Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:26:56 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 46 13 2153 2153 327 Max 48 48 14 2156 2156 332 Sum 1671 1671 479 77561 77561 11863 bravais-lattice index = 14 lattice parameter (alat) = 6.1473 a.u. unit-cell volume = 803.6585 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.147279 celldm(2)= 1.729788 celldm(3)= 2.000000 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 1.729788 0.000000 ) a(3) = ( 0.000000 0.000000 2.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.578106 -0.000000 ) b(3) = ( 0.000000 0.000000 0.500000 ) PseudoPot. # 1 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cs 9.00 132.90550 Cs( 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 ) ( 0.8648939 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8648939 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 ) 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 ) ( -0.8648939 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8648939 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1156211 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1156211 0.1250000), wk = 0.0250000 k( 6) = ( 0.0000000 0.1156211 -0.2500000), wk = 0.0125000 k( 7) = ( 0.0000000 0.2312422 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2312422 0.1250000), wk = 0.0250000 k( 9) = ( 0.0000000 0.2312422 -0.2500000), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2500000), wk = 0.0125000 k( 13) = ( 0.1250000 0.1156211 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1156211 0.1250000), wk = 0.0500000 k( 15) = ( 0.1250000 0.1156211 -0.2500000), wk = 0.0250000 k( 16) = ( 0.1250000 0.2312422 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2312422 0.1250000), wk = 0.0500000 k( 18) = ( 0.1250000 0.2312422 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1250000), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0125000 k( 22) = ( 0.2500000 0.1156211 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1156211 0.1250000), wk = 0.0500000 k( 24) = ( 0.2500000 0.1156211 -0.2500000), wk = 0.0250000 k( 25) = ( 0.2500000 0.2312422 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2312422 0.1250000), wk = 0.0500000 k( 27) = ( 0.2500000 0.2312422 -0.2500000), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0125000 k( 31) = ( 0.3750000 0.1156211 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1156211 0.1250000), wk = 0.0500000 k( 33) = ( 0.3750000 0.1156211 -0.2500000), wk = 0.0250000 k( 34) = ( 0.3750000 0.2312422 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2312422 0.1250000), wk = 0.0500000 k( 36) = ( 0.3750000 0.2312422 -0.2500000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0062500 k( 40) = ( -0.5000000 0.1156211 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1156211 0.1250000), wk = 0.0250000 k( 42) = ( -0.5000000 0.1156211 -0.2500000), wk = 0.0125000 k( 43) = ( -0.5000000 0.2312422 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2312422 0.1250000), wk = 0.0250000 k( 45) = ( -0.5000000 0.2312422 -0.2500000), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 77561 G-vectors FFT dimensions: ( 36, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 552, 44) NL pseudopotentials 1.04 Mb ( 276, 248) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.02 Mb ( 2155) G-vector shells 0.01 Mb ( 1032) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 552, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.33 Mb ( 248, 2, 44) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 35.84724, renormalised to 36.00000 Starting wfc are 40 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 37.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 13.6 secs total energy = -157.13231447 Ry Harris-Foulkes estimate = -157.38297445 Ry estimated scf accuracy < 0.39657950 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.2 total cpu time spent up to now is 20.7 secs total energy = -157.21024018 Ry Harris-Foulkes estimate = -157.21122600 Ry estimated scf accuracy < 0.00299070 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.31E-06, avg # of iterations = 10.0 total cpu time spent up to now is 33.2 secs total energy = -157.21257515 Ry Harris-Foulkes estimate = -157.21256754 Ry estimated scf accuracy < 0.00008445 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.35E-07, avg # of iterations = 5.8 total cpu time spent up to now is 43.0 secs total energy = -157.21261876 Ry Harris-Foulkes estimate = -157.21262130 Ry estimated scf accuracy < 0.00000985 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 2.4 total cpu time spent up to now is 50.1 secs total energy = -157.21262152 Ry Harris-Foulkes estimate = -157.21262140 Ry estimated scf accuracy < 0.00000028 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-10, avg # of iterations = 4.0 total cpu time spent up to now is 59.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9685 PWs) bands (ev): -10.1005 -10.1005 -9.0386 -9.0386 -8.5618 -8.5618 -8.3349 -8.3349 0.1513 0.1513 1.0295 1.0295 1.2159 1.2159 2.1446 2.1446 4.0220 4.0220 4.3847 4.3847 4.4191 4.4191 5.4830 5.4830 5.9634 5.9634 6.2041 6.2041 6.3013 6.3013 6.5572 6.5572 13.4724 13.4724 13.9370 13.9370 14.4132 14.4132 15.0065 15.0065 15.4241 15.4241 16.1396 16.1396 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 9733 PWs) bands (ev): -9.9831 -9.9831 -9.2597 -9.2597 -8.5070 -8.5070 -8.3203 -8.3203 0.3005 0.3005 1.0421 1.0421 1.5738 1.5738 2.1977 2.1977 3.6286 3.6286 4.1942 4.1942 4.4711 4.4711 5.4622 5.4622 5.7264 5.7264 6.1960 6.1960 6.2508 6.2508 6.3337 6.3337 14.0887 14.0887 14.2698 14.2699 14.5829 14.5829 15.2894 15.2894 15.3713 15.3713 16.2051 16.2052 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 0.2039 0.2039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2500 ( 9712 PWs) bands (ev): -9.6637 -9.6637 -9.6637 -9.6637 -8.3885 -8.3885 -8.3885 -8.3885 0.7020 0.7020 0.7020 0.7020 2.3798 2.3798 2.3798 2.3798 3.2103 3.2103 3.2103 3.2103 5.0667 5.0667 5.0667 5.0667 5.8878 5.8878 5.8878 5.8878 6.2252 6.2252 6.2252 6.2252 14.1372 14.1372 14.1372 14.1372 15.4661 15.4661 15.4661 15.4661 16.1397 16.1397 16.1397 16.1397 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 0.0072 0.0072 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1156-0.0000 ( 9726 PWs) bands (ev): -9.9844 -9.9844 -8.9731 -8.9731 -8.7529 -8.7529 -8.4029 -8.4029 0.5588 0.5588 0.6068 0.6068 1.0698 1.0698 2.7970 2.7970 4.1353 4.1353 4.3473 4.3473 4.5432 4.5432 5.5817 5.5817 5.9274 5.9274 5.9830 5.9830 6.1438 6.1438 6.2658 6.2658 13.5362 13.5362 14.0249 14.0249 14.1354 14.1354 14.5748 14.5748 15.4489 15.4489 15.5044 15.5044 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 0.9653 0.9653 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1156 0.1250 ( 9710 PWs) bands (ev): -9.8703 -9.8703 -9.1784 -9.1784 -8.6876 -8.6876 -8.4194 -8.4194 0.7064 0.7064 0.7102 0.7102 1.5739 1.5739 2.6108 2.6108 3.6599 3.6599 4.0433 4.0433 4.6351 4.6351 5.4425 5.4425 5.7145 5.7145 6.0004 6.0004 6.1583 6.1583 6.2585 6.2585 13.9841 13.9841 14.2353 14.2353 14.3872 14.3872 14.5532 14.5532 15.4959 15.4959 15.7521 15.7521 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1156-0.2500 ( 9704 PWs) bands (ev): -9.5622 -9.5622 -9.5620 -9.5620 -8.5369 -8.5369 -8.5368 -8.5368 0.8726 0.8726 0.8766 0.8766 2.5843 2.5843 2.5857 2.5857 2.9742 2.9742 3.0066 3.0066 4.9459 4.9459 5.1554 5.1554 5.8010 5.8010 5.9338 5.9338 6.1699 6.1699 6.2214 6.2214 14.2311 14.2311 14.2354 14.2354 14.3804 14.3804 14.3866 14.3866 15.8295 15.8295 15.8379 15.8379 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 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 0.2312-0.0000 ( 9738 PWs) bands (ev): -9.6573 -9.6573 -9.1947 -9.1947 -8.7994 -8.7994 -8.5811 -8.5811 0.3423 0.3423 0.5713 0.5713 1.7880 1.7880 3.2329 3.2329 3.9270 3.9270 4.5272 4.5272 4.7819 4.7819 5.1721 5.1721 5.7957 5.7957 5.9584 5.9584 6.0248 6.0248 6.1098 6.1098 13.0395 13.0395 13.7470 13.7470 13.8234 13.8234 14.2280 14.2280 14.9132 14.9132 15.2109 15.2110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312 0.1250 ( 9713 PWs) bands (ev): -9.5537 -9.5537 -9.1086 -9.1086 -8.9580 -8.9580 -8.6686 -8.6686 0.6502 0.6502 1.0094 1.0094 1.7393 1.7393 2.9447 2.9447 3.7731 3.7731 4.3094 4.3094 4.5833 4.5833 4.9480 4.9480 5.7871 5.7871 5.9156 5.9156 5.9729 5.9729 6.0746 6.0746 13.3274 13.3274 14.2485 14.2486 14.5655 14.5655 14.6587 14.6587 14.8193 14.8194 15.1992 15.1993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312-0.2500 ( 9694 PWs) bands (ev): -9.2801 -9.2801 -9.2799 -9.2799 -8.8923 -8.8923 -8.8921 -8.8921 1.3415 1.3415 1.3522 1.3522 2.0146 2.0146 2.0348 2.0348 3.7170 3.7170 3.7414 3.7414 4.6186 4.6186 4.7435 4.7435 5.7933 5.7933 5.8743 5.8743 5.9837 5.9837 6.0262 6.0262 14.2323 14.2323 14.2484 14.2484 14.5987 14.5987 14.6029 14.6029 15.1368 15.1368 15.1391 15.1391 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 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 = 0.1250-0.0000-0.0000 ( 9719 PWs) bands (ev): -9.9922 -9.9922 -8.9511 -8.9511 -8.4620 -8.4620 -8.2387 -8.2387 0.2580 0.2580 1.1387 1.1387 1.2976 1.2976 2.2370 2.2370 3.7870 3.7870 4.0485 4.0485 4.3518 4.3518 4.9042 4.9042 5.4011 5.4011 5.6273 5.6273 5.7344 5.7344 6.5755 6.5755 13.6560 13.6560 14.6833 14.6833 15.2982 15.2982 15.4383 15.4384 15.4786 15.4786 15.9127 15.9127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1250 ( 9729 PWs) bands (ev): -9.8764 -9.8764 -9.1661 -9.1661 -8.4085 -8.4085 -8.2259 -8.2259 0.4042 0.4042 1.1295 1.1295 1.6565 1.6565 2.2868 2.2868 3.5310 3.5310 3.9085 3.9085 4.3137 4.3137 4.9568 4.9568 5.3085 5.3085 5.4925 5.4925 5.6158 5.6158 6.3049 6.3049 14.5086 14.5086 15.1224 15.1225 15.3076 15.3077 15.3855 15.3855 15.6417 15.6417 15.7249 15.7250 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 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 = 0.1250-0.0000-0.2500 ( 9696 PWs) bands (ev): -9.5620 -9.5620 -9.5620 -9.5620 -8.2929 -8.2929 -8.2929 -8.2929 0.7952 0.7952 0.7952 0.7952 2.4341 2.4341 2.4341 2.4341 3.1858 3.1858 3.1858 3.1858 4.6024 4.6024 4.6024 4.6024 5.4718 5.4718 5.4718 5.4718 5.7632 5.7632 5.7632 5.7632 15.1920 15.1921 15.1921 15.1921 15.5283 15.5283 15.5284 15.5284 16.2825 16.2825 16.2826 16.2827 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 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 = 0.1250 0.1156-0.0000 ( 9712 PWs) bands (ev): -9.8765 -9.8765 -8.8851 -8.8851 -8.6517 -8.6517 -8.3079 -8.3079 0.6641 0.6641 0.7075 0.7075 1.1753 1.1753 2.8677 2.8677 3.7749 3.7749 4.2013 4.2013 4.4133 4.4133 5.0274 5.0274 5.3741 5.3741 5.4737 5.4737 5.6604 5.6604 6.0976 6.0976 13.7263 13.7263 14.1596 14.1596 15.0084 15.0084 15.3353 15.3354 15.5748 15.5749 15.9704 15.9710 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1156 0.1250 ( 9709 PWs) bands (ev): -9.7641 -9.7641 -9.0848 -9.0848 -8.5878 -8.5878 -8.3252 -8.3252 0.8026 0.8026 0.8076 0.8076 1.6548 1.6548 2.6977 2.6977 3.5335 3.5335 3.9209 3.9209 4.3409 4.3409 5.0111 5.0111 5.2436 5.2436 5.4354 5.4354 5.5404 5.5404 6.0429 6.0429 14.1178 14.1178 14.5287 14.5287 15.2152 15.2152 15.3198 15.3198 15.5953 15.5953 15.7168 15.7168 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 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1156-0.2500 ( 9702 PWs) bands (ev): -9.4609 -9.4609 -9.4608 -9.4608 -8.4404 -8.4404 -8.4402 -8.4402 0.9591 0.9591 0.9646 0.9646 2.6084 2.6084 2.6124 2.6124 3.0174 3.0174 3.0617 3.0617 4.4734 4.4734 4.7017 4.7017 5.3094 5.3094 5.3790 5.3790 5.7329 5.7329 5.8497 5.8497 14.4748 14.4748 14.4826 14.4826 15.2535 15.2535 15.2766 15.2766 15.8256 15.8256 15.8306 15.8306 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 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 = 0.1250 0.2312-0.0000 ( 9716 PWs) bands (ev): -9.5509 -9.5509 -9.0907 -9.0907 -8.7097 -8.7097 -8.4888 -8.4888 0.4543 0.4543 0.6850 0.6850 1.8636 1.8636 3.2098 3.2098 3.9090 3.9090 4.2880 4.2880 4.5618 4.5618 4.8408 4.8408 5.2011 5.2011 5.3834 5.3834 5.5679 5.5679 5.7182 5.7182 13.1992 13.1992 13.9112 13.9112 14.0529 14.0529 14.7019 14.7019 15.8390 15.8391 15.9479 15.9479 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 0.7803 0.7803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2312 0.1250 ( 9705 PWs) bands (ev): -9.4489 -9.4489 -9.0061 -9.0061 -8.8644 -8.8644 -8.5748 -8.5748 0.7509 0.7509 1.1064 1.1064 1.8096 1.8096 2.9420 2.9420 3.7888 3.7888 4.2260 4.2260 4.3548 4.3548 4.7682 4.7682 5.1047 5.1047 5.2908 5.2908 5.4488 5.4488 5.6101 5.6101 13.4844 13.4844 14.4126 14.4126 14.7047 14.7047 15.1496 15.1496 15.5254 15.5254 15.6702 15.6705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2312-0.2500 ( 9696 PWs) bands (ev): -9.1800 -9.1800 -9.1798 -9.1798 -8.7939 -8.7939 -8.7937 -8.7937 1.4131 1.4131 1.4278 1.4278 2.0620 2.0620 2.0911 2.0911 3.7413 3.7413 3.7844 3.7844 4.3967 4.3967 4.6233 4.6233 5.1090 5.1090 5.2307 5.2307 5.3834 5.3834 5.4968 5.4968 14.4039 14.4039 14.4162 14.4162 15.1669 15.1669 15.1960 15.1960 15.5534 15.5534 15.5768 15.5770 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 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 = 0.2500-0.0000-0.0000 ( 9698 PWs) bands (ev): -9.7071 -9.7071 -8.7304 -8.7304 -8.2025 -8.2025 -7.9905 -7.9905 0.5322 0.5322 1.3862 1.3862 1.4694 1.4694 2.3075 2.3075 2.5634 2.5634 3.1879 3.1879 3.7241 3.7241 4.0353 4.0353 4.6600 4.6600 4.9681 4.9681 5.4054 5.4054 6.6462 6.6462 13.3755 13.3755 14.1444 14.1444 14.6122 14.6122 14.9129 14.9129 15.1481 15.1481 15.5341 15.5341 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 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1250 ( 9700 PWs) bands (ev): -9.5965 -9.5965 -8.9269 -8.9269 -8.1529 -8.1529 -7.9830 -7.9830 0.6678 0.6678 1.3250 1.3250 1.7337 1.7337 2.3910 2.3910 2.5635 2.5635 3.1123 3.1123 3.6782 3.6782 4.0837 4.0837 4.5083 4.5083 4.9756 4.9756 5.1445 5.1445 6.3916 6.3916 13.5771 13.5771 14.2435 14.2435 14.4278 14.4278 14.6990 14.6990 15.6762 15.6762 16.0171 16.0171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2500 ( 9716 PWs) bands (ev): -9.2978 -9.2978 -9.2978 -9.2978 -8.0462 -8.0462 -8.0462 -8.0462 1.0225 1.0225 1.0225 1.0225 2.1690 2.1690 2.1690 2.1690 2.9668 2.9668 2.9668 2.9668 3.8398 3.8398 3.8398 3.8398 4.3479 4.3479 4.3479 4.3479 5.7944 5.7944 5.7944 5.7944 14.0766 14.0766 14.0766 14.0766 14.9450 14.9450 14.9450 14.9450 15.4985 15.4985 15.4985 15.4985 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 0.3834 0.3834 0.3834 0.3834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1156-0.0000 ( 9708 PWs) bands (ev): -9.5928 -9.5928 -8.6626 -8.6626 -8.3880 -8.3880 -8.0634 -8.0634 0.9180 0.9180 0.9604 0.9604 1.4257 1.4257 2.4186 2.4186 2.9812 2.9812 3.3122 3.3122 3.6243 3.6243 3.9960 3.9960 4.7931 4.7931 5.0387 5.0387 5.3111 5.3111 6.1794 6.1794 13.7772 13.7772 14.1585 14.1585 14.2783 14.2783 14.4689 14.4689 14.7185 14.7185 15.7272 15.7273 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1156 0.1250 ( 9703 PWs) bands (ev): -9.4855 -9.4855 -8.8455 -8.8455 -8.3283 -8.3283 -8.0829 -8.0829 1.0257 1.0257 1.0375 1.0375 1.7749 1.7749 2.5057 2.5057 2.8395 2.8395 3.2041 3.2041 3.6037 3.6037 3.9666 3.9666 4.4801 4.4801 4.8287 4.8287 5.3290 5.3290 6.0904 6.0904 13.8499 13.8499 13.9042 13.9042 14.2592 14.2592 14.5758 14.5758 15.1483 15.1483 16.0987 16.0987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1156-0.2500 ( 9712 PWs) bands (ev): -9.1978 -9.1978 -9.1976 -9.1976 -8.1911 -8.1911 -8.1909 -8.1909 1.1468 1.1468 1.1581 1.1581 2.2828 2.2828 2.3238 2.3238 3.0144 3.0144 3.0200 3.0200 3.6887 3.6887 3.8456 3.8456 4.1737 4.1737 4.1996 4.1996 5.7352 5.7352 5.8359 5.8359 13.9283 13.9283 13.9460 13.9460 14.8411 14.8411 14.8479 14.8479 15.3492 15.3493 15.4471 15.4473 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2312-0.0000 ( 9711 PWs) bands (ev): -9.2716 -9.2716 -8.8186 -8.8186 -8.4819 -8.4819 -8.2526 -8.2526 0.7368 0.7368 0.9743 0.9743 1.9879 1.9879 2.5694 2.5694 3.2051 3.2051 3.3303 3.3303 3.6856 3.6856 4.0527 4.0527 4.5290 4.5290 5.2030 5.2030 5.3105 5.3105 5.5820 5.5820 13.6084 13.6084 13.8893 13.8893 14.1511 14.1511 14.3994 14.3994 14.5241 14.5241 15.1354 15.1354 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2312 0.1250 ( 9703 PWs) bands (ev): -9.1746 -9.1746 -8.7387 -8.7387 -8.6245 -8.6245 -8.3338 -8.3338 0.9826 0.9826 1.3207 1.3207 1.9108 1.9108 2.5465 2.5465 3.1701 3.1701 3.3433 3.3433 3.6149 3.6149 3.9393 3.9393 4.4058 4.4058 4.9211 4.9211 5.2272 5.2272 5.4479 5.4479 13.6772 13.6772 13.9323 13.9323 14.0102 14.0102 14.6479 14.6479 15.0355 15.0355 15.6064 15.6064 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 0.9880 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2312-0.2500 ( 9694 PWs) bands (ev): -8.9201 -8.9201 -8.9199 -8.9199 -8.5391 -8.5391 -8.5388 -8.5388 1.5190 1.5190 1.5489 1.5489 2.0306 2.0306 2.0975 2.0975 3.2400 3.2400 3.3857 3.3857 3.5915 3.5915 3.7543 3.7543 4.3353 4.3353 4.4467 4.4467 5.2163 5.2163 5.3340 5.3340 14.2016 14.2016 14.2074 14.2074 14.6680 14.6681 14.6883 14.6883 14.8552 14.8552 14.8993 14.8993 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 9704 PWs) bands (ev): -9.3771 -9.3771 -8.4979 -8.4979 -7.9103 -7.9103 -7.7153 -7.7153 0.8159 0.8159 1.0215 1.0215 1.4853 1.4853 1.6095 1.6095 2.2734 2.2734 2.7501 2.7501 2.8004 2.8004 3.0172 3.0172 4.8514 4.8514 4.9999 4.9999 5.2632 5.2632 6.6872 6.6872 11.9936 11.9936 13.4885 13.4885 13.7563 13.7563 13.7932 13.7932 14.8619 14.8619 15.5959 15.5959 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1250 ( 9704 PWs) bands (ev): -9.2745 -9.2745 -8.6676 -8.6676 -7.8665 -7.8665 -7.7146 -7.7146 0.9274 0.9274 1.0092 1.0092 1.4696 1.4696 1.5238 1.5238 2.4641 2.4641 2.5975 2.5975 2.9223 2.9223 3.3429 3.3429 4.4410 4.4410 4.9537 4.9537 5.3199 5.3199 6.4783 6.4783 12.1948 12.1948 13.2540 13.2540 13.3502 13.3502 13.5904 13.5904 15.3038 15.3038 15.9346 15.9346 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2500 ( 9704 PWs) bands (ev): -9.0003 -9.0003 -9.0003 -9.0003 -7.7727 -7.7727 -7.7727 -7.7727 1.1352 1.1352 1.1352 1.1352 1.2849 1.2849 1.2849 1.2849 2.6267 2.6267 2.6267 2.6267 3.4791 3.4791 3.4791 3.4791 4.1895 4.1895 4.1895 4.1895 5.9404 5.9404 5.9404 5.9404 12.7042 12.7042 12.7042 12.7042 13.7301 13.7301 13.7301 13.7301 14.5845 14.5845 14.5845 14.5845 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1156-0.0000 ( 9708 PWs) bands (ev): -9.2649 -9.2649 -8.4273 -8.4273 -8.0896 -8.0896 -7.7938 -7.7938 1.0463 1.0463 1.1681 1.1681 1.2318 1.2318 1.6063 1.6063 2.2344 2.2344 2.5978 2.5978 2.8231 2.8231 3.4823 3.4823 4.6936 4.6936 5.2392 5.2392 5.2668 5.2668 6.2627 6.2627 12.4704 12.4704 12.9781 12.9781 13.4172 13.4172 14.6027 14.6027 14.9567 14.9567 15.0306 15.0306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1156 0.1250 ( 9716 PWs) bands (ev): -9.1656 -9.1656 -8.5857 -8.5857 -8.0362 -8.0362 -7.8159 -7.8159 0.9571 0.9571 1.1799 1.1799 1.4612 1.4612 1.6084 1.6084 2.3374 2.3374 2.6238 2.6238 3.0570 3.0570 3.4141 3.4141 4.3705 4.3705 4.8531 4.8531 5.5107 5.5107 6.1877 6.1877 12.5608 12.5608 12.6969 12.6969 13.3276 13.3276 14.1931 14.1931 15.0034 15.0034 15.5498 15.5498 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1156-0.2500 ( 9704 PWs) bands (ev): -8.9018 -8.9018 -8.9016 -8.9016 -7.9140 -7.9140 -7.9138 -7.9138 1.0607 1.0607 1.0773 1.0773 1.5542 1.5542 1.5912 1.5912 2.5339 2.5339 2.6169 2.6169 3.5688 3.5688 3.6084 3.6084 3.9601 3.9601 4.0467 4.0467 5.8687 5.8687 5.9667 5.9667 12.6467 12.6467 12.6589 12.6589 14.0722 14.0722 14.0857 14.0857 14.3060 14.3060 14.3880 14.3880 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 0.4616 0.4616 0.2421 0.2421 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2312-0.0000 ( 9721 PWs) bands (ev): -8.9502 -8.9502 -8.5078 -8.5078 -8.2381 -8.2381 -7.9960 -7.9960 0.9820 0.9820 1.2162 1.2162 1.4667 1.4667 1.6784 1.6784 2.3146 2.3146 2.4462 2.4462 2.9303 2.9303 3.9279 3.9279 4.5943 4.5943 5.2992 5.2992 5.3586 5.3586 5.6165 5.6165 12.7031 12.7031 12.8462 12.8462 13.7459 13.7459 14.2203 14.2203 14.9648 14.9648 15.2321 15.2321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2312 0.1250 ( 9701 PWs) bands (ev): -8.8608 -8.8608 -8.4351 -8.4351 -8.3631 -8.3631 -8.0698 -8.0698 1.0199 1.0199 1.3249 1.3249 1.5632 1.5632 1.6868 1.6868 2.3925 2.3925 2.5722 2.5722 2.9472 2.9472 3.7805 3.7805 4.4881 4.4881 5.0116 5.0116 5.3654 5.3654 5.5457 5.5457 12.5645 12.5645 12.8392 12.8392 13.5376 13.5376 14.5060 14.5060 14.9528 14.9528 15.0459 15.0462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2312-0.2500 ( 9710 PWs) bands (ev): -8.6285 -8.6285 -8.6282 -8.6282 -8.2544 -8.2544 -8.2541 -8.2541 1.2414 1.2414 1.2750 1.2750 1.5543 1.5543 1.6210 1.6210 2.6751 2.6751 2.8208 2.8208 3.1908 3.1908 3.2847 3.2847 4.4885 4.4885 4.5479 4.5479 5.3673 5.3673 5.4733 5.4733 12.9908 12.9908 13.0042 13.0042 13.6076 13.6076 13.6532 13.6532 14.6351 14.6351 14.6503 14.6504 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 9654 PWs) bands (ev): -9.2217 -9.2217 -8.3998 -8.3998 -7.7768 -7.7768 -7.5917 -7.5917 0.6004 0.6004 0.9093 0.9093 1.2314 1.2314 1.5050 1.5050 2.0347 2.0347 2.5942 2.5942 2.7092 2.7092 2.9474 2.9474 4.8583 4.8583 5.1350 5.1350 5.1849 5.1849 6.6859 6.6859 11.5088 11.5088 13.1296 13.1296 13.2415 13.2415 13.3704 13.3704 15.3039 15.3039 15.4100 15.4100 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1250 ( 9690 PWs) bands (ev): -9.1241 -9.1241 -8.5545 -8.5545 -7.7364 -7.7364 -7.5945 -7.5945 0.5947 0.5947 1.0003 1.0003 1.0978 1.0978 1.4358 1.4358 2.1723 2.1723 2.5975 2.5975 2.7513 2.7513 3.3741 3.3741 4.4792 4.4792 4.9280 4.9280 5.4316 5.4316 6.4999 6.4999 11.7107 11.7107 12.8262 12.8262 12.9018 12.9018 13.2230 13.2230 14.8841 14.8841 16.0529 16.0529 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2500 ( 9684 PWs) bands (ev): -8.8646 -8.8646 -8.8646 -8.8646 -7.6498 -7.6498 -7.6498 -7.6498 0.7534 0.7534 0.7534 0.7534 1.2543 1.2543 1.2543 1.2543 2.3566 2.3566 2.3566 2.3566 3.5489 3.5489 3.5489 3.5489 4.2384 4.2384 4.2384 4.2384 6.0026 6.0026 6.0026 6.0026 12.2180 12.2180 12.2180 12.2180 13.2707 13.2707 13.2707 13.2707 14.1761 14.1761 14.1761 14.1761 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 0.0004 0.0004 0.0004 0.0004 k =-0.5000 0.1156 0.0000 ( 9692 PWs) bands (ev): -9.1108 -9.1108 -8.3275 -8.3275 -7.9526 -7.9526 -7.6736 -7.6736 0.7039 0.7039 1.0844 1.0844 1.1886 1.1886 1.4189 1.4189 2.0666 2.0666 2.3215 2.3215 2.6205 2.6205 3.5379 3.5379 4.6535 4.6535 5.1998 5.1998 5.3888 5.3888 6.2921 6.2921 11.9956 11.9956 12.5727 12.5727 12.9979 12.9979 14.2201 14.2201 15.2455 15.2456 15.4118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1156 0.1250 ( 9710 PWs) bands (ev): -9.0163 -9.0163 -8.4722 -8.4722 -7.9029 -7.9029 -7.6968 -7.6968 0.6361 0.6361 1.0358 1.0358 1.2936 1.2936 1.3904 1.3904 2.1845 2.1845 2.3767 2.3767 2.9665 2.9665 3.5162 3.5162 4.3719 4.3719 4.8780 4.8780 5.6054 5.6054 6.2225 6.2225 12.0836 12.0836 12.2653 12.2653 12.9348 12.9348 13.7932 13.7932 15.0173 15.0173 15.2603 15.2604 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1156-0.2500 ( 9712 PWs) bands (ev): -8.7668 -8.7668 -8.7666 -8.7666 -7.7893 -7.7893 -7.7891 -7.7891 0.7497 0.7497 0.7634 0.7634 1.3782 1.3782 1.4161 1.4161 2.3295 2.3295 2.4100 2.4100 3.6127 3.6127 3.6560 3.6560 4.0481 4.0481 4.1398 4.1398 5.9248 5.9248 6.0264 6.0264 12.1660 12.1660 12.1774 12.1774 13.6481 13.6481 13.6611 13.6611 13.8727 13.8727 13.9525 13.9525 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 0.9998 0.9998 k =-0.5000 0.2312 0.0000 ( 9740 PWs) bands (ev): -8.7998 -8.7998 -8.3637 -8.3637 -8.1333 -8.1333 -7.8835 -7.8835 0.9618 0.9618 1.0140 1.0140 1.2544 1.2544 1.3318 1.3318 2.0656 2.0656 2.2021 2.2021 2.8697 2.8697 3.9253 3.9253 4.6556 4.6556 5.2925 5.2925 5.4311 5.4311 5.6387 5.6387 12.3023 12.3023 12.4387 12.4387 13.2898 13.2898 14.3848 14.3848 15.3539 15.3539 15.3681 15.3682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2312 0.1250 ( 9724 PWs) bands (ev): -8.7151 -8.7151 -8.2951 -8.2951 -8.2483 -8.2483 -7.9529 -7.9529 0.8090 0.8090 1.1292 1.1292 1.2360 1.2360 1.3788 1.3788 2.2406 2.2406 2.4681 2.4681 2.8996 2.8996 3.7895 3.7895 4.5686 4.5686 5.0651 5.0651 5.4336 5.4336 5.5954 5.5954 12.1431 12.1431 12.4263 12.4263 13.0991 13.0991 14.3780 14.3780 14.8726 14.8727 14.9006 14.9006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2312-0.2500 ( 9728 PWs) bands (ev): -8.4959 -8.4959 -8.4956 -8.4956 -8.1256 -8.1256 -8.1253 -8.1253 0.9299 0.9299 0.9565 0.9565 1.2508 1.2508 1.2989 1.2989 2.6392 2.6392 2.7612 2.7612 3.2042 3.2042 3.2861 3.2861 4.5952 4.5952 4.6466 4.6466 5.4374 5.4374 5.5456 5.5456 12.5189 12.5189 12.5350 12.5350 13.1474 13.1474 13.1950 13.1950 14.4374 14.4374 14.4506 14.4506 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0701 ev ! total energy = -157.21262173 Ry Harris-Foulkes estimate = -157.21262173 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 15.88768566 Ry hartree contribution = 11.50563829 Ry xc contribution = -26.18420937 Ry ewald contribution = -158.42157233 Ry smearing contrib. (-TS) = -0.00016398 Ry convergence has been achieved in 6 iterations Writing output data file Cs.save init_run : 1.81s CPU 2.00s WALL ( 1 calls) electrons : 55.51s CPU 57.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.63s CPU 1.71s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 52.24s CPU 53.76s WALL ( 6 calls) sum_band : 3.19s CPU 3.23s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 7 calls) v_h : 0.01s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.02s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 585 calls) cegterg : 43.13s CPU 43.61s WALL ( 270 calls) Called by sum_band: Called by *egterg: h_psi : 29.89s CPU 30.23s WALL ( 1728 calls) g_psi : 0.13s CPU 0.10s WALL ( 1413 calls) cdiaghg : 9.35s CPU 9.40s WALL ( 1683 calls) cegterg:over : 1.96s CPU 1.94s WALL ( 1413 calls) cegterg:upda : 1.91s CPU 1.97s WALL ( 1413 calls) cegterg:last : 0.48s CPU 0.54s WALL ( 320 calls) cdiaghg:chol : 0.51s CPU 0.57s WALL ( 1683 calls) cdiaghg:inve : 0.32s CPU 0.30s WALL ( 1683 calls) cdiaghg:para : 0.62s CPU 0.60s WALL ( 3366 calls) Called by h_psi: h_psi:vloc : 22.00s CPU 22.33s WALL ( 1728 calls) h_psi:vnl : 7.75s CPU 7.79s WALL ( 1728 calls) add_vuspsi : 4.75s CPU 4.79s WALL ( 1728 calls) General routines calbec : 2.99s CPU 3.00s WALL ( 1728 calls) fft : 0.04s CPU 0.03s WALL ( 115 calls) fftw : 23.51s CPU 23.97s WALL ( 197012 calls) Parallel routines fft_scatter : 9.48s CPU 9.45s WALL ( 197127 calls) PWSCF : 1m 0.50s CPU 1m 4.36s WALL This run was terminated on: 17:28: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=