.1217 10.3481 10.3481 10.6046 10.6046 11.9564 11.9564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1006 ( 10953 PWs) bands (ev): -62.3166 -62.3166 -34.3927 -34.3927 -33.4232 -33.4232 -33.4109 -33.4109 -8.0322 -8.0322 -7.9549 -7.9549 -7.8542 -7.8542 -7.8409 -7.8409 -7.5984 -7.5984 -7.4819 -7.4819 -7.3918 -7.3918 -7.3684 -7.3684 -7.3454 -7.3454 -7.3337 -7.3337 -6.3786 -6.3786 -6.2630 -6.2630 -5.1061 -5.1061 -4.4431 -4.4431 1.1444 1.1444 1.7269 1.7269 2.9410 2.9410 3.0358 3.0358 4.3230 4.3230 4.5303 4.5303 4.6079 4.6079 4.6953 4.6953 5.3262 5.3262 5.6027 5.6027 5.7628 5.7628 6.3897 6.3897 8.2674 8.2674 9.0674 9.0674 9.1002 9.1002 9.9260 9.9260 10.2329 10.2329 10.3909 10.3909 10.5692 10.5692 11.6624 11.6624 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 0.5858 0.5858 0.1132 0.1132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1006 ( 10975 PWs) bands (ev): -62.3165 -62.3165 -34.3955 -34.3955 -33.4259 -33.4259 -33.4146 -33.4146 -8.0536 -8.0536 -8.0142 -8.0142 -7.8483 -7.8483 -7.8407 -7.8407 -7.5636 -7.5636 -7.5061 -7.5061 -7.3866 -7.3866 -7.3770 -7.3770 -7.3365 -7.3365 -7.3265 -7.3265 -5.7008 -5.7008 -5.6062 -5.6062 -4.7509 -4.7509 -4.4108 -4.4108 0.3096 0.3096 0.5712 0.5712 2.6164 2.6164 2.9697 2.9697 3.8464 3.8464 4.1033 4.1033 4.2346 4.2346 4.3060 4.3060 4.9438 4.9438 5.3972 5.3972 5.7223 5.7223 6.0199 6.0199 8.0060 8.0060 9.1063 9.1063 9.1432 9.1432 9.6117 9.6117 9.9329 9.9329 10.1403 10.1403 10.6456 10.6456 11.0209 11.0209 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 0.0754 0.0754 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1006 ( 10970 PWs) bands (ev): -62.3167 -62.3167 -34.3947 -34.3947 -33.4245 -33.4245 -33.4141 -33.4141 -8.0549 -8.0549 -7.9853 -7.9853 -7.8569 -7.8569 -7.8259 -7.8259 -7.6071 -7.6071 -7.4746 -7.4746 -7.3978 -7.3978 -7.3662 -7.3662 -7.3432 -7.3432 -7.3306 -7.3306 -5.9339 -5.9339 -5.8277 -5.8277 -4.8612 -4.8612 -4.3955 -4.3955 0.7509 0.7509 1.0956 1.0956 2.8233 2.8233 2.9223 2.9223 3.7338 3.7338 3.7752 3.7752 4.1705 4.1705 4.5036 4.5036 5.1015 5.1015 5.4212 5.4212 5.6072 5.6072 5.8953 5.8953 8.3807 8.3807 9.0048 9.0048 9.1816 9.1816 10.1221 10.1221 10.3398 10.3398 10.5422 10.5422 10.9528 10.9528 11.5541 11.5541 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 0.9930 0.9930 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1006 ( 10971 PWs) bands (ev): -62.3162 -62.3162 -34.3966 -34.3966 -33.4263 -33.4263 -33.4166 -33.4166 -8.0708 -8.0708 -8.0194 -8.0194 -7.8534 -7.8534 -7.8232 -7.8232 -7.5921 -7.5921 -7.4814 -7.4814 -7.3994 -7.3994 -7.3680 -7.3680 -7.3389 -7.3389 -7.3217 -7.3217 -5.3378 -5.3378 -5.2604 -5.2604 -4.6090 -4.6090 -4.4452 -4.4452 0.0128 0.0128 0.1787 0.1787 2.5579 2.5579 3.1037 3.1037 3.3744 3.3744 3.5482 3.5482 3.9479 3.9479 4.2200 4.2200 4.7829 4.7829 5.3135 5.3135 5.4477 5.4477 5.6280 5.6280 8.2566 8.2566 9.0524 9.0524 9.1529 9.1529 10.0096 10.0096 10.2315 10.2315 10.4617 10.4617 10.6830 10.6830 11.1216 11.1216 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 0.8104 0.8104 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0722 ev ! total energy = -597.28689010 Ry Harris-Foulkes estimate = -597.28689010 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -392.42648472 Ry hartree contribution = 238.54965897 Ry xc contribution = -127.42301580 Ry ewald contribution = -315.98651476 Ry smearing contrib. (-TS) = -0.00053379 Ry convergence has been achieved in 13 iterations Writing output data file CrxGaS2x2.save init_run : 2.61s CPU 2.82s WALL ( 1 calls) electrons : 104.12s CPU 105.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 2.38s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 88.71s CPU 90.26s WALL ( 13 calls) sum_band : 13.78s CPU 13.87s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.06s WALL ( 14 calls) newd : 1.57s CPU 1.60s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.52s WALL ( 675 calls) cegterg : 81.70s CPU 82.38s WALL ( 325 calls) Called by sum_band: sum_band:bec : 2.25s CPU 2.23s WALL ( 325 calls) addusdens : 0.88s CPU 0.90s WALL ( 13 calls) Called by *egterg: h_psi : 53.92s CPU 54.44s WALL ( 1415 calls) s_psi : 4.39s CPU 4.46s WALL ( 1415 calls) g_psi : 0.14s CPU 0.15s WALL ( 1065 calls) cdiaghg : 13.44s CPU 13.56s WALL ( 1390 calls) cegterg:over : 3.87s CPU 3.84s WALL ( 1065 calls) cegterg:upda : 3.34s CPU 3.37s WALL ( 1065 calls) cegterg:last : 1.20s CPU 1.22s WALL ( 329 calls) cdiaghg:chol : 0.77s CPU 0.81s WALL ( 1390 calls) cdiaghg:inve : 0.52s CPU 0.52s WALL ( 1390 calls) cdiaghg:para : 1.02s CPU 0.95s WALL ( 2780 calls) Called by h_psi: h_psi:vloc : 44.04s CPU 44.48s WALL ( 1415 calls) h_psi:vnl : 9.63s CPU 9.71s WALL ( 1415 calls) add_vuspsi : 5.18s CPU 5.24s WALL ( 1415 calls) General routines calbec : 6.04s CPU 6.06s WALL ( 1740 calls) fft : 0.10s CPU 0.10s WALL ( 262 calls) fftw : 49.54s CPU 50.03s WALL ( 314744 calls) Parallel routines fft_scatter : 17.84s CPU 17.69s WALL ( 315006 calls) PWSCF : 1m51.70s CPU 1m57.01s WALL This run was terminated on: 17:27:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=