Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:56 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 2734 1196 185 Max 39 23 8 2745 1221 191 Sum 1369 805 235 98471 43499 6735 bravais-lattice index = 14 lattice parameter (alat) = 7.8312 a.u. unit-cell volume = 998.8045 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 7.831213 celldm(2)= 1.000000 celldm(3)= 2.401390 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 2.401390 ) 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 0.416425 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Sr 10.00 87.62000 Sr( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( -1.2006950 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2006950 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2006950 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2006950 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( -1.2006950 ) isym = 10 inv. 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 ) ( -1.2006950 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d 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 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1388085), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1388085), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1388085), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1388085), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1388085), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1388085), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1388085), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1388085), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1388085), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1388085), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 98471 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 43499 G-vectors FFT dimensions: ( 36, 36, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 316, 58) NL pseudopotentials 0.41 Mb ( 158, 168) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2736) G-vector shells 0.01 Mb ( 1293) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 316, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.30 Mb ( 168, 2, 58) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.98477, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 10.9 secs total energy = -276.99913507 Ry Harris-Foulkes estimate = -278.04194990 Ry estimated scf accuracy < 1.39782489 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 4.5 total cpu time spent up to now is 16.9 secs total energy = -277.12040429 Ry Harris-Foulkes estimate = -278.36450398 Ry estimated scf accuracy < 2.91386873 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 3.8 total cpu time spent up to now is 22.2 secs total energy = -277.72642785 Ry Harris-Foulkes estimate = -277.74241092 Ry estimated scf accuracy < 0.04315051 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-05, avg # of iterations = 5.8 total cpu time spent up to now is 28.2 secs total energy = -277.73521645 Ry Harris-Foulkes estimate = -277.73653167 Ry estimated scf accuracy < 0.00507707 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 6.3 total cpu time spent up to now is 34.6 secs total energy = -277.73607005 Ry Harris-Foulkes estimate = -277.73633770 Ry estimated scf accuracy < 0.00054805 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.3 total cpu time spent up to now is 40.5 secs total energy = -277.73615514 Ry Harris-Foulkes estimate = -277.73616795 Ry estimated scf accuracy < 0.00002778 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 3.9 total cpu time spent up to now is 45.8 secs total energy = -277.73616399 Ry Harris-Foulkes estimate = -277.73616365 Ry estimated scf accuracy < 0.00000093 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.3 total cpu time spent up to now is 50.4 secs total energy = -277.73616424 Ry Harris-Foulkes estimate = -277.73616424 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.1 total cpu time spent up to now is 55.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5483 PWs) bands (ev): -28.9757 -28.9757 -28.9748 -28.9748 -13.7980 -13.7980 -13.7871 -13.7871 -11.7808 -11.7808 -11.7196 -11.7196 -10.8720 -10.8720 -10.6608 -10.6608 -10.5509 -10.5509 -10.5486 -10.5486 -9.8175 -9.8175 -9.4504 -9.4504 -1.2026 -1.2026 -1.0136 -1.0136 1.3096 1.3096 1.7984 1.7984 1.8525 1.8525 1.9666 1.9666 2.1665 2.1665 2.2124 2.2124 2.4269 2.4269 2.4909 2.4909 2.8011 2.8011 2.8600 2.8600 7.9065 7.9065 8.8939 8.8939 10.5122 10.5125 10.5894 10.5895 10.6635 10.6647 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 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 0.1388 ( 5453 PWs) bands (ev): -28.9755 -28.9755 -28.9750 -28.9750 -13.7952 -13.7952 -13.7898 -13.7898 -11.7650 -11.7650 -11.7344 -11.7344 -10.8324 -10.8324 -10.7305 -10.7305 -10.5503 -10.5503 -10.5492 -10.5492 -9.7096 -9.7096 -9.5297 -9.5297 -1.1612 -1.1612 -1.0675 -1.0675 1.4681 1.4681 1.7822 1.7822 1.8743 1.8743 1.9127 1.9127 2.0245 2.0245 2.0725 2.0725 2.5727 2.5727 2.6336 2.6336 2.7384 2.7384 2.7979 2.7979 8.2748 8.2748 8.8964 8.8964 9.9136 9.9136 10.1326 10.1327 10.6745 10.6745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5463 PWs) bands (ev): -28.9724 -28.9724 -28.9716 -28.9716 -13.8427 -13.8371 -13.8096 -13.8058 -11.8869 -11.7941 -11.6753 -11.6374 -10.9968 -10.7789 -10.7490 -10.6334 -10.5330 -10.5287 -10.5086 -10.4861 -9.8269 -9.8023 -9.4855 -9.4238 -1.1509 -1.1444 -1.0244 -1.0222 1.2147 1.2151 1.7432 1.7928 1.8302 1.8474 1.9467 1.9788 2.1569 2.1732 2.2488 2.2495 2.4045 2.4115 2.4757 2.4835 2.6558 2.6671 2.8473 2.8480 8.3221 8.3247 9.0465 9.0551 10.0573 10.0598 10.6796 10.6841 10.6956 10.6987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1388 ( 5456 PWs) bands (ev): -28.9722 -28.9722 -28.9718 -28.9718 -13.8413 -13.8384 -13.8087 -13.8068 -11.8639 -11.8175 -11.6649 -11.6459 -10.9487 -10.8284 -10.7503 -10.6785 -10.5320 -10.5301 -10.5061 -10.4970 -9.7276 -9.6912 -9.5600 -9.5056 -1.1228 -1.1173 -1.0599 -1.0567 1.3598 1.3638 1.6588 1.6869 1.8706 1.8912 1.9273 1.9362 2.0290 2.0368 2.0860 2.0896 2.5636 2.5712 2.6065 2.6112 2.6699 2.6753 2.7804 2.7813 8.6292 8.6333 9.1034 9.1111 9.9677 9.9759 9.9944 10.0012 10.6387 10.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5429 PWs) bands (ev): -28.9645 -28.9645 -28.9639 -28.9639 -13.9237 -13.9184 -13.8837 -13.8756 -11.9197 -11.8105 -11.6311 -11.6074 -11.0365 -10.7684 -10.7661 -10.6531 -10.5389 -10.5207 -10.4728 -10.4293 -9.7769 -9.7593 -9.5120 -9.4088 -1.0591 -1.0541 -1.0187 -1.0113 1.1117 1.1249 1.6279 1.6884 1.7841 1.8245 1.8547 1.8554 1.9145 1.9309 2.1824 2.1837 2.4010 2.4158 2.4934 2.4945 2.7215 2.7264 2.8664 2.8670 9.1348 9.1354 9.2367 9.2429 9.8592 9.8630 10.6968 10.7282 10.8326 10.8484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1388 ( 5440 PWs) bands (ev): -28.9643 -28.9643 -28.9640 -28.9640 -13.9224 -13.9197 -13.8817 -13.8776 -11.8929 -11.8383 -11.6244 -11.6126 -10.9836 -10.8538 -10.7453 -10.6911 -10.5304 -10.5230 -10.4580 -10.4380 -9.7043 -9.6581 -9.5728 -9.4856 -1.0492 -1.0437 -1.0290 -1.0223 1.2276 1.2336 1.4973 1.5167 1.7736 1.7825 1.8813 1.8931 1.9157 1.9197 2.0599 2.0616 2.5343 2.5452 2.6221 2.6260 2.6937 2.6957 2.7998 2.8006 9.2941 9.2945 9.4229 9.4267 9.8097 9.8149 10.2112 10.2192 10.6540 10.6779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5435 PWs) bands (ev): -28.9565 -28.9565 -28.9561 -28.9561 -13.9965 -13.9853 -13.9706 -13.9578 -11.8617 -11.7679 -11.6608 -11.6392 -10.9631 -10.7579 -10.7152 -10.6678 -10.5913 -10.5745 -10.5499 -10.4574 -9.6755 -9.6545 -9.5167 -9.4193 -1.0855 -1.0812 -0.9108 -0.9067 1.1213 1.1550 1.3933 1.4429 1.5474 1.5540 1.7867 1.8049 1.8521 1.8602 2.0696 2.0699 2.4476 2.4591 2.6703 2.6720 2.7827 2.7841 2.8769 2.8776 8.9763 8.9789 9.8967 9.9056 9.9969 10.0121 10.6893 10.7018 10.7566 10.7630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1388 ( 5423 PWs) bands (ev): -28.9564 -28.9564 -28.9562 -28.9562 -13.9937 -13.9881 -13.9675 -13.9611 -11.8390 -11.7921 -11.6556 -11.6448 -10.9130 -10.7949 -10.7435 -10.7036 -10.5707 -10.5546 -10.5323 -10.4790 -9.6190 -9.6039 -9.5502 -9.4771 -1.0441 -1.0398 -0.9569 -0.9527 1.1810 1.1993 1.3210 1.3342 1.6150 1.6220 1.7559 1.7582 1.8959 1.8964 2.0028 2.0039 2.5410 2.5495 2.7051 2.7075 2.7388 2.7403 2.8341 2.8349 9.1679 9.1704 9.6431 9.6435 10.0936 10.0992 10.4542 10.4618 10.9485 10.9551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5414 PWs) bands (ev): -28.9532 -28.9532 -28.9529 -28.9529 -14.0159 -14.0159 -14.0033 -14.0033 -11.7553 -11.7553 -11.6993 -11.6993 -10.8104 -10.8104 -10.7087 -10.7087 -10.5951 -10.5951 -10.5564 -10.5564 -9.6066 -9.6066 -9.4757 -9.4757 -1.0963 -1.0963 -0.8708 -0.8708 1.1954 1.1954 1.2969 1.2969 1.4130 1.4130 1.7825 1.7825 1.8480 1.8480 2.0285 2.0285 2.5390 2.5390 2.7369 2.7369 2.7642 2.7642 2.8690 2.8690 8.8850 8.8850 9.9854 9.9854 10.1613 10.1613 10.6355 10.6355 11.0537 11.0537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1388 ( 5414 PWs) bands (ev): -28.9531 -28.9531 -28.9530 -28.9530 -14.0127 -14.0127 -14.0064 -14.0064 -11.7420 -11.7420 -11.7141 -11.7141 -10.7818 -10.7818 -10.7300 -10.7300 -10.5901 -10.5901 -10.5720 -10.5720 -9.5713 -9.5713 -9.5062 -9.5062 -1.0449 -1.0449 -0.9327 -0.9327 1.1931 1.1931 1.2461 1.2461 1.5501 1.5501 1.7337 1.7337 1.8832 1.8832 1.9753 1.9753 2.5766 2.5766 2.6802 2.6802 2.7946 2.7946 2.8468 2.8468 9.0842 9.0842 9.6001 9.6001 10.3033 10.3034 10.5611 10.5611 11.1378 11.1379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5451 PWs) bands (ev): -28.9668 -28.9668 -28.9661 -28.9661 -13.9003 -13.8986 -13.8576 -13.8533 -11.9241 -11.8179 -11.6315 -11.6062 -11.0399 -10.7889 -10.7538 -10.6533 -10.5422 -10.5362 -10.4317 -10.4257 -9.8036 -9.7781 -9.5077 -9.4123 -1.0618 -1.0534 -1.0416 -1.0374 1.1306 1.1394 1.6673 1.7300 1.8139 1.8349 1.8849 1.9133 2.0290 2.0305 2.1339 2.1363 2.4153 2.4172 2.5354 2.5391 2.6502 2.6539 2.8449 2.8491 8.9841 8.9871 9.2656 9.2763 9.7057 9.7132 10.6662 10.7016 10.8828 10.8902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1388 ( 5442 PWs) bands (ev): -28.9666 -28.9666 -28.9663 -28.9663 -13.8999 -13.8990 -13.8566 -13.8544 -11.8979 -11.8448 -11.6243 -11.6117 -10.9881 -10.8616 -10.7427 -10.6890 -10.5393 -10.5370 -10.4309 -10.4283 -9.7206 -9.6722 -9.5737 -9.4918 -1.0575 -1.0508 -1.0467 -1.0421 1.2584 1.2612 1.5455 1.5678 1.8183 1.8333 1.8845 1.8942 1.9645 1.9679 2.0640 2.0740 2.5144 2.5282 2.6333 2.6471 2.6740 2.6779 2.7754 2.7777 9.2055 9.2087 9.3867 9.3943 9.7860 9.7868 10.1358 10.1456 10.6316 10.6577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5445 PWs) bands (ev): -28.9589 -28.9589 -28.9584 -28.9584 -13.9794 -13.9731 -13.9337 -13.9255 -11.9139 -11.8163 -11.6167 -11.6083 -11.0159 -10.8104 -10.7285 -10.6911 -10.5883 -10.5685 -10.4093 -10.3864 -9.7191 -9.7122 -9.5221 -9.4152 -1.0636 -1.0581 -0.9436 -0.9377 1.1148 1.1406 1.4777 1.5268 1.6803 1.6973 1.7654 1.7998 1.8773 1.8936 2.0070 2.0115 2.4379 2.4475 2.6162 2.6235 2.7912 2.7938 2.8362 2.8400 9.2474 9.2513 9.7015 9.7072 9.8617 9.8753 10.6221 10.6396 10.7627 10.7803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1388 ( 5446 PWs) bands (ev): -28.9587 -28.9587 -28.9585 -28.9585 -13.9777 -13.9745 -13.9319 -13.9278 -11.8900 -11.8411 -11.6147 -11.6104 -10.9653 -10.8532 -10.7490 -10.7192 -10.5753 -10.5654 -10.4021 -10.3908 -9.6636 -9.6357 -9.5650 -9.4819 -1.0343 -1.0287 -0.9739 -0.9681 1.1992 1.2152 1.3915 1.4059 1.6901 1.6931 1.7613 1.7652 1.8970 1.9011 1.9766 1.9823 2.5193 2.5322 2.6822 2.7037 2.7199 2.7327 2.8085 2.8103 9.4088 9.4132 9.6913 9.6943 9.9941 10.0007 10.3988 10.4008 10.6264 10.6396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5416 PWs) bands (ev): -28.9532 -28.9532 -28.9529 -28.9529 -14.0295 -14.0259 -13.9859 -13.9818 -11.8722 -11.8033 -11.6408 -11.6169 -10.9211 -10.8149 -10.7558 -10.7147 -10.6640 -10.5634 -10.4231 -10.4138 -9.6465 -9.6090 -9.5174 -9.4544 -1.0753 -1.0712 -0.8724 -0.8707 1.1766 1.2190 1.2922 1.3389 1.4794 1.4840 1.7346 1.7677 1.8366 1.8649 1.9375 1.9414 2.5153 2.5246 2.7107 2.7287 2.7814 2.7893 2.8441 2.8544 9.0869 9.0895 9.8393 9.8432 10.3365 10.3460 10.6032 10.6237 10.8701 10.8901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1388 ( 5420 PWs) bands (ev): -28.9531 -28.9531 -28.9530 -28.9530 -14.0282 -14.0263 -13.9854 -13.9834 -11.8556 -11.8212 -11.6356 -11.6236 -10.8810 -10.8204 -10.7706 -10.7521 -10.6315 -10.5834 -10.4216 -10.4171 -9.5997 -9.5859 -9.5365 -9.4958 -1.0283 -1.0248 -0.9267 -0.9244 1.2023 1.2239 1.2683 1.2822 1.5723 1.5787 1.7136 1.7201 1.8524 1.8566 1.9057 1.9100 2.5602 2.5699 2.6680 2.6813 2.7917 2.7996 2.8342 2.8412 9.2673 9.2699 9.6836 9.6868 10.2972 10.3039 10.5144 10.5222 10.9925 10.9966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5445 PWs) bands (ev): -28.9532 -28.9532 -28.9529 -28.9529 -14.0341 -14.0312 -13.9732 -13.9696 -11.9242 -11.8492 -11.5966 -11.5868 -10.9694 -10.8734 -10.8006 -10.7304 -10.5930 -10.5572 -10.3367 -10.3343 -9.6772 -9.6287 -9.5374 -9.4527 -1.0517 -1.0466 -0.8742 -0.8717 1.1823 1.2257 1.3087 1.3522 1.6139 1.6241 1.6528 1.6853 1.8063 1.8320 1.8591 1.8786 2.4960 2.5024 2.7247 2.7435 2.7523 2.7571 2.8473 2.8525 9.4534 9.4705 9.5466 9.5584 10.3488 10.3560 10.7508 10.7769 10.9535 10.9716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1388 ( 5431 PWs) bands (ev): -28.9531 -28.9531 -28.9530 -28.9530 -14.0331 -14.0317 -13.9726 -13.9708 -11.9064 -11.8690 -11.5944 -11.5895 -10.9314 -10.8806 -10.8029 -10.7711 -10.5818 -10.5644 -10.3357 -10.3344 -9.6247 -9.6115 -9.5515 -9.4989 -1.0100 -1.0055 -0.9203 -0.9170 1.2234 1.2515 1.2992 1.3130 1.6372 1.6392 1.6564 1.6709 1.8064 1.8152 1.8465 1.8560 2.5412 2.5492 2.6628 2.6728 2.7846 2.7927 2.8435 2.8441 9.5546 9.5678 9.6127 9.6168 10.4747 10.4762 10.6226 10.6393 10.7422 10.7539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5416 PWs) bands (ev): -28.9508 -28.9508 -28.9507 -28.9507 -14.0560 -14.0551 -13.9877 -13.9869 -11.9344 -11.8685 -11.5839 -11.5738 -10.9246 -10.8902 -10.8870 -10.7380 -10.5884 -10.5385 -10.3130 -10.3128 -9.6550 -9.5762 -9.5226 -9.5141 -1.0400 -1.0374 -0.8487 -0.8485 1.2174 1.2635 1.2884 1.2938 1.5382 1.5453 1.6815 1.6883 1.7124 1.7399 1.8257 1.8460 2.5770 2.5826 2.6581 2.6639 2.7932 2.8229 2.8415 2.8438 9.4074 9.4080 9.6364 9.6453 10.2956 10.3094 10.8761 10.8802 11.0644 11.0649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1388 ( 5419 PWs) bands (ev): -28.9508 -28.9508 -28.9507 -28.9507 -14.0555 -14.0551 -13.9877 -13.9873 -11.9193 -11.8865 -11.5816 -11.5765 -10.9069 -10.8948 -10.8598 -10.7806 -10.5749 -10.5499 -10.3131 -10.3130 -9.6220 -9.5762 -9.5343 -9.5319 -0.9960 -0.9939 -0.8991 -0.8982 1.2330 1.2668 1.2807 1.2896 1.5935 1.5984 1.6650 1.6712 1.7312 1.7430 1.7993 1.8097 2.5754 2.5800 2.6143 2.6212 2.8224 2.8361 2.8505 2.8508 9.5275 9.5284 9.6638 9.6705 10.4074 10.4159 10.6199 10.6209 10.9045 10.9145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1441 ev ! total energy = -277.73616426 Ry Harris-Foulkes estimate = -277.73616426 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.03223242 Ry hartree contribution = 60.96949992 Ry xc contribution = -75.17402298 Ry ewald contribution = -180.49940877 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrHClO.save init_run : 3.89s CPU 2.17s WALL ( 1 calls) electrons : 94.31s CPU 50.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.63s CPU 1.41s WALL ( 1 calls) potinit : 0.22s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 78.40s CPU 41.99s WALL ( 9 calls) sum_band : 12.44s CPU 6.74s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.11s CPU 0.06s WALL ( 10 calls) newd : 3.36s CPU 2.01s WALL ( 10 calls) mix_rho : 0.15s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.13s WALL ( 380 calls) cegterg : 75.54s CPU 40.52s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.72s CPU 1.36s WALL ( 180 calls) addusdens : 1.41s CPU 0.90s WALL ( 9 calls) Called by *egterg: h_psi : 45.15s CPU 24.35s WALL ( 1055 calls) s_psi : 3.04s CPU 1.58s WALL ( 1055 calls) g_psi : 0.08s CPU 0.04s WALL ( 855 calls) cdiaghg : 22.04s CPU 11.75s WALL ( 1035 calls) cegterg:over : 2.83s CPU 1.45s WALL ( 855 calls) cegterg:upda : 2.33s CPU 1.26s WALL ( 855 calls) cegterg:last : 0.52s CPU 0.30s WALL ( 180 calls) cdiaghg:chol : 1.26s CPU 0.66s WALL ( 1035 calls) cdiaghg:inve : 0.68s CPU 0.40s WALL ( 1035 calls) cdiaghg:para : 1.18s CPU 0.70s WALL ( 2070 calls) Called by h_psi: h_psi:vloc : 38.14s CPU 20.79s WALL ( 1055 calls) h_psi:vnl : 6.88s CPU 3.51s WALL ( 1055 calls) add_vuspsi : 3.95s CPU 2.02s WALL ( 1055 calls) General routines calbec : 3.82s CPU 1.94s WALL ( 1235 calls) fft : 0.45s CPU 0.25s WALL ( 294 calls) ffts : 0.06s CPU 0.03s WALL ( 76 calls) fftw : 42.69s CPU 23.29s WALL ( 143864 calls) interpolate : 0.12s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 17.73s CPU 9.56s WALL ( 144234 calls) PWSCF : 1m41.79s CPU 0m57.91s WALL This run was terminated on: 15:41:54 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=