Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:30 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 31 25 7 1881 1389 205 Max 32 26 8 1889 1407 212 Sum 2237 1829 509 135703 100595 15031 bravais-lattice index = 14 lattice parameter (alat) = 7.4342 a.u. unit-cell volume = 2105.9580 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 7.434182 celldm(2)= 2.078800 celldm(3)= 2.465684 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.078800 0.000000 ) a(3) = ( 0.000000 0.000000 2.465684 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.481047 -0.000000 ) b(3) = ( 0.000000 0.000000 0.405567 ) PseudoPot. # 1 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. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Br 7.00 79.90400 Br( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0394001 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2328419 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.0394001 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.2328419 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.0394001 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.2328419 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] 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 =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0394001 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2328419 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1351890), wk = 0.0238095 k( 3) = ( 0.0000000 0.1202617 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1202617 0.1351890), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2405234 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2405234 0.1351890), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1351890), wk = 0.0476190 k( 9) = ( 0.1428571 0.1202617 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1202617 0.1351890), wk = 0.0952381 k( 11) = ( 0.1428571 -0.2405234 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2405234 0.1351890), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1351890), wk = 0.0476190 k( 15) = ( 0.2857143 0.1202617 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1202617 0.1351890), wk = 0.0952381 k( 17) = ( 0.2857143 -0.2405234 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2405234 0.1351890), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1351890), wk = 0.0476190 k( 21) = ( 0.4285714 0.1202617 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1202617 0.1351890), wk = 0.0952381 k( 23) = ( 0.4285714 -0.2405234 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2405234 0.1351890), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0952381 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0952381 k( 17) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0952381 k( 23) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 135703 G-vectors FFT dimensions: ( 40, 80, 96) Smooth grid: 100595 G-vectors FFT dimensions: ( 36, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 358, 86) NL pseudopotentials 0.90 Mb ( 179, 328) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1885) G-vector shells 0.01 Mb ( 958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 358, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.86 Mb ( 328, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.99744, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 50.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.12E-04, avg # of iterations = 1.2 total cpu time spent up to now is 24.7 secs total energy = -282.78179695 Ry Harris-Foulkes estimate = -283.22533169 Ry estimated scf accuracy < 0.62955377 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 3.0 total cpu time spent up to now is 36.4 secs total energy = -282.90856413 Ry Harris-Foulkes estimate = -283.25178319 Ry estimated scf accuracy < 0.71366025 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 45.9 secs total energy = -283.05804532 Ry Harris-Foulkes estimate = -283.06091125 Ry estimated scf accuracy < 0.00766781 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 5.6 total cpu time spent up to now is 60.4 secs total energy = -283.06093645 Ry Harris-Foulkes estimate = -283.06169495 Ry estimated scf accuracy < 0.00172546 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 5.1 total cpu time spent up to now is 73.0 secs total energy = -283.06127379 Ry Harris-Foulkes estimate = -283.06143295 Ry estimated scf accuracy < 0.00034159 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 3.0 total cpu time spent up to now is 83.7 secs total energy = -283.06137157 Ry Harris-Foulkes estimate = -283.06137561 Ry estimated scf accuracy < 0.00003256 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 2.3 total cpu time spent up to now is 94.1 secs total energy = -283.06138762 Ry Harris-Foulkes estimate = -283.06138157 Ry estimated scf accuracy < 0.00000171 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 3.1 total cpu time spent up to now is 106.1 secs total energy = -283.06139325 Ry Harris-Foulkes estimate = -283.06139021 Ry estimated scf accuracy < 0.00000080 Ry iteration # 9 ecut= 50.00 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 117.8 secs total energy = -283.06139641 Ry Harris-Foulkes estimate = -283.06139678 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 130.7 secs total energy = -283.06139940 Ry Harris-Foulkes estimate = -283.06139944 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 143.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12611 PWs) bands (ev): -9.8416 -9.8416 -9.3981 -9.3981 -9.3263 -9.3263 -9.1589 -9.1589 -8.7628 -8.7628 -8.3660 -8.3660 -7.1485 -7.1485 -7.0641 -7.0641 -4.0670 -4.0670 -3.9062 -3.9062 -2.4826 -2.4826 -1.7197 -1.7197 0.6074 0.6074 0.6222 0.6222 1.2554 1.2554 1.4693 1.4693 1.6168 1.6168 1.6733 1.6733 1.8149 1.8149 1.9418 1.9418 2.7387 2.7387 3.0375 3.0375 3.1200 3.1200 3.1412 3.1412 3.1919 3.1919 3.2194 3.2194 3.4190 3.4190 3.4439 3.4439 3.4443 3.4443 3.6087 3.6087 3.6610 3.6610 3.6988 3.6988 3.8032 3.8032 4.4460 4.4460 4.5321 4.5321 4.6596 4.6596 6.5255 6.5255 6.9127 6.9127 7.4350 7.4350 7.4672 7.4672 7.7192 7.7192 7.7753 7.7753 8.0590 8.0590 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 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 0.1352 ( 12587 PWs) bands (ev): -9.7581 -9.7581 -9.5430 -9.5430 -9.3067 -9.3067 -9.2127 -9.2127 -8.6020 -8.6020 -8.4203 -8.4203 -7.1275 -7.1275 -7.0855 -7.0855 -4.0642 -4.0642 -3.9886 -3.9886 -2.2558 -2.2558 -1.8724 -1.8724 0.4699 0.4699 0.5255 0.5255 1.3255 1.3255 1.4690 1.4690 1.6781 1.6781 1.7890 1.7890 2.0402 2.0402 2.1177 2.1177 2.5705 2.5705 2.8626 2.8626 2.9523 2.9523 3.0066 3.0066 3.1448 3.1448 3.3109 3.3109 3.3673 3.3673 3.4006 3.4006 3.4532 3.4532 3.5535 3.5535 3.6280 3.6280 3.7083 3.7083 4.1859 4.1859 4.4336 4.4336 4.6804 4.6804 4.6937 4.6937 6.4842 6.4842 6.7972 6.7972 7.2004 7.2004 7.4445 7.4445 7.6180 7.6180 7.8179 7.8179 7.9942 7.9942 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 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 0.1203-0.0000 ( 12587 PWs) bands (ev): -9.7866 -9.7866 -9.4759 -9.4759 -9.3027 -9.3027 -9.1843 -9.1843 -8.7132 -8.7132 -8.4359 -8.4359 -7.1065 -7.1065 -7.0472 -7.0472 -4.0591 -4.0591 -3.9393 -3.9393 -2.3263 -2.3263 -1.7805 -1.7805 0.4228 0.4228 0.4464 0.4464 1.2834 1.2834 1.3324 1.3324 1.5432 1.5432 1.6058 1.6058 2.1165 2.1165 2.2735 2.2735 2.6819 2.6819 2.8187 2.8187 2.8661 2.8661 3.0383 3.0383 3.2385 3.2385 3.2651 3.2651 3.3217 3.3217 3.4306 3.4306 3.5546 3.5546 3.6210 3.6210 3.7470 3.7470 4.0037 4.0037 4.0474 4.0474 4.3372 4.3372 4.6713 4.6713 4.6764 4.6764 6.6084 6.6084 6.9447 6.9447 7.2599 7.2599 7.5275 7.5275 7.6543 7.6543 7.7661 7.7661 7.9835 7.9835 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 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 0.1203 0.1352 ( 12585 PWs) bands (ev): -9.7092 -9.7092 -9.5284 -9.5284 -9.3489 -9.3489 -9.2521 -9.2521 -8.5864 -8.5864 -8.4595 -8.4595 -7.0928 -7.0928 -7.0632 -7.0632 -4.0554 -4.0554 -3.9970 -3.9970 -2.1838 -2.1838 -1.9125 -1.9125 0.3790 0.3790 0.5085 0.5085 1.3563 1.3563 1.4405 1.4405 1.5790 1.5790 1.8180 1.8180 1.9921 1.9921 2.1866 2.1866 2.4107 2.4107 2.5307 2.5307 2.8485 2.8485 2.9227 2.9227 3.2371 3.2371 3.3527 3.3527 3.4335 3.4335 3.4978 3.4978 3.6273 3.6273 3.6794 3.6794 3.8768 3.8768 3.9260 3.9260 4.2033 4.2033 4.4404 4.4404 4.6176 4.6176 4.7105 4.7105 6.4315 6.4315 6.7260 6.7260 7.2648 7.2648 7.4972 7.4972 7.6422 7.6422 7.7556 7.7556 7.9624 7.9624 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 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 = 0.0000-0.2405 0.0000 ( 12630 PWs) bands (ev): -9.6421 -9.6421 -9.6421 -9.6421 -9.2444 -9.2444 -9.2444 -9.2444 -8.5842 -8.5842 -8.5842 -8.5842 -7.0482 -7.0482 -7.0482 -7.0482 -4.0111 -4.0111 -4.0111 -4.0111 -2.0052 -2.0052 -2.0052 -2.0052 0.2755 0.2755 0.2755 0.2755 1.3171 1.3171 1.3171 1.3171 1.5020 1.5020 1.5020 1.5020 2.3765 2.3765 2.3765 2.3765 2.7556 2.7556 2.7556 2.7556 2.8749 2.8749 2.8749 2.8749 3.1885 3.1885 3.1885 3.1885 3.2782 3.2782 3.2782 3.2782 3.6890 3.6890 3.6890 3.6890 3.9467 3.9467 3.9467 3.9467 4.3426 4.3426 4.3426 4.3426 4.7080 4.7080 4.7080 4.7080 6.8705 6.8705 6.8705 6.8705 7.3187 7.3187 7.3187 7.3187 7.7007 7.7007 7.7007 7.7008 7.8810 7.8810 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 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 = 0.0000-0.2405 0.1352 ( 12562 PWs) bands (ev): -9.5916 -9.5916 -9.5916 -9.5916 -9.3370 -9.3370 -9.3370 -9.3370 -8.5338 -8.5338 -8.5338 -8.5338 -7.0503 -7.0503 -7.0503 -7.0503 -4.0257 -4.0257 -4.0257 -4.0257 -2.0327 -2.0327 -2.0327 -2.0327 0.3845 0.3845 0.3845 0.3845 1.4197 1.4197 1.4197 1.4197 1.6432 1.6432 1.6432 1.6432 2.0561 2.0561 2.0561 2.0561 2.3488 2.3488 2.3488 2.3488 2.8203 2.8203 2.8203 2.8203 3.3781 3.3781 3.3781 3.3781 3.5557 3.5557 3.5557 3.5557 3.7147 3.7147 3.7147 3.7147 4.0571 4.0571 4.0571 4.0571 4.3710 4.3710 4.3710 4.3710 4.6314 4.6314 4.6314 4.6314 6.5652 6.5652 6.5652 6.5652 7.4769 7.4769 7.4769 7.4769 7.6091 7.6091 7.6091 7.6091 7.9056 7.9056 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 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 = 0.1429-0.0000-0.0000 ( 12579 PWs) bands (ev): -9.7327 -9.7327 -9.3167 -9.3167 -9.2710 -9.2710 -9.1168 -9.1168 -8.6645 -8.6645 -8.3054 -8.3054 -7.1095 -7.1095 -7.0463 -7.0463 -4.1080 -4.1080 -3.9985 -3.9985 -2.5225 -2.5225 -1.8848 -1.8848 0.5000 0.5000 0.6684 0.6684 0.8277 0.8277 0.8771 0.8771 1.2335 1.2335 1.7815 1.7815 1.8564 1.8564 2.0521 2.0521 2.1546 2.1546 2.3213 2.3213 2.5708 2.5708 2.6940 2.6940 2.9658 2.9658 3.1433 3.1433 3.2704 3.2704 3.4035 3.4035 3.6425 3.6425 3.8655 3.8655 3.9644 3.9644 3.9972 3.9972 4.2880 4.2880 4.3407 4.3407 4.5633 4.5633 4.7945 4.7945 6.9534 6.9534 7.2720 7.2720 7.4359 7.4359 7.5351 7.5351 7.6770 7.6770 7.8527 7.8527 8.0689 8.0689 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 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 = 0.1429-0.0000 0.1352 ( 12576 PWs) bands (ev): -9.6535 -9.6535 -9.4517 -9.4517 -9.2479 -9.2479 -9.1637 -9.1637 -8.5239 -8.5239 -8.3577 -8.3577 -7.0933 -7.0933 -7.0619 -7.0619 -4.1077 -4.1077 -4.0560 -4.0560 -2.3357 -2.3357 -2.0173 -2.0173 0.4347 0.4347 0.5247 0.5247 0.7915 0.7915 0.8895 0.8895 1.3293 1.3293 1.5962 1.5962 1.9415 1.9415 2.1411 2.1411 2.3943 2.3943 2.4960 2.4960 2.6466 2.6466 2.7679 2.7679 3.0756 3.0756 3.1989 3.1989 3.2837 3.2837 3.4117 3.4117 3.4601 3.4601 3.7006 3.7006 3.7766 3.7766 3.8591 3.8591 4.3113 4.3113 4.3752 4.3752 4.4973 4.4973 4.7169 4.7169 6.9287 6.9287 7.1911 7.1911 7.2980 7.2980 7.4187 7.4187 7.9708 7.9708 8.1914 8.1914 8.2593 8.2594 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 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 = 0.1429 0.1203-0.0000 ( 12598 PWs) bands (ev): -9.6802 -9.6802 -9.3880 -9.3880 -9.2491 -9.2491 -9.1401 -9.1401 -8.6206 -8.6206 -8.3688 -8.3688 -7.0746 -7.0746 -7.0305 -7.0305 -4.1028 -4.1028 -4.0202 -4.0202 -2.3951 -2.3951 -1.9435 -1.9435 0.4223 0.4223 0.5436 0.5436 0.8214 0.8214 0.8516 0.8516 1.2458 1.2458 1.5519 1.5519 1.8720 1.8720 1.9572 1.9572 2.2838 2.2838 2.4413 2.4413 2.6417 2.6417 2.8261 2.8261 2.8447 2.8447 3.0972 3.0972 3.3495 3.3495 3.5521 3.5521 3.7459 3.7459 3.8178 3.8178 3.9098 3.9098 4.1091 4.1091 4.3603 4.3603 4.3873 4.3873 4.5349 4.5349 4.7375 4.7375 6.8763 6.8763 7.0237 7.0237 7.3310 7.3310 7.4862 7.4862 7.9075 7.9075 7.9728 7.9728 8.2189 8.2189 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 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 = 0.1429 0.1203 0.1352 ( 12591 PWs) bands (ev): -9.6068 -9.6068 -9.4343 -9.4343 -9.2899 -9.2899 -9.1996 -9.1996 -8.5111 -8.5111 -8.3945 -8.3945 -7.0641 -7.0641 -7.0422 -7.0422 -4.0982 -4.0982 -4.0573 -4.0573 -2.2822 -2.2822 -2.0575 -2.0575 0.4037 0.4037 0.4979 0.4979 0.7467 0.7467 0.8272 0.8272 1.3625 1.3625 1.6231 1.6231 1.9294 1.9294 2.1201 2.1201 2.3623 2.3623 2.5355 2.5355 2.6127 2.6127 2.7819 2.7819 2.9498 2.9498 3.1275 3.1275 3.2520 3.2520 3.3190 3.3190 3.5589 3.5589 3.7660 3.7660 3.9272 3.9272 4.0515 4.0515 4.3537 4.3537 4.4111 4.4111 4.5471 4.5471 4.6822 4.6822 6.9195 6.9195 7.1028 7.1028 7.3808 7.3808 7.5476 7.5476 7.8013 7.8013 8.1262 8.1262 8.2433 8.2433 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 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 = 0.1429-0.2405 0.0000 ( 12572 PWs) bands (ev): -9.5435 -9.5435 -9.5432 -9.5432 -9.1954 -9.1954 -9.1953 -9.1953 -8.5044 -8.5044 -8.5033 -8.5033 -7.0279 -7.0279 -7.0278 -7.0278 -4.0694 -4.0694 -4.0690 -4.0690 -2.1354 -2.1354 -2.1338 -2.1338 0.3818 0.3818 0.3966 0.3966 0.7896 0.7896 0.8182 0.8182 1.3357 1.3357 1.3723 1.3723 1.9127 1.9127 1.9607 1.9607 2.2477 2.2477 2.2829 2.2829 2.7213 2.7213 2.8339 2.8339 3.2416 3.2416 3.2900 3.2900 3.3698 3.3698 3.3888 3.3888 3.6466 3.6466 3.7338 3.7338 4.0581 4.0581 4.1046 4.1046 4.4410 4.4410 4.4613 4.4613 4.6287 4.6287 4.6378 4.6378 6.7784 6.7784 6.8000 6.8000 7.3143 7.3143 7.4736 7.4736 8.0461 8.0461 8.0560 8.0561 8.3791 8.3793 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 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 = 0.1429-0.2405 0.1352 ( 12598 PWs) bands (ev): -9.4935 -9.4935 -9.4933 -9.4933 -9.2789 -9.2789 -9.2789 -9.2789 -8.4643 -8.4643 -8.4638 -8.4638 -7.0294 -7.0294 -7.0293 -7.0293 -4.0736 -4.0736 -4.0734 -4.0734 -2.1636 -2.1636 -2.1629 -2.1629 0.4240 0.4240 0.4353 0.4353 0.7004 0.7004 0.7155 0.7155 1.5195 1.5195 1.5537 1.5537 2.0494 2.0494 2.0972 2.0972 2.3204 2.3204 2.3850 2.3850 2.7292 2.7292 2.7932 2.7932 2.8576 2.8576 2.8785 2.8785 3.2027 3.2027 3.2925 3.2925 3.8565 3.8565 3.8615 3.8615 4.0609 4.0609 4.0729 4.0729 4.4077 4.4077 4.4127 4.4127 4.6266 4.6266 4.6338 4.6338 6.9596 6.9596 6.9870 6.9870 7.4748 7.4748 7.5753 7.5753 7.8503 7.8503 7.9086 7.9086 8.2929 8.2929 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 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 = 0.2857-0.0000-0.0000 ( 12565 PWs) bands (ev): -9.4514 -9.4514 -9.1433 -9.1433 -9.1340 -9.1340 -9.0208 -9.0208 -8.3584 -8.3584 -8.1295 -8.1295 -7.1011 -7.1011 -7.0987 -7.0987 -4.1610 -4.1610 -4.1209 -4.1209 -2.7909 -2.7909 -2.4486 -2.4486 0.1271 0.1271 0.2017 0.2017 0.2664 0.2664 0.4977 0.4977 1.0298 1.0298 1.1763 1.1763 1.6826 1.6826 1.7870 1.7870 2.0350 2.0350 2.2385 2.2385 2.2682 2.2682 2.4568 2.4568 2.7267 2.7267 3.0030 3.0030 3.2351 3.2351 3.3937 3.3937 3.4649 3.4649 3.5757 3.5757 3.7357 3.7357 3.7986 3.7986 4.0986 4.0986 4.3850 4.3850 4.4912 4.4912 4.8105 4.8105 7.2293 7.2293 7.4882 7.4882 7.7236 7.7236 8.0836 8.0836 8.1754 8.1754 8.2337 8.2337 8.4297 8.4297 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 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 = 0.2857-0.0000 0.1352 ( 12566 PWs) bands (ev): -9.3894 -9.3894 -9.2412 -9.2412 -9.1045 -9.1045 -9.0496 -9.0496 -8.2805 -8.2805 -8.1703 -8.1703 -7.0986 -7.0986 -7.0972 -7.0972 -4.1623 -4.1623 -4.1435 -4.1435 -2.6961 -2.6961 -2.5269 -2.5269 0.1018 0.1018 0.1333 0.1333 0.4670 0.4670 0.6149 0.6149 0.8866 0.8866 1.0643 1.0643 1.4663 1.4663 1.5774 1.5774 2.0006 2.0006 2.2490 2.2490 2.4838 2.4838 2.6397 2.6397 2.9141 2.9141 3.2612 3.2612 3.3002 3.3002 3.3803 3.3803 3.5060 3.5060 3.6333 3.6333 3.7005 3.7005 3.8304 3.8304 3.9619 3.9619 4.2066 4.2066 4.4302 4.4302 4.5807 4.5807 7.1825 7.1825 7.4803 7.4803 7.6074 7.6074 7.9121 7.9121 8.1837 8.1837 8.5301 8.5301 8.7617 8.7618 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 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 = 0.2857 0.1203-0.0000 ( 12555 PWs) bands (ev): -9.4085 -9.4085 -9.1838 -9.1838 -9.1259 -9.1259 -9.0394 -9.0394 -8.3345 -8.3345 -8.1722 -8.1722 -7.0860 -7.0860 -7.0836 -7.0836 -4.1580 -4.1580 -4.1277 -4.1277 -2.7338 -2.7338 -2.4938 -2.4938 0.1238 0.1238 0.1887 0.1887 0.3224 0.3224 0.6025 0.6025 0.9434 0.9434 1.1824 1.1824 1.5966 1.5966 1.6712 1.6712 1.9314 1.9314 2.0208 2.0208 2.2800 2.2800 2.6300 2.6300 2.8668 2.8668 3.1318 3.1318 3.2160 3.2160 3.4584 3.4584 3.6001 3.6001 3.6092 3.6092 3.8025 3.8025 3.8444 3.8444 4.0709 4.0709 4.3042 4.3042 4.3820 4.3820 4.6810 4.6810 6.8576 6.8576 7.4298 7.4298 7.7935 7.7935 8.0399 8.0399 8.1682 8.1682 8.2776 8.2776 8.7204 8.7204 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 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 = 0.2857 0.1203 0.1352 ( 12573 PWs) bands (ev): -9.3512 -9.3512 -9.2185 -9.2185 -9.1427 -9.1427 -9.0762 -9.0762 -8.2756 -8.2756 -8.1973 -8.1973 -7.0847 -7.0847 -7.0832 -7.0832 -4.1521 -4.1521 -4.1344 -4.1344 -2.6821 -2.6821 -2.5617 -2.5617 0.0739 0.0739 0.1071 0.1071 0.4474 0.4474 0.6313 0.6313 0.9044 0.9044 1.1196 1.1196 1.5388 1.5388 1.7208 1.7208 1.9853 1.9853 2.2357 2.2357 2.3762 2.3762 2.6325 2.6325 2.7987 2.7987 3.0909 3.0909 3.3238 3.3238 3.4103 3.4103 3.5066 3.5066 3.5858 3.5858 3.7244 3.7244 3.7871 3.7871 4.0360 4.0360 4.2416 4.2416 4.4469 4.4469 4.5910 4.5910 7.1360 7.1360 7.4607 7.4607 7.7968 7.7968 7.8999 7.8999 8.2342 8.2342 8.4748 8.4748 8.6663 8.6663 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 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 = 0.2857-0.2405-0.0000 ( 12546 PWs) bands (ev): -9.3000 -9.3000 -9.2996 -9.2996 -9.0832 -9.0832 -9.0831 -9.0831 -8.2629 -8.2629 -8.2616 -8.2616 -7.0702 -7.0702 -7.0699 -7.0699 -4.1450 -4.1450 -4.1442 -4.1442 -2.6104 -2.6104 -2.6054 -2.6054 0.1301 0.1301 0.1433 0.1433 0.5411 0.5411 0.5602 0.5602 1.0030 1.0030 1.0177 1.0177 1.4680 1.4680 1.5459 1.5459 2.0019 2.0019 2.0754 2.0754 2.1931 2.1931 2.3697 2.3697 3.2238 3.2238 3.2345 3.2345 3.4089 3.4089 3.4956 3.4956 3.5860 3.5860 3.6062 3.6062 3.8822 3.8822 3.8945 3.8945 4.1983 4.1983 4.2201 4.2201 4.2918 4.2918 4.3071 4.3071 6.9549 6.9549 7.0102 7.0102 7.8184 7.8184 8.0189 8.0189 8.2555 8.2555 8.3277 8.3277 8.7011 8.7012 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 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 = 0.2857-0.2405 0.1352 ( 12550 PWs) bands (ev): -9.2576 -9.2576 -9.2573 -9.2573 -9.1390 -9.1390 -9.1389 -9.1389 -8.2474 -8.2474 -8.2468 -8.2468 -7.0704 -7.0704 -7.0703 -7.0703 -4.1337 -4.1337 -4.1333 -4.1333 -2.6333 -2.6333 -2.6309 -2.6309 0.0673 0.0673 0.0727 0.0727 0.4921 0.4921 0.5015 0.5015 1.0762 1.0762 1.0882 1.0882 1.7354 1.7354 1.7891 1.7891 2.0242 2.0242 2.0322 2.0322 2.4859 2.4859 2.5601 2.5601 2.8131 2.8131 2.8717 2.8717 3.1911 3.1911 3.2370 3.2370 3.5921 3.5921 3.6217 3.6217 3.7384 3.7384 3.7974 3.7974 4.1906 4.1906 4.2043 4.2043 4.5256 4.5256 4.5365 4.5365 7.2435 7.2435 7.2878 7.2878 7.9082 7.9082 8.0067 8.0067 8.2793 8.2793 8.2906 8.2906 8.7493 8.7493 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 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 = 0.4286-0.0000-0.0000 ( 12558 PWs) bands (ev): -9.1578 -9.1578 -9.0565 -9.0565 -8.9838 -8.9838 -8.9501 -8.9501 -7.8651 -7.8651 -7.8250 -7.8250 -7.4053 -7.4053 -7.3551 -7.3551 -3.9569 -3.9569 -3.9020 -3.9020 -3.3887 -3.3887 -3.2526 -3.2526 -0.1303 -0.1303 -0.0678 -0.0678 -0.0260 -0.0260 0.0398 0.0398 0.8785 0.8785 1.1777 1.1777 1.5377 1.5377 1.7074 1.7074 1.9504 1.9504 2.3316 2.3316 2.3838 2.3838 2.5143 2.5143 2.7521 2.7521 2.8658 2.8658 3.1592 3.1592 3.2194 3.2194 3.2450 3.2450 3.3758 3.3758 3.5349 3.5349 3.6234 3.6234 3.9094 3.9094 3.9622 3.9622 4.2307 4.2307 4.4127 4.4127 7.3373 7.3373 7.6073 7.6073 8.1645 8.1645 8.2577 8.2577 8.4554 8.4554 8.5212 8.5212 8.6617 8.6618 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 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 = 0.4286-0.0000 0.1352 ( 12545 PWs) bands (ev): -9.1330 -9.1330 -9.0823 -9.0823 -8.9754 -8.9754 -8.9585 -8.9585 -7.8606 -7.8606 -7.8402 -7.8402 -7.3860 -7.3860 -7.3612 -7.3612 -3.9483 -3.9483 -3.9211 -3.9211 -3.3548 -3.3548 -3.2871 -3.2871 -0.1000 -0.1000 -0.0742 -0.0742 0.1476 0.1476 0.2257 0.2257 0.8741 0.8741 0.9551 0.9551 1.3390 1.3390 1.4427 1.4427 1.8749 1.8749 2.0018 2.0018 2.3495 2.3495 2.4557 2.4557 2.8712 2.8712 2.9649 2.9649 3.2906 3.2906 3.4081 3.4081 3.4306 3.4306 3.4957 3.4957 3.6275 3.6275 3.6779 3.6779 3.7951 3.7951 3.8351 3.8351 4.5614 4.5614 4.6576 4.6576 7.3235 7.3235 7.5625 7.5625 7.6906 7.6906 7.8886 7.8886 8.0290 8.0290 8.2617 8.2617 8.6466 8.6503 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 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 = 0.4286 0.1203-0.0000 ( 12563 PWs) bands (ev): -9.1325 -9.1325 -9.0414 -9.0414 -9.0091 -9.0091 -8.9662 -8.9662 -7.8642 -7.8642 -7.8354 -7.8354 -7.3936 -7.3936 -7.3579 -7.3579 -3.9514 -3.9514 -3.9133 -3.9133 -3.3750 -3.3750 -3.2794 -3.2794 -0.1221 -0.1221 -0.0537 -0.0537 0.0159 0.0159 0.0786 0.0786 1.0368 1.0368 1.3307 1.3307 1.4290 1.4290 1.6065 1.6065 1.9177 1.9177 2.1314 2.1314 2.3703 2.3703 2.4419 2.4419 2.7265 2.7265 2.9850 2.9850 3.1526 3.1526 3.2183 3.2183 3.3439 3.3439 3.4247 3.4247 3.5350 3.5350 3.6549 3.6549 3.8517 3.8517 4.0275 4.0275 4.0523 4.0523 4.2149 4.2149 7.3961 7.3961 7.8319 7.8319 8.0027 8.0027 8.1590 8.1590 8.3286 8.3286 8.4266 8.4266 8.6282 8.6282 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 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 = 0.4286 0.1203 0.1352 ( 12551 PWs) bands (ev): -9.1101 -9.1101 -9.0645 -9.0645 -8.9985 -8.9985 -8.9770 -8.9770 -7.8600 -7.8600 -7.8452 -7.8452 -7.3816 -7.3816 -7.3639 -7.3639 -3.9402 -3.9402 -3.9195 -3.9195 -3.3545 -3.3545 -3.3060 -3.3060 -0.0954 -0.0954 -0.0701 -0.0701 0.1434 0.1434 0.1918 0.1918 0.9788 0.9788 1.0543 1.0543 1.3582 1.3582 1.4417 1.4417 1.9394 1.9394 2.1445 2.1445 2.3162 2.3162 2.4908 2.4908 2.7781 2.7781 2.9094 2.9094 3.1255 3.1255 3.2683 3.2683 3.3220 3.3220 3.4865 3.4865 3.5487 3.5487 3.7190 3.7190 3.8272 3.8272 3.9734 3.9734 4.4183 4.4183 4.4690 4.4690 7.4156 7.4156 7.5586 7.5586 7.7791 7.7791 7.9687 7.9687 8.2775 8.2775 8.4434 8.4434 8.6318 8.6318 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 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 = 0.4286-0.2405-0.0000 ( 12574 PWs) bands (ev): -9.0709 -9.0709 -9.0708 -9.0708 -9.0043 -9.0043 -9.0042 -9.0042 -7.8548 -7.8548 -7.8541 -7.8541 -7.3716 -7.3716 -7.3712 -7.3712 -3.9367 -3.9367 -3.9338 -3.9338 -3.3364 -3.3364 -3.3306 -3.3306 -0.0920 -0.0920 -0.0627 -0.0627 0.0785 0.0785 0.1112 0.1112 1.2971 1.2971 1.2993 1.2993 1.4536 1.4536 1.5059 1.5059 1.9147 1.9147 1.9367 1.9367 2.3061 2.3061 2.3389 2.3389 2.9513 2.9513 3.0384 3.0384 3.0945 3.0945 3.1899 3.1899 3.3185 3.3185 3.3234 3.3234 3.5587 3.5587 3.5791 3.5791 3.9747 3.9747 4.0142 4.0142 4.0281 4.0281 4.0377 4.0377 7.5629 7.5629 7.6355 7.6355 7.9801 7.9801 8.2066 8.2066 8.3574 8.3574 8.4076 8.4076 8.4540 8.4540 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 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 = 0.4286-0.2405 0.1352 ( 12544 PWs) bands (ev): -9.0544 -9.0544 -9.0544 -9.0544 -9.0211 -9.0211 -9.0210 -9.0210 -7.8550 -7.8550 -7.8546 -7.8546 -7.3721 -7.3721 -7.3719 -7.3719 -3.9257 -3.9257 -3.9243 -3.9243 -3.3408 -3.3408 -3.3379 -3.3379 -0.0813 -0.0813 -0.0661 -0.0661 0.1312 0.1312 0.1485 0.1485 1.1754 1.1754 1.1764 1.1764 1.3781 1.3781 1.3983 1.3983 2.0308 2.0308 2.0343 2.0343 2.4333 2.4333 2.4403 2.4403 2.7974 2.7974 2.8544 2.8544 3.1378 3.1378 3.1523 3.1523 3.2791 3.2791 3.2838 3.2838 3.5654 3.5654 3.6030 3.6030 4.0012 4.0012 4.0270 4.0270 4.2272 4.2272 4.2431 4.2431 7.5846 7.5846 7.6282 7.6282 7.9478 7.9478 8.0093 8.0093 8.4269 8.4269 8.4710 8.4710 8.6552 8.6552 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 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 5.2907 ev ! total energy = -283.06139967 Ry Harris-Foulkes estimate = -283.06139966 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.89694046 Ry hartree contribution = 29.80494700 Ry xc contribution = -104.01607728 Ry ewald contribution = -216.74720984 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SbSBr.save init_run : 3.40s CPU 3.60s WALL ( 1 calls) electrons : 134.48s CPU 135.95s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 3.01s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 115.54s CPU 116.71s WALL ( 12 calls) sum_band : 17.51s CPU 17.70s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 1.36s CPU 1.38s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.29s WALL ( 600 calls) cegterg : 111.19s CPU 112.18s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.81s CPU 2.80s WALL ( 288 calls) addusdens : 0.64s CPU 0.65s WALL ( 12 calls) Called by *egterg: h_psi : 74.88s CPU 75.76s WALL ( 1205 calls) s_psi : 6.14s CPU 6.12s WALL ( 1205 calls) g_psi : 0.12s CPU 0.10s WALL ( 893 calls) cdiaghg : 22.47s CPU 22.55s WALL ( 1157 calls) cegterg:over : 4.29s CPU 4.22s WALL ( 893 calls) cegterg:upda : 2.64s CPU 2.72s WALL ( 893 calls) cegterg:last : 0.94s CPU 0.97s WALL ( 288 calls) cdiaghg:chol : 0.97s CPU 0.99s WALL ( 1157 calls) cdiaghg:inve : 0.64s CPU 0.64s WALL ( 1157 calls) cdiaghg:para : 1.42s CPU 1.41s WALL ( 2314 calls) Called by h_psi: h_psi:vloc : 63.23s CPU 64.15s WALL ( 1205 calls) h_psi:vnl : 11.52s CPU 11.47s WALL ( 1205 calls) add_vuspsi : 6.02s CPU 6.00s WALL ( 1205 calls) General routines calbec : 7.43s CPU 7.36s WALL ( 1493 calls) fft : 0.17s CPU 0.18s WALL ( 366 calls) ffts : 0.05s CPU 0.04s WALL ( 96 calls) fftw : 71.98s CPU 73.11s WALL ( 336324 calls) interpolate : 0.09s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 46.75s CPU 47.33s WALL ( 336786 calls) PWSCF : 2m25.79s CPU 2m30.96s WALL This run was terminated on: 4:27: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=