Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:39:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 21 6 8998 1443 206 Max 73 22 7 9015 1474 220 Sum 5197 1555 433 648319 105023 15365 bravais-lattice index = 14 lattice parameter (alat) = 10.8225 a.u. unit-cell volume = 2338.7130 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 10.822461 celldm(2)= 1.000000 celldm(3)= 2.130435 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.130435 ) 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 0.469388 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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) Ta 13.00 180.94790 Ta( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops. (no 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0652174 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0652174 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0652174 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0652174 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0652174 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0652174 ) isym = 11 180 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 = 12 180 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_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1564626), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1564626), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1564626), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1564626), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1564626), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 648319 G-vectors FFT dimensions: ( 90, 90, 192) Smooth grid: 105023 G-vectors FFT dimensions: ( 48, 48, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 370, 212) NL pseudopotentials 1.92 Mb ( 185, 680) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 9000) G-vector shells 0.03 Mb ( 4183) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.79 Mb ( 370, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 4.40 Mb ( 680, 2, 212) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 175.99283, renormalised to 176.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 1.9 total cpu time spent up to now is 39.0 secs total energy = -1386.87194178 Ry Harris-Foulkes estimate = -1387.74431093 Ry estimated scf accuracy < 1.19448123 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 5.6 total cpu time spent up to now is 65.6 secs total energy = -1385.63814214 Ry Harris-Foulkes estimate = -1389.82868744 Ry estimated scf accuracy < 19.10412379 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 5.9 total cpu time spent up to now is 92.8 secs total energy = -1387.31033144 Ry Harris-Foulkes estimate = -1387.60811894 Ry estimated scf accuracy < 1.45029159 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 3.7 total cpu time spent up to now is 106.8 secs total energy = -1387.48417565 Ry Harris-Foulkes estimate = -1387.59240278 Ry estimated scf accuracy < 0.72352933 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 2.8 total cpu time spent up to now is 121.5 secs total energy = -1387.50641641 Ry Harris-Foulkes estimate = -1387.52332714 Ry estimated scf accuracy < 0.10085562 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-05, avg # of iterations = 3.6 total cpu time spent up to now is 136.0 secs total energy = -1387.51631164 Ry Harris-Foulkes estimate = -1387.51850129 Ry estimated scf accuracy < 0.00571003 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 7.5 total cpu time spent up to now is 160.8 secs total energy = -1387.51734831 Ry Harris-Foulkes estimate = -1387.51896939 Ry estimated scf accuracy < 0.00940884 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 2.4 total cpu time spent up to now is 174.0 secs total energy = -1387.51761197 Ry Harris-Foulkes estimate = -1387.51786136 Ry estimated scf accuracy < 0.00118006 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 3.7 total cpu time spent up to now is 189.3 secs total energy = -1387.51778638 Ry Harris-Foulkes estimate = -1387.51779123 Ry estimated scf accuracy < 0.00001996 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.9 total cpu time spent up to now is 209.3 secs total energy = -1387.51779451 Ry Harris-Foulkes estimate = -1387.51779585 Ry estimated scf accuracy < 0.00000502 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 223.4 secs total energy = -1387.51779503 Ry Harris-Foulkes estimate = -1387.51779513 Ry estimated scf accuracy < 0.00000058 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 3.5 total cpu time spent up to now is 237.9 secs total energy = -1387.51779511 Ry Harris-Foulkes estimate = -1387.51779512 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-12, avg # of iterations = 4.5 total cpu time spent up to now is 257.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13053 PWs) bands (ev): -55.9842 -55.9842 -55.9842 -55.9842 -55.9713 -55.9713 -55.9713 -55.9713 -55.9357 -55.9357 -55.9357 -55.9357 -52.1615 -52.1615 -52.1615 -52.1615 -28.9035 -28.9035 -28.9030 -28.9030 -28.8805 -28.8805 -28.8802 -28.8802 -28.8142 -28.8142 -28.8140 -28.8140 -26.6007 -26.6007 -26.6006 -26.6006 -25.8183 -25.8183 -25.8182 -25.8182 -25.7045 -25.7045 -25.7045 -25.7045 -20.3166 -20.3166 -20.3165 -20.3165 -20.2599 -20.2599 -20.2598 -20.2598 -20.2382 -20.2382 -20.2368 -20.2368 -20.2170 -20.2170 -20.2155 -20.2155 -20.1714 -20.1714 -20.1710 -20.1710 -19.9974 -19.9974 -19.9973 -19.9973 -3.0941 -3.0941 -2.6332 -2.6332 -1.9720 -1.9720 -1.2426 -1.2426 -1.0142 -1.0142 -0.9767 -0.9767 -0.8789 -0.8789 -0.8703 -0.8703 -0.8517 -0.8517 -0.8088 -0.8088 -0.7792 -0.7792 -0.7741 -0.7741 4.6464 4.6464 5.8222 5.8222 6.0661 6.0661 6.0803 6.0803 6.1367 6.1367 6.1608 6.1608 6.1909 6.1909 6.2063 6.2063 6.5064 6.5064 6.7116 6.7116 6.7637 6.7637 6.7717 6.7717 6.9194 6.9194 6.9814 6.9814 7.1472 7.1472 7.3046 7.3046 7.5150 7.5150 7.5617 7.5617 7.6870 7.6870 7.7144 7.7144 7.9510 7.9510 8.3318 8.3318 8.4631 8.4631 8.5072 8.5072 8.6178 8.6178 8.7518 8.7518 8.7817 8.7817 9.2232 9.2232 9.2417 9.2417 9.3079 9.3079 9.3511 9.3511 9.8052 9.8052 9.9196 9.9196 10.0809 10.0809 10.2121 10.2121 10.5920 10.5920 10.7588 10.7588 11.7928 11.7928 11.8799 11.8799 11.9210 11.9210 12.0081 12.0081 12.5804 12.5804 12.6046 12.6046 12.6556 12.6556 12.6654 12.6654 12.7296 12.7296 12.7323 12.7323 12.7808 12.7808 12.9267 12.9267 13.7524 13.7524 13.8465 13.8465 13.8547 13.8547 14.2308 14.2308 14.3056 14.3056 14.3799 14.3799 14.3998 14.3998 14.4083 14.4083 14.6601 14.6601 14.7020 14.7020 14.9399 14.9399 15.0344 15.0344 15.0482 15.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1565 ( 13113 PWs) bands (ev): -55.9842 -55.9842 -55.9842 -55.9842 -55.9714 -55.9714 -55.9714 -55.9714 -55.9358 -55.9358 -55.9357 -55.9357 -52.1615 -52.1615 -52.1615 -52.1615 -28.9034 -28.9033 -28.9032 -28.9031 -28.8805 -28.8804 -28.8804 -28.8803 -28.8142 -28.8142 -28.8141 -28.8141 -26.6007 -26.6006 -26.6006 -26.6006 -25.8183 -25.8183 -25.8182 -25.8182 -25.7045 -25.7045 -25.7045 -25.7045 -20.3166 -20.3166 -20.3166 -20.3165 -20.2599 -20.2599 -20.2599 -20.2599 -20.2384 -20.2377 -20.2374 -20.2367 -20.2172 -20.2164 -20.2161 -20.2153 -20.1713 -20.1712 -20.1711 -20.1710 -19.9974 -19.9974 -19.9974 -19.9974 -3.0149 -3.0149 -2.8042 -2.8042 -1.7387 -1.7387 -1.3942 -1.3942 -1.0277 -1.0139 -0.9772 -0.9412 -0.8902 -0.8830 -0.8789 -0.8703 -0.8656 -0.8515 -0.8089 -0.7924 -0.7819 -0.7789 -0.7744 -0.7721 4.9226 4.9229 5.6018 5.6042 5.9539 5.9576 6.0471 6.0524 6.0706 6.0891 6.0991 6.1287 6.1312 6.1415 6.1695 6.1734 6.4329 6.4672 6.6050 6.6181 6.7496 6.7791 6.7941 6.8938 6.9598 6.9888 6.9928 6.9992 7.1156 7.1463 7.2095 7.3573 7.3874 7.4960 7.6300 7.8147 7.8199 7.8217 8.1049 8.1186 8.1222 8.1424 8.2011 8.2485 8.3615 8.4061 8.4775 8.4902 8.4984 8.5007 8.7954 8.8444 8.9434 9.0011 9.2164 9.2279 9.2466 9.2517 9.2876 9.2968 9.3416 9.3421 9.6292 9.6301 9.8590 9.9278 9.9582 10.0075 10.0363 10.0403 10.1264 10.1613 11.4871 11.4887 11.7480 11.7747 11.8399 11.8654 11.9438 12.0127 12.1162 12.1263 12.1828 12.1861 12.2517 12.4106 12.5189 12.5677 12.6846 12.7099 12.7365 12.7398 12.7826 12.8309 13.2181 13.2207 13.2209 13.2600 13.2964 13.4366 13.5988 13.6026 13.8322 13.9736 14.1970 14.2403 14.2680 14.2805 14.4026 14.4089 14.4194 14.4220 14.6353 14.7248 14.7331 14.7365 14.7379 14.7904 14.8420 14.8498 14.8810 14.9148 15.0914 15.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6406 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 13107 PWs) bands (ev): -55.9829 -55.9829 -55.9828 -55.9828 -55.9723 -55.9723 -55.9723 -55.9723 -55.9362 -55.9362 -55.9361 -55.9361 -52.1615 -52.1615 -52.1615 -52.1615 -28.8996 -28.8996 -28.8989 -28.8989 -28.8785 -28.8785 -28.8777 -28.8776 -28.8207 -28.8207 -28.8204 -28.8204 -26.6007 -26.6007 -26.6006 -26.6006 -25.8183 -25.8183 -25.8183 -25.8182 -25.7045 -25.7045 -25.7045 -25.7045 -20.3226 -20.3226 -20.3096 -20.3096 -20.2935 -20.2935 -20.2788 -20.2788 -20.2082 -20.2081 -20.2059 -20.2059 -20.1979 -20.1979 -20.1963 -20.1962 -20.1639 -20.1639 -20.1636 -20.1636 -20.0303 -20.0303 -20.0288 -20.0288 -2.9068 -2.9067 -2.4611 -2.4611 -1.8787 -1.8783 -1.2026 -1.2024 -1.1646 -1.1638 -1.0742 -1.0740 -1.0030 -0.9989 -0.9751 -0.9652 -0.9278 -0.9268 -0.9045 -0.8963 -0.8498 -0.8497 -0.8307 -0.8288 4.8741 4.8771 5.5796 5.6071 5.8351 5.8572 5.8842 5.8956 6.1370 6.1395 6.1786 6.1845 6.2879 6.2892 6.3147 6.3278 6.3512 6.3719 6.4325 6.4398 6.8650 6.8762 7.1273 7.1298 7.2298 7.2304 7.3125 7.3220 7.4971 7.5501 7.6263 7.6559 7.7162 7.7550 7.7801 7.7820 7.8574 7.9047 7.9380 7.9557 7.9892 7.9976 8.2221 8.3168 8.4411 8.4732 8.5058 8.6016 8.6455 8.6475 8.6753 8.7179 8.7740 8.8055 8.8979 8.9217 9.1278 9.1708 9.3503 9.3697 9.4062 9.4083 9.4578 9.4991 9.6248 9.6584 9.7049 9.7074 9.7860 9.7923 10.4056 10.4072 10.8236 10.8478 11.4976 11.5065 11.5613 11.5712 11.6686 11.6706 11.7445 11.7536 11.9940 12.0037 12.3409 12.3782 12.4736 12.4936 12.4980 12.5148 12.7214 12.7292 12.8621 12.8681 12.9614 12.9700 13.4120 13.4260 13.5883 13.6217 13.8015 13.8154 13.8777 13.8950 14.2123 14.2228 14.4999 14.5074 14.5864 14.6048 14.6737 14.6788 14.7961 14.8300 14.8477 14.8826 14.9161 14.9397 15.0858 15.1565 15.1685 15.1820 15.2152 15.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9507 0.0171 0.0040 0.0029 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1565 ( 13114 PWs) bands (ev): -55.9829 -55.9829 -55.9828 -55.9828 -55.9723 -55.9723 -55.9723 -55.9723 -55.9362 -55.9362 -55.9361 -55.9361 -52.1615 -52.1615 -52.1615 -52.1615 -28.8996 -28.8995 -28.8990 -28.8989 -28.8785 -28.8784 -28.8777 -28.8777 -28.8207 -28.8207 -28.8205 -28.8205 -26.6007 -26.6006 -26.6006 -26.6006 -25.8183 -25.8183 -25.8183 -25.8182 -25.7045 -25.7045 -25.7045 -25.7045 -20.3225 -20.3225 -20.3096 -20.3096 -20.2935 -20.2935 -20.2788 -20.2788 -20.2080 -20.2077 -20.2064 -20.2061 -20.1977 -20.1977 -20.1964 -20.1964 -20.1639 -20.1639 -20.1636 -20.1636 -20.0303 -20.0303 -20.0288 -20.0288 -2.8311 -2.8310 -2.6287 -2.6286 -1.6571 -1.6567 -1.3394 -1.3391 -1.1629 -1.1607 -1.0741 -1.0658 -1.0327 -1.0318 -0.9527 -0.9509 -0.9325 -0.9141 -0.8764 -0.8744 -0.8677 -0.8626 -0.8391 -0.8357 5.1239 5.1270 5.5932 5.6173 5.7432 5.7899 5.8563 5.8751 5.9648 5.9769 6.1171 6.1322 6.1827 6.1923 6.2702 6.2750 6.3168 6.3199 6.3399 6.3480 6.8793 6.9155 7.0123 7.0376 7.2675 7.2819 7.3898 7.4219 7.5557 7.6233 7.6880 7.7416 7.8297 7.8447 7.8913 7.9189 7.9681 7.9919 8.0069 8.0552 8.1529 8.1992 8.2777 8.2981 8.3294 8.3791 8.4726 8.4917 8.5224 8.5388 8.7083 8.7315 8.7736 8.8018 9.0309 9.0538 9.1773 9.1907 9.2539 9.2740 9.3597 9.3906 9.4273 9.4429 9.6035 9.6341 9.6394 9.6706 9.7796 9.7903 9.9635 9.9842 11.2604 11.2771 11.4578 11.4747 11.5713 11.6001 11.6230 11.6836 11.7158 11.8392 11.8644 12.0114 12.2341 12.2711 12.3511 12.3840 12.6162 12.6468 12.6713 12.7089 12.9616 13.0186 13.1401 13.2052 13.3142 13.3597 13.4551 13.5015 13.5742 13.6118 13.7896 13.8678 14.3941 14.4350 14.5475 14.5766 14.6476 14.6894 14.6944 14.7285 14.8213 14.8299 14.8614 14.8738 14.9081 14.9252 15.0356 15.0425 15.1537 15.1952 15.2338 15.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 13142 PWs) bands (ev): -55.9799 -55.9799 -55.9799 -55.9799 -55.9747 -55.9747 -55.9747 -55.9747 -55.9369 -55.9369 -55.9368 -55.9368 -52.1615 -52.1615 -52.1615 -52.1615 -28.8919 -28.8919 -28.8904 -28.8904 -28.8742 -28.8742 -28.8721 -28.8721 -28.8340 -28.8340 -28.8334 -28.8334 -26.6007 -26.6007 -26.6006 -26.6006 -25.8183 -25.8183 -25.8183 -25.8183 -25.7045 -25.7045 -25.7045 -25.7045 -20.3319 -20.3319 -20.3239 -20.3239 -20.2686 -20.2686 -20.2615 -20.2614 -20.2169 -20.2169 -20.2139 -20.2139 -20.1612 -20.1612 -20.1530 -20.1529 -20.1400 -20.1399 -20.1377 -20.1376 -20.1006 -20.1006 -20.0928 -20.0928 -2.3994 -2.3992 -2.0064 -2.0064 -1.7534 -1.7506 -1.5810 -1.5768 -1.4398 -1.4381 -1.2529 -1.2528 -1.1604 -1.1602 -1.0966 -1.0964 -1.0884 -1.0877 -0.9838 -0.9827 -0.9397 -0.9396 -0.9124 -0.9122 5.2601 5.2687 5.3634 5.3642 5.4641 5.4776 5.9114 5.9191 6.1835 6.1846 6.3645 6.3697 6.6189 6.6246 6.6733 6.6789 6.7207 6.7367 6.7475 6.7513 7.0870 7.0907 7.1371 7.1398 7.1747 7.2188 7.2880 7.3084 7.4186 7.4193 7.4598 7.4632 7.5151 7.5240 7.7791 7.7841 8.1784 8.1915 8.2168 8.2269 8.2682 8.2824 8.2939 8.2942 8.4462 8.4465 8.4987 8.5207 8.6847 8.6991 8.7362 8.8025 8.8900 8.9007 8.9760 8.9883 9.0824 9.1021 9.1335 9.1588 9.2736 9.2923 9.4709 9.4984 9.5248 9.5323 9.6845 9.6896 9.9253 9.9392 10.1773 10.1932 10.7850 10.8266 11.0113 11.0302 11.1162 11.1368 11.2269 11.2286 11.3264 11.3383 11.4082 11.4165 12.1805 12.2139 12.3032 12.3306 12.4594 12.4742 12.6473 12.6614 12.8959 12.9059 13.0589 13.0679 13.2428 13.2755 13.6134 13.6591 13.8151 13.8327 14.2199 14.2280 14.3753 14.3811 14.4303 14.4459 14.5700 14.5983 14.7523 14.7630 14.9556 14.9598 15.0290 15.0602 15.2043 15.2144 15.2416 15.2681 15.2709 15.2719 15.3004 15.3499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9984 0.0469 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1565 ( 13127 PWs) bands (ev): -55.9799 -55.9799 -55.9799 -55.9799 -55.9747 -55.9747 -55.9747 -55.9747 -55.9369 -55.9369 -55.9368 -55.9368 -52.1615 -52.1615 -52.1615 -52.1615 -28.8919 -28.8919 -28.8905 -28.8905 -28.8742 -28.8742 -28.8721 -28.8721 -28.8340 -28.8340 -28.8334 -28.8334 -26.6007 -26.6006 -26.6006 -26.6006 -25.8183 -25.8183 -25.8183 -25.8183 -25.7045 -25.7045 -25.7045 -25.7045 -20.3319 -20.3318 -20.3239 -20.3239 -20.2686 -20.2685 -20.2615 -20.2615 -20.2168 -20.2168 -20.2140 -20.2140 -20.1612 -20.1612 -20.1530 -20.1530 -20.1399 -20.1399 -20.1376 -20.1376 -20.1006 -20.1006 -20.0928 -20.0928 -2.3359 -2.3355 -2.1616 -2.1611 -1.6822 -1.6781 -1.5511 -1.5416 -1.4206 -1.4146 -1.2064 -1.2053 -1.1594 -1.1584 -1.1239 -1.1183 -1.1047 -1.0990 -0.9960 -0.9947 -0.9610 -0.9603 -0.9268 -0.9268 5.2873 5.2936 5.3349 5.3422 5.6562 5.6623 5.9738 5.9983 6.1668 6.1770 6.3123 6.3156 6.3530 6.3754 6.4705 6.4790 6.6399 6.6497 6.7046 6.7084 6.9460 6.9556 7.0660 7.0783 7.2885 7.3091 7.3608 7.3980 7.4622 7.4860 7.5687 7.5769 7.8666 7.8826 8.0053 8.0235 8.1308 8.1505 8.2249 8.2309 8.2693 8.2876 8.3363 8.3470 8.4058 8.4244 8.4607 8.4788 8.6399 8.6574 8.7577 8.7800 8.8143 8.8308 8.8700 8.9167 9.0222 9.0334 9.1054 9.1524 9.2974 9.3515 9.4898 9.5545 9.6199 9.6301 9.6521 9.6700 9.8752 9.8836 9.9833 9.9993 10.8166 10.8982 10.9698 11.0204 11.0621 11.1074 11.1575 11.1667 11.3502 11.3713 11.4712 11.5318 12.2656 12.2732 12.2981 12.3274 12.5060 12.5203 12.5845 12.5979 12.9974 13.0133 13.0847 13.1108 13.2847 13.3284 13.4899 13.5109 13.8595 13.8969 14.0593 14.0943 14.2686 14.2895 14.3676 14.4482 14.6779 14.7352 14.7530 14.7838 14.8277 14.8864 15.0868 15.1175 15.1926 15.1983 15.2219 15.2323 15.2558 15.2611 15.3433 15.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9988 0.0016 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 13160 PWs) bands (ev): -55.9807 -55.9807 -55.9807 -55.9807 -55.9740 -55.9740 -55.9740 -55.9740 -55.9367 -55.9367 -55.9367 -55.9367 -52.1616 -52.1616 -52.1615 -52.1615 -28.8924 -28.8924 -28.8920 -28.8920 -28.8755 -28.8755 -28.8751 -28.8751 -28.8306 -28.8306 -28.8305 -28.8305 -26.6007 -26.6007 -26.6006 -26.6006 -25.8183 -25.8183 -25.8183 -25.8182 -25.7045 -25.7045 -25.7045 -25.7045 -20.3085 -20.3081 -20.3081 -20.3078 -20.2943 -20.2939 -20.2939 -20.2935 -20.2125 -20.2125 -20.2109 -20.2109 -20.1652 -20.1649 -20.1642 -20.1639 -20.1451 -20.1449 -20.1449 -20.1448 -20.0776 -20.0776 -20.0775 -20.0774 -2.5595 -2.5593 -2.1487 -2.1487 -1.7132 -1.7116 -1.3581 -1.3524 -1.3524 -1.3459 -1.1889 -1.1823 -1.1732 -1.1633 -1.1205 -1.1179 -1.0838 -1.0748 -1.0747 -1.0670 -0.8972 -0.8935 -0.8912 -0.8882 5.2621 5.2709 5.5678 5.5991 5.7226 5.7337 5.7730 5.7756 5.8345 5.8508 6.2775 6.2780 6.3724 6.3786 6.5902 6.6069 6.6890 6.6960 6.7016 6.7038 6.9039 6.9456 6.9480 6.9963 7.2485 7.3069 7.3727 7.4084 7.4413 7.4456 7.5633 7.5647 7.7860 7.7906 7.9221 7.9244 7.9617 7.9703 8.1817 8.2127 8.2599 8.3355 8.3523 8.4182 8.4818 8.5042 8.5339 8.5871 8.6546 8.6649 8.7645 8.7886 8.9103 8.9747 8.9861 9.0140 9.0606 9.0896 9.2740 9.2788 9.2788 9.3043 9.4045 9.4054 9.5194 9.5247 9.5287 9.6109 9.7810 9.7873 10.1396 10.1449 10.7756 10.8200 11.1413 11.1427 11.1964 11.2109 11.3120 11.3127 11.4088 11.4107 11.4959 11.4962 12.2698 12.2950 12.3508 12.3660 12.3864 12.3896 12.6787 12.6848 12.8936 12.9031 13.1376 13.1494 13.2033 13.2058 13.6434 13.7052 13.8853 13.9356 13.9851 14.1083 14.2550 14.2763 14.4323 14.4595 14.7387 14.7597 14.7701 14.7755 14.8840 14.8934 15.0502 15.0731 15.1183 15.1482 15.1587 15.1921 15.3016 15.3143 15.3629 15.4118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9931 0.9793 0.9135 0.8928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1565 ( 13144 PWs) bands (ev): -55.9807 -55.9807 -55.9806 -55.9806 -55.9740 -55.9740 -55.9740 -55.9740 -55.9367 -55.9367 -55.9367 -55.9367 -52.1615 -52.1615 -52.1615 -52.1615 -28.8924 -28.8923 -28.8921 -28.8920 -28.8754 -28.8753 -28.8752 -28.8751 -28.8306 -28.8306 -28.8305 -28.8305 -26.6007 -26.6006 -26.6006 -26.6006 -25.8183 -25.8183 -25.8183 -25.8183 -25.7045 -25.7045 -25.7045 -25.7045 -20.3084 -20.3083 -20.3079 -20.3078 -20.2943 -20.2942 -20.2936 -20.2935 -20.2121 -20.2120 -20.2113 -20.2112 -20.1649 -20.1647 -20.1644 -20.1641 -20.1451 -20.1450 -20.1449 -20.1448 -20.0775 -20.0775 -20.0775 -20.0775 -2.4912 -2.4911 -2.3075 -2.3074 -1.5182 -1.5148 -1.3462 -1.3401 -1.3307 -1.3218 -1.2600 -1.2428 -1.2365 -1.2285 -1.2173 -1.2136 -1.0183 -1.0174 -0.9887 -0.9882 -0.9336 -0.9328 -0.9139 -0.9134 5.4442 5.4555 5.5974 5.6168 5.7488 5.7542 5.7701 5.7844 5.8330 5.8449 6.1025 6.1111 6.3268 6.3382 6.3868 6.3961 6.5237 6.5335 6.6491 6.6694 6.8984 6.9122 6.9989 7.0121 7.3008 7.3318 7.4414 7.4680 7.5270 7.5365 7.6376 7.6419 7.9731 7.9881 8.0553 8.0815 8.1091 8.1483 8.1974 8.2154 8.2511 8.2763 8.3087 8.3563 8.4439 8.4895 8.5158 8.5470 8.5648 8.6114 8.6564 8.6731 8.8808 8.9001 9.0726 9.1133 9.2009 9.2399 9.2679 9.2908 9.3382 9.3731 9.3895 9.4018 9.4774 9.4833 9.5121 9.5534 9.6942 9.6963 9.8135 9.8449 10.9143 10.9755 11.0558 11.1431 11.1681 11.2034 11.2739 11.3088 11.3902 11.4648 11.5211 11.5667 12.2892 12.3195 12.3266 12.3425 12.4809 12.4821 12.5884 12.6058 12.9646 12.9897 13.1207 13.1269 13.2910 13.3255 13.5513 13.5766 13.8500 13.8696 13.9108 13.9401 14.3201 14.3319 14.5190 14.5649 14.7015 14.7316 14.7889 14.8391 14.9056 14.9250 14.9786 15.0182 15.0502 15.0773 15.1780 15.2044 15.2849 15.2962 15.3933 15.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9988 0.9962 0.0100 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 13138 PWs) bands (ev): -55.9783 -55.9783 -55.9783 -55.9783 -55.9760 -55.9760 -55.9760 -55.9760 -55.9371 -55.9371 -55.9371 -55.9371 -52.1615 -52.1615 -52.1615 -52.1615 -28.8856 -28.8855 -28.8851 -28.8850 -28.8751 -28.8750 -28.8745 -28.8745 -28.8380 -28.8380 -28.8380 -28.8380 -26.6007 -26.6007 -26.6006 -26.6006 -25.8183 -25.8183 -25.8183 -25.8183 -25.7045 -25.7045 -25.7045 -25.7045 -20.3089 -20.3089 -20.3082 -20.3082 -20.2634 -20.2633 -20.2620 -20.2619 -20.2442 -20.2442 -20.2437 -20.2436 -20.1444 -20.1442 -20.1436 -20.1434 -20.1269 -20.1269 -20.1265 -20.1265 -20.1156 -20.1154 -20.1154 -20.1152 -2.0132 -2.0095 -1.9398 -1.9347 -1.6536 -1.6518 -1.6405 -1.6400 -1.4851 -1.4836 -1.3775 -1.3740 -1.3520 -1.3486 -1.2635 -1.2634 -1.1277 -1.1272 -1.0201 -1.0182 -0.9837 -0.9818 -0.9250 -0.9248 5.4886 5.4905 5.5784 5.5800 5.6807 5.6861 5.8872 5.8885 6.2679 6.2700 6.4384 6.4438 6.4910 6.4937 6.5086 6.5166 6.6680 6.6835 6.7235 6.7237 6.9260 6.9261 6.9766 6.9803 7.0175 7.0343 7.1279 7.1612 7.3268 7.3569 7.4150 7.4282 7.7265 7.7301 7.7911 7.7940 8.2207 8.2316 8.2871 8.2961 8.4006 8.4008 8.4075 8.4233 8.4860 8.4877 8.5136 8.5234 8.6135 8.6195 8.6661 8.6779 8.9099 8.9187 8.9309 8.9423 9.2177 9.2190 9.4088 9.4628 9.5008 9.5048 9.5444 9.5823 9.7650 9.7847 9.8951 9.9458 9.9526 9.9779 10.1331 10.1402 10.6820 10.6896 10.7325 10.7515 10.9195 10.9252 11.0789 11.0863 11.1071 11.1167 11.1802 11.1972 12.1777 12.1847 12.2504 12.2563 12.4336 12.4424 12.5905 12.5924 12.8822 12.8854 12.9085 12.9242 13.5302 13.5452 13.6472 13.6485 13.8144 13.8498 14.1027 14.1428 14.4548 14.4656 14.5981 14.5999 14.6423 14.6912 14.7229 14.7662 14.9962 14.9984 15.0238 15.0254 15.0603 15.0786 15.1413 15.1458 15.2192 15.2408 15.3112 15.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2464 0.1464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.1565 ( 13164 PWs) bands (ev): -55.9783 -55.9783 -55.9783 -55.9783 -55.9760 -55.9760 -55.9760 -55.9760 -55.9371 -55.9371 -55.9371 -55.9371 -52.1616 -52.1616 -52.1615 -52.1615 -28.8855 -28.8854 -28.8852 -28.8852 -28.8749 -28.8749 -28.8747 -28.8746 -28.8381 -28.8380 -28.8380 -28.8380 -26.6007 -26.6006 -26.6006 -26.6006 -25.8183 -25.8183 -25.8183 -25.8183 -25.7045 -25.7045 -25.7045 -25.7045 -20.3088 -20.3088 -20.3084 -20.3084 -20.2631 -20.2630 -20.2624 -20.2623 -20.2441 -20.2441 -20.2438 -20.2437 -20.1444 -20.1442 -20.1436 -20.1435 -20.1269 -20.1269 -20.1265 -20.1265 -20.1156 -20.1155 -20.1153 -20.1152 -1.9675 -1.9575 -1.9156 -1.8973 -1.7825 -1.7619 -1.7490 -1.7372 -1.4199 -1.4190 -1.3377 -1.3372 -1.2517 -1.2499 -1.2372 -1.2351 -1.0778 -1.0767 -1.0699 -1.0685 -1.0369 -1.0363 -0.9603 -0.9602 5.5212 5.5226 5.5645 5.5653 5.8138 5.8244 5.9651 5.9831 6.1875 6.1928 6.3011 6.3049 6.4036 6.4063 6.5665 6.5733 6.6050 6.6164 6.6683 6.6728 6.7288 6.7425 6.7887 6.8056 7.1485 7.1561 7.2295 7.2316 7.5074 7.5267 7.5758 7.5931 7.7574 7.7613 7.7793 7.7852 8.1447 8.1569 8.2681 8.2816 8.3072 8.3124 8.3535 8.3613 8.5914 8.6085 8.6091 8.6244 8.7056 8.7256 8.7672 8.7864 8.8694 8.8867 8.9892 9.0044 9.2130 9.2251 9.4128 9.4439 9.4636 9.4774 9.5582 9.6036 9.6931 9.7336 9.8092 9.8146 9.8721 9.8816 10.0335 10.0429 10.6101 10.6464 10.7257 10.7371 10.9502 10.9693 11.0140 11.0619 11.1422 11.1824 11.2320 11.2738 12.2529 12.2553 12.3135 12.3216 12.4191 12.4258 12.5050 12.5109 12.9128 12.9147 12.9436 12.9671 13.5332 13.5526 13.5949 13.6080 13.8349 13.8865 14.0019 14.0519 14.4250 14.4896 14.5427 14.6373 14.7304 14.7746 14.8043 14.8077 14.8682 14.8880 14.9562 14.9907 15.0345 15.0577 15.0929 15.1201 15.1329 15.1751 15.2879 15.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9992 0.4877 0.3681 0.0017 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4184 ev ! total energy = -1387.51779512 Ry Harris-Foulkes estimate = -1387.51779512 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -404.57200537 Ry hartree contribution = 276.36618426 Ry xc contribution = -347.61006399 Ry ewald contribution = -911.70140215 Ry smearing contrib. (-TS) = -0.00050786 Ry convergence has been achieved in 13 iterations Writing output data file Ta3VS6.save init_run : 10.87s CPU 7.39s WALL ( 1 calls) electrons : 329.11s CPU 246.33s WALL ( 1 calls) Called by init_run: wfcinit : 7.55s CPU 5.13s WALL ( 1 calls) potinit : 0.36s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 239.59s CPU 195.29s WALL ( 14 calls) sum_band : 70.65s CPU 39.23s WALL ( 14 calls) v_of_rho : 0.71s CPU 0.38s WALL ( 14 calls) v_h : 0.06s CPU 0.04s WALL ( 14 calls) v_xc : 0.65s CPU 0.35s WALL ( 14 calls) newd : 18.17s CPU 10.86s WALL ( 14 calls) mix_rho : 0.46s CPU 0.25s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.37s WALL ( 290 calls) cegterg : 228.29s CPU 189.38s WALL ( 140 calls) Called by sum_band: sum_band:bec : 11.99s CPU 6.21s WALL ( 140 calls) addusdens : 11.82s CPU 7.87s WALL ( 14 calls) Called by *egterg: h_psi : 136.98s CPU 97.46s WALL ( 710 calls) s_psi : 19.78s CPU 18.93s WALL ( 710 calls) g_psi : 0.10s CPU 0.11s WALL ( 560 calls) cdiaghg : 55.34s CPU 55.49s WALL ( 690 calls) cegterg:over : 8.17s CPU 8.24s WALL ( 560 calls) cegterg:upda : 5.59s CPU 5.65s WALL ( 560 calls) cegterg:last : 2.14s CPU 2.14s WALL ( 140 calls) cdiaghg:chol : 3.13s CPU 3.06s WALL ( 690 calls) cdiaghg:inve : 2.30s CPU 2.36s WALL ( 690 calls) cdiaghg:para : 4.95s CPU 5.09s WALL ( 1380 calls) Called by h_psi: h_psi:vloc : 99.41s CPU 67.24s WALL ( 710 calls) h_psi:vnl : 37.22s CPU 30.00s WALL ( 710 calls) add_vuspsi : 19.10s CPU 15.91s WALL ( 710 calls) General routines calbec : 30.61s CPU 20.52s WALL ( 850 calls) fft : 2.44s CPU 1.33s WALL ( 428 calls) ffts : 0.25s CPU 0.12s WALL ( 112 calls) fftw : 119.28s CPU 76.63s WALL ( 375956 calls) interpolate : 0.65s CPU 0.35s WALL ( 112 calls) Parallel routines fft_scatter : 81.59s CPU 54.96s WALL ( 376496 calls) PWSCF : 5m48.53s CPU 4m25.52s WALL This run was terminated on: 16:44: 2 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=