Program PWSCF v.7.0 starts on 16Dec2024 at 23:55:29 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version 0 MiB available memory on the printing compute node when the environment starts 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) = 4 Atomic positions and unit cell read from directory: ./GeSe_1x1_PBE.save/ Atomic positions from file used, from input discarded file Se.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1147 1147 327 142121 142121 22015 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 8.2770 a.u. unit-cell volume = 2264.1202 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 8.277000 celldm(2)= 0.000000 celldm(3)= 0.000000 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 0.874429 0.000000 ) a(3) = ( 0.000000 0.000000 4.566210 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.143603 0.000000 ) b(3) = ( 0.000000 0.000000 0.219000 ) PseudoPot. # 1 for Ge read from file: C:\Users\kozmo\.burai\.pseudopot/Ge.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: d3a377e8b4d95333890db72d0e6c18aa Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1207 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: C:\Users\kozmo\.burai\.pseudopot/Se.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: f4ae40315ef15ad64ae0f8d63a9b9220 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1211 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.63000 Ge( 1.00) Se 6.00 78.96000 Se( 1.00) 8 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) Cartesian axes site n. atom positions (alat units) 1 Ge tau( 1) = ( 0.0000000 0.0000000 2.2831050 ) 2 Se tau( 2) = ( 0.5000000 0.4372146 2.2831050 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.5000000 ) 2 Se tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 169 Gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0476501 0.0000000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0953003 0.0000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1429504 0.0000000), wk = 0.0069444 k( 5) = ( 0.0000000 0.1906005 0.0000000), wk = 0.0069444 k( 6) = ( 0.0000000 0.2382507 0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.2859008 0.0000000), wk = 0.0069444 k( 8) = ( 0.0000000 0.3335509 0.0000000), wk = 0.0069444 k( 9) = ( 0.0000000 0.3812010 0.0000000), wk = 0.0069444 k( 10) = ( 0.0000000 0.4288512 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.4765013 0.0000000), wk = 0.0069444 k( 12) = ( 0.0000000 0.5241514 0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5718016 0.0000000), wk = 0.0034722 k( 14) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0069444 k( 15) = ( 0.0416667 0.0476501 0.0000000), wk = 0.0138889 k( 16) = ( 0.0416667 0.0953003 0.0000000), wk = 0.0138889 k( 17) = ( 0.0416667 0.1429504 0.0000000), wk = 0.0138889 k( 18) = ( 0.0416667 0.1906005 0.0000000), wk = 0.0138889 k( 19) = ( 0.0416667 0.2382507 0.0000000), wk = 0.0138889 k( 20) = ( 0.0416667 0.2859008 0.0000000), wk = 0.0138889 k( 21) = ( 0.0416667 0.3335509 0.0000000), wk = 0.0138889 k( 22) = ( 0.0416667 0.3812010 0.0000000), wk = 0.0138889 k( 23) = ( 0.0416667 0.4288512 0.0000000), wk = 0.0138889 k( 24) = ( 0.0416667 0.4765013 0.0000000), wk = 0.0138889 k( 25) = ( 0.0416667 0.5241514 0.0000000), wk = 0.0138889 k( 26) = ( 0.0416667 -0.5718016 0.0000000), wk = 0.0069444 k( 27) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0069444 k( 28) = ( 0.0833333 0.0476501 0.0000000), wk = 0.0138889 k( 29) = ( 0.0833333 0.0953003 0.0000000), wk = 0.0138889 k( 30) = ( 0.0833333 0.1429504 0.0000000), wk = 0.0138889 k( 31) = ( 0.0833333 0.1906005 0.0000000), wk = 0.0138889 k( 32) = ( 0.0833333 0.2382507 0.0000000), wk = 0.0138889 k( 33) = ( 0.0833333 0.2859008 0.0000000), wk = 0.0138889 k( 34) = ( 0.0833333 0.3335509 0.0000000), wk = 0.0138889 k( 35) = ( 0.0833333 0.3812010 0.0000000), wk = 0.0138889 k( 36) = ( 0.0833333 0.4288512 0.0000000), wk = 0.0138889 k( 37) = ( 0.0833333 0.4765013 0.0000000), wk = 0.0138889 k( 38) = ( 0.0833333 0.5241514 0.0000000), wk = 0.0138889 k( 39) = ( 0.0833333 -0.5718016 0.0000000), wk = 0.0069444 k( 40) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0069444 k( 41) = ( 0.1250000 0.0476501 0.0000000), wk = 0.0138889 k( 42) = ( 0.1250000 0.0953003 0.0000000), wk = 0.0138889 k( 43) = ( 0.1250000 0.1429504 0.0000000), wk = 0.0138889 k( 44) = ( 0.1250000 0.1906005 0.0000000), wk = 0.0138889 k( 45) = ( 0.1250000 0.2382507 0.0000000), wk = 0.0138889 k( 46) = ( 0.1250000 0.2859008 0.0000000), wk = 0.0138889 k( 47) = ( 0.1250000 0.3335509 0.0000000), wk = 0.0138889 k( 48) = ( 0.1250000 0.3812010 0.0000000), wk = 0.0138889 k( 49) = ( 0.1250000 0.4288512 0.0000000), wk = 0.0138889 k( 50) = ( 0.1250000 0.4765013 0.0000000), wk = 0.0138889 k( 51) = ( 0.1250000 0.5241514 0.0000000), wk = 0.0138889 k( 52) = ( 0.1250000 -0.5718016 0.0000000), wk = 0.0069444 k( 53) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0069444 k( 54) = ( 0.1666667 0.0476501 0.0000000), wk = 0.0138889 k( 55) = ( 0.1666667 0.0953003 0.0000000), wk = 0.0138889 k( 56) = ( 0.1666667 0.1429504 0.0000000), wk = 0.0138889 k( 57) = ( 0.1666667 0.1906005 0.0000000), wk = 0.0138889 k( 58) = ( 0.1666667 0.2382507 0.0000000), wk = 0.0138889 k( 59) = ( 0.1666667 0.2859008 0.0000000), wk = 0.0138889 k( 60) = ( 0.1666667 0.3335509 0.0000000), wk = 0.0138889 k( 61) = ( 0.1666667 0.3812010 0.0000000), wk = 0.0138889 k( 62) = ( 0.1666667 0.4288512 0.0000000), wk = 0.0138889 k( 63) = ( 0.1666667 0.4765013 0.0000000), wk = 0.0138889 k( 64) = ( 0.1666667 0.5241514 0.0000000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.5718016 0.0000000), wk = 0.0069444 k( 66) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0069444 k( 67) = ( 0.2083333 0.0476501 0.0000000), wk = 0.0138889 k( 68) = ( 0.2083333 0.0953003 0.0000000), wk = 0.0138889 k( 69) = ( 0.2083333 0.1429504 0.0000000), wk = 0.0138889 k( 70) = ( 0.2083333 0.1906005 0.0000000), wk = 0.0138889 k( 71) = ( 0.2083333 0.2382507 0.0000000), wk = 0.0138889 k( 72) = ( 0.2083333 0.2859008 0.0000000), wk = 0.0138889 k( 73) = ( 0.2083333 0.3335509 0.0000000), wk = 0.0138889 k( 74) = ( 0.2083333 0.3812010 0.0000000), wk = 0.0138889 k( 75) = ( 0.2083333 0.4288512 0.0000000), wk = 0.0138889 k( 76) = ( 0.2083333 0.4765013 0.0000000), wk = 0.0138889 k( 77) = ( 0.2083333 0.5241514 0.0000000), wk = 0.0138889 k( 78) = ( 0.2083333 -0.5718016 0.0000000), wk = 0.0069444 k( 79) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0069444 k( 80) = ( 0.2500000 0.0476501 0.0000000), wk = 0.0138889 k( 81) = ( 0.2500000 0.0953003 0.0000000), wk = 0.0138889 k( 82) = ( 0.2500000 0.1429504 0.0000000), wk = 0.0138889 k( 83) = ( 0.2500000 0.1906005 0.0000000), wk = 0.0138889 k( 84) = ( 0.2500000 0.2382507 0.0000000), wk = 0.0138889 k( 85) = ( 0.2500000 0.2859008 0.0000000), wk = 0.0138889 k( 86) = ( 0.2500000 0.3335509 0.0000000), wk = 0.0138889 k( 87) = ( 0.2500000 0.3812010 0.0000000), wk = 0.0138889 k( 88) = ( 0.2500000 0.4288512 0.0000000), wk = 0.0138889 k( 89) = ( 0.2500000 0.4765013 0.0000000), wk = 0.0138889 k( 90) = ( 0.2500000 0.5241514 0.0000000), wk = 0.0138889 k( 91) = ( 0.2500000 -0.5718016 0.0000000), wk = 0.0069444 k( 92) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0069444 k( 93) = ( 0.2916667 0.0476501 0.0000000), wk = 0.0138889 k( 94) = ( 0.2916667 0.0953003 0.0000000), wk = 0.0138889 k( 95) = ( 0.2916667 0.1429504 0.0000000), wk = 0.0138889 k( 96) = ( 0.2916667 0.1906005 0.0000000), wk = 0.0138889 k( 97) = ( 0.2916667 0.2382507 0.0000000), wk = 0.0138889 k( 98) = ( 0.2916667 0.2859008 0.0000000), wk = 0.0138889 k( 99) = ( 0.2916667 0.3335509 0.0000000), wk = 0.0138889 k( 100) = ( 0.2916667 0.3812010 0.0000000), wk = 0.0138889 k( 101) = ( 0.2916667 0.4288512 0.0000000), wk = 0.0138889 k( 102) = ( 0.2916667 0.4765013 0.0000000), wk = 0.0138889 k( 103) = ( 0.2916667 0.5241514 0.0000000), wk = 0.0138889 k( 104) = ( 0.2916667 -0.5718016 0.0000000), wk = 0.0069444 k( 105) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0069444 k( 106) = ( 0.3333333 0.0476501 0.0000000), wk = 0.0138889 k( 107) = ( 0.3333333 0.0953003 0.0000000), wk = 0.0138889 k( 108) = ( 0.3333333 0.1429504 0.0000000), wk = 0.0138889 k( 109) = ( 0.3333333 0.1906005 0.0000000), wk = 0.0138889 k( 110) = ( 0.3333333 0.2382507 0.0000000), wk = 0.0138889 k( 111) = ( 0.3333333 0.2859008 0.0000000), wk = 0.0138889 k( 112) = ( 0.3333333 0.3335509 0.0000000), wk = 0.0138889 k( 113) = ( 0.3333333 0.3812010 0.0000000), wk = 0.0138889 k( 114) = ( 0.3333333 0.4288512 0.0000000), wk = 0.0138889 k( 115) = ( 0.3333333 0.4765013 0.0000000), wk = 0.0138889 k( 116) = ( 0.3333333 0.5241514 0.0000000), wk = 0.0138889 k( 117) = ( 0.3333333 -0.5718016 0.0000000), wk = 0.0069444 k( 118) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0069444 k( 119) = ( 0.3750000 0.0476501 0.0000000), wk = 0.0138889 k( 120) = ( 0.3750000 0.0953003 0.0000000), wk = 0.0138889 k( 121) = ( 0.3750000 0.1429504 0.0000000), wk = 0.0138889 k( 122) = ( 0.3750000 0.1906005 0.0000000), wk = 0.0138889 k( 123) = ( 0.3750000 0.2382507 0.0000000), wk = 0.0138889 k( 124) = ( 0.3750000 0.2859008 0.0000000), wk = 0.0138889 k( 125) = ( 0.3750000 0.3335509 0.0000000), wk = 0.0138889 k( 126) = ( 0.3750000 0.3812010 0.0000000), wk = 0.0138889 k( 127) = ( 0.3750000 0.4288512 0.0000000), wk = 0.0138889 k( 128) = ( 0.3750000 0.4765013 0.0000000), wk = 0.0138889 k( 129) = ( 0.3750000 0.5241514 0.0000000), wk = 0.0138889 k( 130) = ( 0.3750000 -0.5718016 0.0000000), wk = 0.0069444 k( 131) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0069444 k( 132) = ( 0.4166667 0.0476501 0.0000000), wk = 0.0138889 k( 133) = ( 0.4166667 0.0953003 0.0000000), wk = 0.0138889 k( 134) = ( 0.4166667 0.1429504 0.0000000), wk = 0.0138889 k( 135) = ( 0.4166667 0.1906005 0.0000000), wk = 0.0138889 k( 136) = ( 0.4166667 0.2382507 0.0000000), wk = 0.0138889 k( 137) = ( 0.4166667 0.2859008 0.0000000), wk = 0.0138889 k( 138) = ( 0.4166667 0.3335509 0.0000000), wk = 0.0138889 k( 139) = ( 0.4166667 0.3812010 0.0000000), wk = 0.0138889 k( 140) = ( 0.4166667 0.4288512 0.0000000), wk = 0.0138889 k( 141) = ( 0.4166667 0.4765013 0.0000000), wk = 0.0138889 k( 142) = ( 0.4166667 0.5241514 0.0000000), wk = 0.0138889 k( 143) = ( 0.4166667 -0.5718016 0.0000000), wk = 0.0069444 k( 144) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0069444 k( 145) = ( 0.4583333 0.0476501 0.0000000), wk = 0.0138889 k( 146) = ( 0.4583333 0.0953003 0.0000000), wk = 0.0138889 k( 147) = ( 0.4583333 0.1429504 0.0000000), wk = 0.0138889 k( 148) = ( 0.4583333 0.1906005 0.0000000), wk = 0.0138889 k( 149) = ( 0.4583333 0.2382507 0.0000000), wk = 0.0138889 k( 150) = ( 0.4583333 0.2859008 0.0000000), wk = 0.0138889 k( 151) = ( 0.4583333 0.3335509 0.0000000), wk = 0.0138889 k( 152) = ( 0.4583333 0.3812010 0.0000000), wk = 0.0138889 k( 153) = ( 0.4583333 0.4288512 0.0000000), wk = 0.0138889 k( 154) = ( 0.4583333 0.4765013 0.0000000), wk = 0.0138889 k( 155) = ( 0.4583333 0.5241514 0.0000000), wk = 0.0138889 k( 156) = ( 0.4583333 -0.5718016 0.0000000), wk = 0.0069444 k( 157) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0034722 k( 158) = ( -0.5000000 0.0476501 0.0000000), wk = 0.0069444 k( 159) = ( -0.5000000 0.0953003 0.0000000), wk = 0.0069444 k( 160) = ( -0.5000000 0.1429504 0.0000000), wk = 0.0069444 k( 161) = ( -0.5000000 0.1906005 0.0000000), wk = 0.0069444 k( 162) = ( -0.5000000 0.2382507 0.0000000), wk = 0.0069444 k( 163) = ( -0.5000000 0.2859008 0.0000000), wk = 0.0069444 k( 164) = ( -0.5000000 0.3335509 0.0000000), wk = 0.0069444 k( 165) = ( -0.5000000 0.3812010 0.0000000), wk = 0.0069444 k( 166) = ( -0.5000000 0.4288512 0.0000000), wk = 0.0069444 k( 167) = ( -0.5000000 0.4765013 0.0000000), wk = 0.0069444 k( 168) = ( -0.5000000 0.5241514 0.0000000), wk = 0.0069444 k( 169) = ( -0.5000000 -0.5718016 0.0000000), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0069444 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 6) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0069444 k( 8) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0069444 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0069444 k( 12) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0034722 k( 14) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0069444 k( 15) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0138889 k( 16) = ( 0.0416667 0.0833333 0.0000000), wk = 0.0138889 k( 17) = ( 0.0416667 0.1250000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0416667 0.1666667 0.0000000), wk = 0.0138889 k( 19) = ( 0.0416667 0.2083333 0.0000000), wk = 0.0138889 k( 20) = ( 0.0416667 0.2500000 0.0000000), wk = 0.0138889 k( 21) = ( 0.0416667 0.2916667 0.0000000), wk = 0.0138889 k( 22) = ( 0.0416667 0.3333333 0.0000000), wk = 0.0138889 k( 23) = ( 0.0416667 0.3750000 0.0000000), wk = 0.0138889 k( 24) = ( 0.0416667 0.4166667 0.0000000), wk = 0.0138889 k( 25) = ( 0.0416667 0.4583333 0.0000000), wk = 0.0138889 k( 26) = ( 0.0416667 -0.5000000 0.0000000), wk = 0.0069444 k( 27) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0069444 k( 28) = ( 0.0833333 0.0416667 0.0000000), wk = 0.0138889 k( 29) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0138889 k( 30) = ( 0.0833333 0.1250000 0.0000000), wk = 0.0138889 k( 31) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0138889 k( 32) = ( 0.0833333 0.2083333 0.0000000), wk = 0.0138889 k( 33) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0138889 k( 34) = ( 0.0833333 0.2916667 0.0000000), wk = 0.0138889 k( 35) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0138889 k( 36) = ( 0.0833333 0.3750000 0.0000000), wk = 0.0138889 k( 37) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0138889 k( 38) = ( 0.0833333 0.4583333 0.0000000), wk = 0.0138889 k( 39) = ( 0.0833333 -0.5000000 0.0000000), wk = 0.0069444 k( 40) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0069444 k( 41) = ( 0.1250000 0.0416667 0.0000000), wk = 0.0138889 k( 42) = ( 0.1250000 0.0833333 0.0000000), wk = 0.0138889 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0138889 k( 44) = ( 0.1250000 0.1666667 0.0000000), wk = 0.0138889 k( 45) = ( 0.1250000 0.2083333 0.0000000), wk = 0.0138889 k( 46) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0138889 k( 47) = ( 0.1250000 0.2916667 0.0000000), wk = 0.0138889 k( 48) = ( 0.1250000 0.3333333 0.0000000), wk = 0.0138889 k( 49) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0138889 k( 50) = ( 0.1250000 0.4166667 0.0000000), wk = 0.0138889 k( 51) = ( 0.1250000 0.4583333 0.0000000), wk = 0.0138889 k( 52) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0069444 k( 53) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0069444 k( 54) = ( 0.1666667 0.0416667 0.0000000), wk = 0.0138889 k( 55) = ( 0.1666667 0.0833333 0.0000000), wk = 0.0138889 k( 56) = ( 0.1666667 0.1250000 0.0000000), wk = 0.0138889 k( 57) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 58) = ( 0.1666667 0.2083333 0.0000000), wk = 0.0138889 k( 59) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0138889 k( 60) = ( 0.1666667 0.2916667 0.0000000), wk = 0.0138889 k( 61) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 62) = ( 0.1666667 0.3750000 0.0000000), wk = 0.0138889 k( 63) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0138889 k( 64) = ( 0.1666667 0.4583333 0.0000000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0069444 k( 66) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0069444 k( 67) = ( 0.2083333 0.0416667 0.0000000), wk = 0.0138889 k( 68) = ( 0.2083333 0.0833333 0.0000000), wk = 0.0138889 k( 69) = ( 0.2083333 0.1250000 0.0000000), wk = 0.0138889 k( 70) = ( 0.2083333 0.1666667 0.0000000), wk = 0.0138889 k( 71) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0138889 k( 72) = ( 0.2083333 0.2500000 0.0000000), wk = 0.0138889 k( 73) = ( 0.2083333 0.2916667 0.0000000), wk = 0.0138889 k( 74) = ( 0.2083333 0.3333333 0.0000000), wk = 0.0138889 k( 75) = ( 0.2083333 0.3750000 0.0000000), wk = 0.0138889 k( 76) = ( 0.2083333 0.4166667 0.0000000), wk = 0.0138889 k( 77) = ( 0.2083333 0.4583333 0.0000000), wk = 0.0138889 k( 78) = ( 0.2083333 -0.5000000 0.0000000), wk = 0.0069444 k( 79) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0069444 k( 80) = ( 0.2500000 0.0416667 0.0000000), wk = 0.0138889 k( 81) = ( 0.2500000 0.0833333 0.0000000), wk = 0.0138889 k( 82) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0138889 k( 83) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0138889 k( 84) = ( 0.2500000 0.2083333 0.0000000), wk = 0.0138889 k( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0138889 k( 86) = ( 0.2500000 0.2916667 0.0000000), wk = 0.0138889 k( 87) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0138889 k( 88) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0138889 k( 89) = ( 0.2500000 0.4166667 0.0000000), wk = 0.0138889 k( 90) = ( 0.2500000 0.4583333 0.0000000), wk = 0.0138889 k( 91) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0069444 k( 92) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0069444 k( 93) = ( 0.2916667 0.0416667 0.0000000), wk = 0.0138889 k( 94) = ( 0.2916667 0.0833333 0.0000000), wk = 0.0138889 k( 95) = ( 0.2916667 0.1250000 0.0000000), wk = 0.0138889 k( 96) = ( 0.2916667 0.1666667 0.0000000), wk = 0.0138889 k( 97) = ( 0.2916667 0.2083333 0.0000000), wk = 0.0138889 k( 98) = ( 0.2916667 0.2500000 0.0000000), wk = 0.0138889 k( 99) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0138889 k( 100) = ( 0.2916667 0.3333333 0.0000000), wk = 0.0138889 k( 101) = ( 0.2916667 0.3750000 0.0000000), wk = 0.0138889 k( 102) = ( 0.2916667 0.4166667 0.0000000), wk = 0.0138889 k( 103) = ( 0.2916667 0.4583333 0.0000000), wk = 0.0138889 k( 104) = ( 0.2916667 -0.5000000 0.0000000), wk = 0.0069444 k( 105) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0069444 k( 106) = ( 0.3333333 0.0416667 0.0000000), wk = 0.0138889 k( 107) = ( 0.3333333 0.0833333 0.0000000), wk = 0.0138889 k( 108) = ( 0.3333333 0.1250000 0.0000000), wk = 0.0138889 k( 109) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 110) = ( 0.3333333 0.2083333 0.0000000), wk = 0.0138889 k( 111) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0138889 k( 112) = ( 0.3333333 0.2916667 0.0000000), wk = 0.0138889 k( 113) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 114) = ( 0.3333333 0.3750000 0.0000000), wk = 0.0138889 k( 115) = ( 0.3333333 0.4166667 0.0000000), wk = 0.0138889 k( 116) = ( 0.3333333 0.4583333 0.0000000), wk = 0.0138889 k( 117) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0069444 k( 118) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0069444 k( 119) = ( 0.3750000 0.0416667 0.0000000), wk = 0.0138889 k( 120) = ( 0.3750000 0.0833333 0.0000000), wk = 0.0138889 k( 121) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0138889 k( 122) = ( 0.3750000 0.1666667 0.0000000), wk = 0.0138889 k( 123) = ( 0.3750000 0.2083333 0.0000000), wk = 0.0138889 k( 124) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0138889 k( 125) = ( 0.3750000 0.2916667 0.0000000), wk = 0.0138889 k( 126) = ( 0.3750000 0.3333333 0.0000000), wk = 0.0138889 k( 127) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0138889 k( 128) = ( 0.3750000 0.4166667 0.0000000), wk = 0.0138889 k( 129) = ( 0.3750000 0.4583333 0.0000000), wk = 0.0138889 k( 130) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0069444 k( 131) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0069444 k( 132) = ( 0.4166667 0.0416667 0.0000000), wk = 0.0138889 k( 133) = ( 0.4166667 0.0833333 0.0000000), wk = 0.0138889 k( 134) = ( 0.4166667 0.1250000 0.0000000), wk = 0.0138889 k( 135) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0138889 k( 136) = ( 0.4166667 0.2083333 0.0000000), wk = 0.0138889 k( 137) = ( 0.4166667 0.2500000 0.0000000), wk = 0.0138889 k( 138) = ( 0.4166667 0.2916667 0.0000000), wk = 0.0138889 k( 139) = ( 0.4166667 0.3333333 0.0000000), wk = 0.0138889 k( 140) = ( 0.4166667 0.3750000 0.0000000), wk = 0.0138889 k( 141) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0138889 k( 142) = ( 0.4166667 0.4583333 0.0000000), wk = 0.0138889 k( 143) = ( 0.4166667 -0.5000000 0.0000000), wk = 0.0069444 k( 144) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0069444 k( 145) = ( 0.4583333 0.0416667 0.0000000), wk = 0.0138889 k( 146) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0138889 k( 147) = ( 0.4583333 0.1250000 0.0000000), wk = 0.0138889 k( 148) = ( 0.4583333 0.1666667 0.0000000), wk = 0.0138889 k( 149) = ( 0.4583333 0.2083333 0.0000000), wk = 0.0138889 k( 150) = ( 0.4583333 0.2500000 0.0000000), wk = 0.0138889 k( 151) = ( 0.4583333 0.2916667 0.0000000), wk = 0.0138889 k( 152) = ( 0.4583333 0.3333333 0.0000000), wk = 0.0138889 k( 153) = ( 0.4583333 0.3750000 0.0000000), wk = 0.0138889 k( 154) = ( 0.4583333 0.4166667 0.0000000), wk = 0.0138889 k( 155) = ( 0.4583333 0.4583333 0.0000000), wk = 0.0138889 k( 156) = ( 0.4583333 -0.5000000 0.0000000), wk = 0.0069444 k( 157) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0034722 k( 158) = ( -0.5000000 0.0416667 0.0000000), wk = 0.0069444 k( 159) = ( -0.5000000 0.0833333 0.0000000), wk = 0.0069444 k( 160) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0069444 k( 161) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0069444 k( 162) = ( -0.5000000 0.2083333 0.0000000), wk = 0.0069444 k( 163) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0069444 k( 164) = ( -0.5000000 0.2916667 0.0000000), wk = 0.0069444 k( 165) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0069444 k( 166) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0069444 k( 167) = ( -0.5000000 0.4166667 0.0000000), wk = 0.0069444 k( 168) = ( -0.5000000 0.4583333 0.0000000), wk = 0.0069444 k( 169) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 Dense grid: 142121 G-vectors FFT dimensions: ( 45, 36, 192) Dynamical RAM for wfc: 2.44 MB Dynamical RAM for wfc (w. buffer): 2.44 MB Dynamical RAM for str. fact: 4.34 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 4.34 MB Dynamical RAM for qrad: 0.71 MB Dynamical RAM for rho,v,vnew: 13.62 MB Dynamical RAM for G-vectors: 9.22 MB Dynamical RAM for h,s,v(r/c): 0.01 MB Dynamical RAM for : 0.00 MB Dynamical RAM for psi: 4.88 MB Dynamical RAM for hpsi: 4.88 MB Dynamical RAM for spsi: 4.88 MB Dynamical RAM for wfcinit/wfcrot: 4.88 MB Dynamical RAM for addusdens: 95.42 MB Estimated static dynamical RAM per process > 53.04 MB Estimated max dynamical RAM per process > 148.46 MB The potential is recalculated from file : ./GeSe_1x1_PBE.save/charge-density negative rho (up, down): 2.432E-04 0.000E+00 Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 of 169 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 of 169 total cpu time spent up to now is 4.5 secs Computing kpt #: 3 of 169 total cpu time spent up to now is 6.1 secs Computing kpt #: 4 of 169 total cpu time spent up to now is 7.1 secs Computing kpt #: 5 of 169 total cpu time spent up to now is 8.1 secs Computing kpt #: 6 of 169 total cpu time spent up to now is 8.9 secs Computing kpt #: 7 of 169 total cpu time spent up to now is 9.8 secs Computing kpt #: 8 of 169 total cpu time spent up to now is 10.7 secs Computing kpt #: 9 of 169 total cpu time spent up to now is 11.4 secs Computing kpt #: 10 of 169 total cpu time spent up to now is 12.1 secs Computing kpt #: 11 of 169 total cpu time spent up to now is 13.0 secs Computing kpt #: 12 of 169 total cpu time spent up to now is 13.9 secs Computing kpt #: 13 of 169 total cpu time spent up to now is 15.3 secs Computing kpt #: 14 of 169 total cpu time spent up to now is 16.3 secs Computing kpt #: 15 of 169 total cpu time spent up to now is 17.8 secs Computing kpt #: 16 of 169 total cpu time spent up to now is 19.5 secs Computing kpt #: 17 of 169 total cpu time spent up to now is 20.6 secs Computing kpt #: 18 of 169 total cpu time spent up to now is 21.6 secs Computing kpt #: 19 of 169 total cpu time spent up to now is 22.5 secs Computing kpt #: 20 of 169 total cpu time spent up to now is 23.4 secs Computing kpt #: 21 of 169 total cpu time spent up to now is 24.3 secs Computing kpt #: 22 of 169 total cpu time spent up to now is 25.1 secs Computing kpt #: 23 of 169 total cpu time spent up to now is 25.8 secs Computing kpt #: 24 of 169 total cpu time spent up to now is 26.7 secs Computing kpt #: 25 of 169 total cpu time spent up to now is 27.6 secs Computing kpt #: 26 of 169 total cpu time spent up to now is 28.6 secs Computing kpt #: 27 of 169 total cpu time spent up to now is 29.9 secs Computing kpt #: 28 of 169 total cpu time spent up to now is 31.3 secs Computing kpt #: 29 of 169 total cpu time spent up to now is 32.7 secs Computing kpt #: 30 of 169 total cpu time spent up to now is 33.7 secs Computing kpt #: 31 of 169 total cpu time spent up to now is 34.7 secs Computing kpt #: 32 of 169 total cpu time spent up to now is 35.7 secs Computing kpt #: 33 of 169 total cpu time spent up to now is 36.6 secs Computing kpt #: 34 of 169 total cpu time spent up to now is 37.4 secs Computing kpt #: 35 of 169 total cpu time spent up to now is 38.2 secs Computing kpt #: 36 of 169 total cpu time spent up to now is 38.9 secs Computing kpt #: 37 of 169 total cpu time spent up to now is 39.7 secs Computing kpt #: 38 of 169 total cpu time spent up to now is 40.6 secs Computing kpt #: 39 of 169 total cpu time spent up to now is 41.6 secs Computing kpt #: 40 of 169 total cpu time spent up to now is 42.9 secs Computing kpt #: 41 of 169 total cpu time spent up to now is 44.6 secs Computing kpt #: 42 of 169 total cpu time spent up to now is 46.1 secs Computing kpt #: 43 of 169 total cpu time spent up to now is 47.2 secs Computing kpt #: 44 of 169 total cpu time spent up to now is 48.3 secs Computing kpt #: 45 of 169 total cpu time spent up to now is 49.3 secs Computing kpt #: 46 of 169 total cpu time spent up to now is 50.2 secs Computing kpt #: 47 of 169 total cpu time spent up to now is 51.2 secs Computing kpt #: 48 of 169 total cpu time spent up to now is 52.0 secs Computing kpt #: 49 of 169 total cpu time spent up to now is 52.9 secs Computing kpt #: 50 of 169 total cpu time spent up to now is 53.8 secs Computing kpt #: 51 of 169 total cpu time spent up to now is 54.7 secs Computing kpt #: 52 of 169 total cpu time spent up to now is 56.2 secs Computing kpt #: 53 of 169 total cpu time spent up to now is 57.1 secs Computing kpt #: 54 of 169 total cpu time spent up to now is 58.2 secs Computing kpt #: 55 of 169 total cpu time spent up to now is 59.2 secs Computing kpt #: 56 of 169 total cpu time spent up to now is 60.3 secs Computing kpt #: 57 of 169 total cpu time spent up to now is 61.2 secs Computing kpt #: 58 of 169 total cpu time spent up to now is 62.2 secs Computing kpt #: 59 of 169 total cpu time spent up to now is 63.1 secs Computing kpt #: 60 of 169 total cpu time spent up to now is 64.0 secs Computing kpt #: 61 of 169 total cpu time spent up to now is 64.8 secs Computing kpt #: 62 of 169 total cpu time spent up to now is 65.7 secs Computing kpt #: 63 of 169 total cpu time spent up to now is 66.6 secs Computing kpt #: 64 of 169 total cpu time spent up to now is 67.5 secs Computing kpt #: 65 of 169 total cpu time spent up to now is 68.6 secs Computing kpt #: 66 of 169 total cpu time spent up to now is 69.6 secs Computing kpt #: 67 of 169 total cpu time spent up to now is 70.5 secs Computing kpt #: 68 of 169 total cpu time spent up to now is 71.5 secs Computing kpt #: 69 of 169 total cpu time spent up to now is 72.5 secs Computing kpt #: 70 of 169 total cpu time spent up to now is 73.5 secs Computing kpt #: 71 of 169 total cpu time spent up to now is 74.5 secs Computing kpt #: 72 of 169 total cpu time spent up to now is 75.4 secs Computing kpt #: 73 of 169 total cpu time spent up to now is 76.3 secs Computing kpt #: 74 of 169 total cpu time spent up to now is 77.2 secs Computing kpt #: 75 of 169 total cpu time spent up to now is 78.1 secs Computing kpt #: 76 of 169 total cpu time spent up to now is 78.9 secs Computing kpt #: 77 of 169 total cpu time spent up to now is 79.9 secs Computing kpt #: 78 of 169 total cpu time spent up to now is 81.0 secs Computing kpt #: 79 of 169 total cpu time spent up to now is 81.9 secs Computing kpt #: 80 of 169 total cpu time spent up to now is 82.8 secs Computing kpt #: 81 of 169 total cpu time spent up to now is 83.7 secs Computing kpt #: 82 of 169 total cpu time spent up to now is 84.7 secs Computing kpt #: 83 of 169 total cpu time spent up to now is 85.7 secs Computing kpt #: 84 of 169 total cpu time spent up to now is 86.6 secs Computing kpt #: 85 of 169 total cpu time spent up to now is 87.5 secs Computing kpt #: 86 of 169 total cpu time spent up to now is 88.5 secs Computing kpt #: 87 of 169 total cpu time spent up to now is 89.3 secs Computing kpt #: 88 of 169 total cpu time spent up to now is 90.2 secs Computing kpt #: 89 of 169 total cpu time spent up to now is 91.0 secs Computing kpt #: 90 of 169 total cpu time spent up to now is 92.2 secs Computing kpt #: 91 of 169 total cpu time spent up to now is 93.2 secs Computing kpt #: 92 of 169 total cpu time spent up to now is 94.0 secs Computing kpt #: 93 of 169 total cpu time spent up to now is 94.9 secs Computing kpt #: 94 of 169 total cpu time spent up to now is 95.8 secs Computing kpt #: 95 of 169 total cpu time spent up to now is 96.8 secs Computing kpt #: 96 of 169 total cpu time spent up to now is 97.7 secs Computing kpt #: 97 of 169 total cpu time spent up to now is 98.7 secs Computing kpt #: 98 of 169 total cpu time spent up to now is 99.6 secs Computing kpt #: 99 of 169 total cpu time spent up to now is 100.5 secs Computing kpt #: 100 of 169 total cpu time spent up to now is 101.4 secs Computing kpt #: 101 of 169 total cpu time spent up to now is 102.3 secs Computing kpt #: 102 of 169 total cpu time spent up to now is 103.2 secs Computing kpt #: 103 of 169 total cpu time spent up to now is 104.2 secs Computing kpt #: 104 of 169 total cpu time spent up to now is 105.1 secs Computing kpt #: 105 of 169 total cpu time spent up to now is 106.0 secs Computing kpt #: 106 of 169 total cpu time spent up to now is 106.9 secs Computing kpt #: 107 of 169 total cpu time spent up to now is 107.8 secs Computing kpt #: 108 of 169 total cpu time spent up to now is 108.7 secs Computing kpt #: 109 of 169 total cpu time spent up to now is 109.7 secs Computing kpt #: 110 of 169 total cpu time spent up to now is 110.7 secs Computing kpt #: 111 of 169 total cpu time spent up to now is 111.6 secs Computing kpt #: 112 of 169 total cpu time spent up to now is 112.5 secs Computing kpt #: 113 of 169 total cpu time spent up to now is 113.4 secs Computing kpt #: 114 of 169 total cpu time spent up to now is 114.5 secs Computing kpt #: 115 of 169 total cpu time spent up to now is 115.7 secs Computing kpt #: 116 of 169 total cpu time spent up to now is 116.6 secs Computing kpt #: 117 of 169 total cpu time spent up to now is 117.6 secs Computing kpt #: 118 of 169 total cpu time spent up to now is 118.5 secs Computing kpt #: 119 of 169 total cpu time spent up to now is 119.3 secs Computing kpt #: 120 of 169 total cpu time spent up to now is 120.2 secs Computing kpt #: 121 of 169 total cpu time spent up to now is 121.0 secs Computing kpt #: 122 of 169 total cpu time spent up to now is 121.9 secs Computing kpt #: 123 of 169 total cpu time spent up to now is 122.8 secs Computing kpt #: 124 of 169 total cpu time spent up to now is 123.7 secs Computing kpt #: 125 of 169 total cpu time spent up to now is 124.6 secs Computing kpt #: 126 of 169 total cpu time spent up to now is 125.5 secs Computing kpt #: 127 of 169 total cpu time spent up to now is 126.5 secs Computing kpt #: 128 of 169 total cpu time spent up to now is 127.5 secs Computing kpt #: 129 of 169 total cpu time spent up to now is 128.5 secs Computing kpt #: 130 of 169 total cpu time spent up to now is 129.5 secs Computing kpt #: 131 of 169 total cpu time spent up to now is 130.3 secs Computing kpt #: 132 of 169 total cpu time spent up to now is 131.2 secs Computing kpt #: 133 of 169 total cpu time spent up to now is 132.0 secs Computing kpt #: 134 of 169 total cpu time spent up to now is 132.9 secs Computing kpt #: 135 of 169 total cpu time spent up to now is 133.8 secs Computing kpt #: 136 of 169 total cpu time spent up to now is 134.7 secs Computing kpt #: 137 of 169 total cpu time spent up to now is 135.6 secs Computing kpt #: 138 of 169 total cpu time spent up to now is 136.5 secs Computing kpt #: 139 of 169 total cpu time spent up to now is 137.6 secs Computing kpt #: 140 of 169 total cpu time spent up to now is 138.6 secs Computing kpt #: 141 of 169 total cpu time spent up to now is 139.5 secs Computing kpt #: 142 of 169 total cpu time spent up to now is 140.7 secs Computing kpt #: 143 of 169 total cpu time spent up to now is 141.8 secs Computing kpt #: 144 of 169 total cpu time spent up to now is 142.7 secs Computing kpt #: 145 of 169 total cpu time spent up to now is 143.7 secs Computing kpt #: 146 of 169 total cpu time spent up to now is 144.5 secs Computing kpt #: 147 of 169 total cpu time spent up to now is 145.4 secs Computing kpt #: 148 of 169 total cpu time spent up to now is 146.3 secs Computing kpt #: 149 of 169 total cpu time spent up to now is 147.2 secs Computing kpt #: 150 of 169 total cpu time spent up to now is 148.1 secs Computing kpt #: 151 of 169 total cpu time spent up to now is 149.1 secs Computing kpt #: 152 of 169 total cpu time spent up to now is 150.3 secs Computing kpt #: 153 of 169 total cpu time spent up to now is 151.4 secs Computing kpt #: 154 of 169 total cpu time spent up to now is 152.4 secs Computing kpt #: 155 of 169 total cpu time spent up to now is 153.4 secs Computing kpt #: 156 of 169 total cpu time spent up to now is 154.4 secs Computing kpt #: 157 of 169 total cpu time spent up to now is 155.7 secs Computing kpt #: 158 of 169 total cpu time spent up to now is 156.4 secs Computing kpt #: 159 of 169 total cpu time spent up to now is 157.3 secs Computing kpt #: 160 of 169 total cpu time spent up to now is 158.1 secs Computing kpt #: 161 of 169 total cpu time spent up to now is 158.9 secs Computing kpt #: 162 of 169 total cpu time spent up to now is 160.0 secs Computing kpt #: 163 of 169 total cpu time spent up to now is 161.1 secs Computing kpt #: 164 of 169 total cpu time spent up to now is 162.3 secs Computing kpt #: 165 of 169 total cpu time spent up to now is 163.3 secs Computing kpt #: 166 of 169 total cpu time spent up to now is 164.2 secs Computing kpt #: 167 of 169 total cpu time spent up to now is 165.0 secs Computing kpt #: 168 of 169 total cpu time spent up to now is 166.1 secs Computing kpt #: 169 of 169 total cpu time spent up to now is 167.0 secs ethr = 1.00E-08, avg # of iterations = 30.5 total cpu time spent up to now is 167.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 17785 PWs) bands (ev): -15.8512 -9.8065 -6.1274 -5.6093 -4.6687 -1.2780 0.5018 1.3358 1.3718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0477 0.0000 ( 17785 PWs) bands (ev): -15.8411 -9.8287 -6.1117 -5.5958 -4.6802 -1.2922 0.5178 1.2570 1.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0953 0.0000 ( 17788 PWs) bands (ev): -15.8110 -9.8947 -6.0645 -5.5553 -4.7090 -1.3354 0.5614 0.9871 1.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430 0.0000 ( 17766 PWs) bands (ev): -15.7619 -10.0021 -5.9864 -5.4885 -4.7405 -1.4089 0.5265 0.7338 1.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1906 0.0000 ( 17748 PWs) bands (ev): -15.6954 -10.1468 -5.8783 -5.3962 -4.7571 -1.5142 0.1377 0.6553 0.8098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2383 0.0000 ( 17742 PWs) bands (ev): -15.6140 -10.3216 -5.7414 -5.2800 -4.7440 -1.6517 -0.3242 0.1484 0.9622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859 0.0000 ( 17740 PWs) bands (ev): -15.5212 -10.5164 -5.5780 -5.1421 -4.6914 -1.8195 -0.8010 -0.3593 1.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3336 0.0000 ( 17790 PWs) bands (ev): -15.4218 -10.7190 -5.3917 -4.9860 -4.5942 -2.0125 -1.2749 -0.8503 1.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3812 0.0000 ( 17786 PWs) bands (ev): -15.3222 -10.9152 -5.1888 -4.8174 -4.4520 -2.2213 -1.7341 -1.3103 1.6457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4289 0.0000 ( 17772 PWs) bands (ev): -15.2301 -11.0903 -4.9801 -4.6455 -4.2674 -2.4319 -2.1691 -1.7230 1.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4765 0.0000 ( 17774 PWs) bands (ev): -15.1545 -11.2294 -4.7852 -4.4861 -4.0478 -2.6233 -2.5691 -2.0656 2.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5242 0.0000 ( 17714 PWs) bands (ev): -15.1045 -11.3193 -4.6375 -4.3660 -3.8167 -2.9090 -2.7645 -2.3026 2.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0000 0.0000 0.0000 k = 0.0000-0.5718 0.0000 ( 17726 PWs) bands (ev): -15.0869 -11.3504 -4.5805 -4.3198 -3.6828 -3.0793 -2.8181 -2.3894 3.0211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.1897 0.0002 0.0000 0.0000 k = 0.0417 0.0000 0.0000 ( 17775 PWs) bands (ev): -15.8439 -9.8541 -6.0714 -5.5988 -4.6576 -1.3081 0.5148 1.3118 1.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.0477 0.0000 ( 17783 PWs) bands (ev): -15.8338 -9.8746 -6.0616 -5.5853 -4.6645 -1.3217 0.5302 1.1724 1.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.0953 0.0000 ( 17771 PWs) bands (ev): -15.8038 -9.9357 -6.0321 -5.5449 -4.6795 -1.3629 0.5657 0.8519 1.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.1430 0.0000 ( 17769 PWs) bands (ev): -15.7549 -10.0363 -5.9823 -5.4782 -4.6887 -1.4334 0.3606 0.7062 1.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.1906 0.0000 ( 17778 PWs) bands (ev): -15.6886 -10.1729 -5.9109 -5.3861 -4.6760 -1.5347 -0.1109 0.7968 0.9074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.2383 0.0000 ( 17759 PWs) bands (ev): -15.6075 -10.3395 -5.8160 -5.2702 -4.6295 -1.6677 -0.6113 0.4309 0.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.2859 0.0000 ( 17769 PWs) bands (ev): -15.5151 -10.5269 -5.6953 -5.1328 -4.5439 -1.8308 -1.1099 -0.0388 1.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.3336 0.0000 ( 17775 PWs) bands (ev): -15.4162 -10.7232 -5.5474 -4.9773 -4.4203 -2.0192 -1.5899 -0.5092 1.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.3812 0.0000 ( 17771 PWs) bands (ev): -15.3171 -10.9145 -5.3733 -4.8094 -4.2668 -2.2239 -2.0356 -0.9640 1.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.4289 0.0000 ( 17777 PWs) bands (ev): -15.2255 -11.0858 -5.1786 -4.6383 -4.1006 -2.4308 -2.4260 -1.3886 1.9581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.4765 0.0000 ( 17771 PWs) bands (ev): -15.1504 -11.2223 -4.9775 -4.4801 -3.9570 -2.7234 -2.6192 -1.7638 2.2917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0417 0.5242 0.0000 ( 17750 PWs) bands (ev): -15.1007 -11.3105 -4.8047 -4.3610 -3.8876 -2.8760 -2.7582 -2.0515 2.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0000 0.0000 0.0000 k = 0.0417-0.5718 0.0000 ( 17754 PWs) bands (ev): -15.0833 -11.3411 -4.7298 -4.3153 -3.8826 -2.9035 -2.8110 -2.1701 3.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0001 0.0000 0.0000 k = 0.0833 0.0000 0.0000 ( 17789 PWs) bands (ev): -15.8222 -9.9872 -5.9126 -5.5672 -4.6245 -1.3962 0.5533 1.1428 1.3858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0477 0.0000 ( 17769 PWs) bands (ev): -15.8122 -10.0034 -5.9207 -5.5537 -4.6168 -1.4079 0.5647 0.9493 1.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0953 0.0000 ( 17761 PWs) bands (ev): -15.7825 -10.0523 -5.9416 -5.5136 -4.5913 -1.4438 0.4699 0.6757 1.4538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1430 0.0000 ( 17765 PWs) bands (ev): -15.7340 -10.1343 -5.9658 -5.4474 -4.5424 -1.5055 0.0018 0.7330 1.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1906 0.0000 ( 17773 PWs) bands (ev): -15.6685 -10.2488 -5.9797 -5.3561 -4.4657 -1.5956 -0.5177 0.8490 1.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2383 0.0000 ( 17767 PWs) bands (ev): -15.5883 -10.3925 -5.9688 -5.2412 -4.3612 -1.7156 -1.0381 0.8372 1.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2859 0.0000 ( 17777 PWs) bands (ev): -15.4971 -10.5586 -5.9220 -5.1050 -4.2335 -1.8649 -1.5378 0.4275 1.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3336 0.0000 ( 17782 PWs) bands (ev): -15.3996 -10.7365 -5.8334 -4.9512 -4.0950 -2.0397 -1.9959 -0.0112 1.4371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3812 0.0000 ( 17768 PWs) bands (ev): -15.3019 -10.9128 -5.7023 -4.7855 -3.9742 -2.3787 -2.2319 -0.4494 1.7005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4289 0.0000 ( 17773 PWs) bands (ev): -15.2119 -11.0727 -5.5333 -4.6172 -3.9301 -2.6238 -2.4280 -0.8699 1.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4765 0.0000 ( 17773 PWs) bands (ev): -15.1382 -11.2011 -5.3384 -4.4622 -4.0216 -2.6704 -2.6072 -1.2540 2.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5242 0.0000 ( 17765 PWs) bands (ev): -15.0895 -11.2845 -5.1499 -4.3462 -4.1940 -2.7397 -2.5729 -1.5656 2.7003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5718 0.0000 ( 17744 PWs) bands (ev): -15.0725 -11.3135 -5.0570 -4.3018 -4.2899 -2.7899 -2.4970 -1.7046 3.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 k = 0.1250 0.0000 0.0000 ( 17753 PWs) bands (ev): -15.7868 -10.1836 -5.6729 -5.5149 -4.5698 -1.5359 0.6151 0.8912 1.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0477 0.0000 ( 17764 PWs) bands (ev): -15.7770 -10.1943 -5.7114 -5.5016 -4.5359 -1.5449 0.5618 0.7033 1.4659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0953 0.0000 ( 17763 PWs) bands (ev): -15.7478 -10.2274 -5.8089 -5.4620 -4.4464 -1.5727 0.1275 0.7133 1.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1430 0.0000 ( 17759 PWs) bands (ev): -15.7001 -10.2847 -5.9294 -5.3966 -4.3235 -1.6216 -0.3981 0.7974 1.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1906 0.0000 ( 17763 PWs) bands (ev): -15.6358 -10.3684 -6.0402 -5.3065 -4.1832 -1.6946 -0.9323 0.9185 1.5148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2383 0.0000 ( 17777 PWs) bands (ev): -15.5572 -10.4784 -6.1171 -5.1932 -4.0373 -1.7943 -1.4462 1.0670 1.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2859 0.0000 ( 17769 PWs) bands (ev): -15.4679 -10.6115 -6.1449 -5.0593 -3.9039 -1.9218 -1.9108 0.8855 1.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3336 0.0000 ( 17786 PWs) bands (ev): -15.3727 -10.7597 -6.1165 -4.9084 -3.8226 -2.2784 -2.0748 0.4942 1.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3812 0.0000 ( 17782 PWs) bands (ev): -15.2776 -10.9113 -6.0313 -4.7465 -3.8653 -2.4713 -2.2465 0.0842 1.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4289 0.0000 ( 17768 PWs) bands (ev): -15.1901 -11.0520 -5.8944 -4.5828 -4.0639 -2.4534 -2.4242 -0.3208 2.0674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4765 0.0000 ( 17770 PWs) bands (ev): -15.1187 -11.1667 -5.7177 -4.4332 -4.3442 -2.5882 -2.2971 -0.6995 2.4008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5242 0.0000 ( 17775 PWs) bands (ev): -15.0716 -11.2420 -5.5311 -4.6115 -4.3222 -2.7097 -2.0992 -1.0141 2.7683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5718 0.0000 ( 17766 PWs) bands (ev): -15.0552 -11.2682 -5.4310 -4.7408 -4.2801 -2.7557 -1.9921 -1.1581 3.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0000 0.0000 ( 17723 PWs) bands (ev): -15.7390 -10.4184 -5.4425 -5.3762 -4.4946 -1.7178 0.5867 0.6876 1.0970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0477 0.0000 ( 17743 PWs) bands (ev): -15.7294 -10.4237 -5.4602 -5.4295 -4.4193 -1.7236 0.2543 0.7428 1.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0953 0.0000 ( 17745 PWs) bands (ev): -15.7009 -10.4409 -5.6504 -5.3906 -4.2511 -1.7421 -0.2572 0.8017 1.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1430 0.0000 ( 17737 PWs) bands (ev): -15.6545 -10.4725 -5.8675 -5.3264 -4.0590 -1.7755 -0.7950 0.8910 1.7067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1906 0.0000 ( 17760 PWs) bands (ev): -15.5918 -10.5221 -6.0681 -5.2380 -3.8767 -1.8276 -1.3161 1.0143 1.7128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2383 0.0000 ( 17774 PWs) bands (ev): -15.5154 -10.5928 -6.2267 -5.1272 -3.7325 -1.9020 -1.7813 1.1709 1.5749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2859 0.0000 ( 17778 PWs) bands (ev): -15.4288 -10.6848 -6.3272 -4.9965 -3.6789 -2.1273 -2.0014 1.2885 1.3951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3336 0.0000 ( 17783 PWs) bands (ev): -15.3367 -10.7941 -6.3609 -4.8499 -3.7896 -2.2713 -2.1253 0.9796 1.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3812 0.0000 ( 17785 PWs) bands (ev): -15.2451 -10.9119 -6.3263 -4.6933 -4.0604 -2.2689 -2.2107 0.6124 1.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4289 0.0000 ( 17774 PWs) bands (ev): -15.1611 -11.0256 -6.2279 -4.5364 -4.4030 -2.4211 -2.0288 0.2338 2.1630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4765 0.0000 ( 17763 PWs) bands (ev): -15.0928 -11.1208 -6.0772 -4.7484 -4.3944 -2.5636 -1.7932 -0.1298 2.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5242 0.0000 ( 17774 PWs) bands (ev): -15.0480 -11.1843 -5.9022 -5.0454 -4.2904 -2.6696 -1.5593 -0.4377 2.8636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5718 0.0000 ( 17778 PWs) bands (ev): -15.0323 -11.2066 -5.8012 -5.1878 -4.2513 -2.7097 -1.4412 -0.5803 3.2373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.0000 0.0000 ( 17748 PWs) bands (ev): -15.6807 -10.6703 -5.3512 -5.0421 -4.4005 -1.9311 0.2549 0.6167 0.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.0477 0.0000 ( 17734 PWs) bands (ev): -15.6714 -10.6709 -5.3385 -5.1916 -4.2642 -1.9337 -0.1125 0.8237 1.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.0953 0.0000 ( 17740 PWs) bands (ev): -15.6438 -10.6738 -5.4770 -5.3005 -4.0173 -1.9423 -0.6397 0.9171 1.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.1430 0.0000 ( 17734 PWs) bands (ev): -15.5989 -10.6816 -5.7778 -5.2380 -3.7793 -1.9595 -1.1620 1.0116 1.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.1906 0.0000 ( 17761 PWs) bands (ev): -15.5384 -10.6984 -6.0550 -5.1520 -3.6009 -1.9891 -1.6254 1.1369 1.8040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.2383 0.0000 ( 17765 PWs) bands (ev): -15.4648 -10.7288 -6.2864 -5.0445 -3.5501 -2.0354 -1.9514 1.2956 1.8078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.2859 0.0000 ( 17773 PWs) bands (ev): -15.3817 -10.7761 -6.4558 -4.9182 -3.7006 -2.1024 -2.0552 1.4845 1.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.3336 0.0000 ( 17759 PWs) bands (ev): -15.2935 -10.8402 -6.5529 -4.7772 -4.0181 -2.1916 -1.9611 1.4208 1.7271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.3812 0.0000 ( 17752 PWs) bands (ev): -15.2062 -10.9166 -6.5734 -4.6279 -4.4035 -2.3004 -1.7603 1.1157 1.9879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.4289 0.0000 ( 17768 PWs) bands (ev): -15.1266 -10.9959 -6.5199 -4.7951 -4.4797 -2.4204 -1.5093 0.7772 2.2860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.4765 0.0000 ( 17778 PWs) bands (ev): -15.0621 -11.0656 -6.4022 -5.1602 -4.3476 -2.5352 -1.2391 0.4388 2.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083 0.5242 0.0000 ( 17773 PWs) bands (ev): -15.0199 -11.1135 -6.2461 -5.4659 -4.2524 -2.6215 -0.9893 0.1456 2.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2083-0.5718 0.0000 ( 17780 PWs) bands (ev): -15.0052 -11.1305 -6.1481 -5.6140 -4.2171 -2.6542 -0.8672 0.0085 3.1863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0000 0.0000 ( 17748 PWs) bands (ev): -15.6147 -10.9226 -5.2426 -4.6851 -4.2898 -2.1645 -0.0841 0.2688 1.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0477 0.0000 ( 17746 PWs) bands (ev): -15.6057 -10.9193 -5.2302 -4.9251 -4.0693 -2.1640 -0.4794 0.6364 1.0466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0953 0.0000 ( 17726 PWs) bands (ev): -15.5792 -10.9100 -5.2933 -5.1935 -3.7642 -2.1633 -0.9980 1.0205 1.1716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1430 0.0000 ( 17737 PWs) bands (ev): -15.5362 -10.8973 -5.6606 -5.1331 -3.5253 -2.1647 -1.4643 1.1565 1.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1906 0.0000 ( 17744 PWs) bands (ev): -15.4782 -10.8849 -6.0002 -5.0502 -3.4405 -2.1718 -1.7831 1.2859 1.7828 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9980 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2383 0.0000 ( 17765 PWs) bands (ev): -15.4080 -10.8778 -6.2940 -4.9470 -3.5950 -2.1893 -1.8590 1.4463 1.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2859 0.0000 ( 17767 PWs) bands (ev): -15.3289 -10.8808 -6.5265 -4.8264 -3.9377 -2.2219 -1.7325 1.6397 1.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3336 0.0000 ( 17753 PWs) bands (ev): -15.2454 -10.8973 -6.6858 -4.6927 -4.3542 -2.2729 -1.5076 1.7862 1.8835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3812 0.0000 ( 17768 PWs) bands (ev): -15.1631 -10.9271 -6.7645 -4.7806 -4.5526 -2.3420 -1.2399 1.5708 2.1383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4289 0.0000 ( 17773 PWs) bands (ev): -15.0885 -10.9656 -6.7616 -5.1874 -4.4154 -2.4237 -0.9531 1.2903 2.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4765 0.0000 ( 17803 PWs) bands (ev): -15.0284 -11.0041 -6.6839 -5.5559 -4.2953 -2.5053 -0.6642 0.9905 2.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5242 0.0000 ( 17802 PWs) bands (ev): -14.9892 -11.0324 -6.5535 -5.8608 -4.2104 -2.5679 -0.4076 0.7213 2.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5718 0.0000 ( 17812 PWs) bands (ev): -14.9756 -11.0429 -6.4619 -6.0104 -4.1794 -2.5917 -0.2853 0.5938 3.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.0000 0.0000 ( 17750 PWs) bands (ev): -15.5444 -11.1620 -5.1191 -4.3152 -4.1664 -2.4070 -0.4146 -0.1263 1.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.0477 0.0000 ( 17743 PWs) bands (ev): -15.5359 -11.1554 -5.1073 -4.6729 -3.8390 -2.4037 -0.8293 0.2927 1.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.0953 0.0000 ( 17734 PWs) bands (ev): -15.5106 -11.1363 -5.1006 -5.0722 -3.5201 -2.3943 -1.3070 0.7991 1.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.1430 0.0000 ( 17755 PWs) bands (ev): -15.4696 -11.1065 -5.5176 -5.0144 -3.3610 -2.3810 -1.6432 1.2408 1.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9798 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.1906 0.0000 ( 17747 PWs) bands (ev): -15.4147 -11.0694 -5.9064 -4.9356 -3.4761 -2.3670 -1.7144 1.4581 1.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.2383 0.0000 ( 17769 PWs) bands (ev): -15.3482 -11.0294 -6.2518 -4.8378 -3.8210 -2.3568 -1.5562 1.6234 1.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.2859 0.0000 ( 17766 PWs) bands (ev): -15.2736 -10.9919 -6.5397 -4.7243 -4.2584 -2.3552 -1.2967 1.8189 2.0655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.3336 0.0000 ( 17784 PWs) bands (ev): -15.1953 -10.9622 -6.7573 -4.7130 -4.5998 -2.3665 -1.0015 2.0369 2.0794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.3812 0.0000 ( 17765 PWs) bands (ev): -15.1185 -10.9439 -6.8945 -5.1530 -4.4709 -2.3929 -0.6940 1.9484 2.3157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.4289 0.0000 ( 17809 PWs) bands (ev): -15.0493 -10.9377 -6.9463 -5.5614 -4.3469 -2.4322 -0.3847 1.7485 2.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.4765 0.0000 ( 17817 PWs) bands (ev): -14.9938 -10.9401 -6.9152 -5.9248 -4.2406 -2.4763 -0.0858 1.5051 2.9463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2917 0.5242 0.0000 ( 17816 PWs) bands (ev): -14.9578 -10.9453 -6.8177 -6.2221 -4.1671 -2.5122 0.1708 1.2729 2.8091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2917-0.5718 0.0000 ( 17840 PWs) bands (ev): -14.9453 -10.9478 -6.7366 -6.3698 -4.1406 -2.5261 0.2896 1.1608 2.8228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0000 0.0000 ( 17704 PWs) bands (ev): -15.4745 -11.3772 -4.9852 -4.0360 -3.9399 -2.6474 -0.7225 -0.5288 1.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0477 0.0000 ( 17729 PWs) bands (ev): -15.4664 -11.3680 -4.9740 -4.4396 -3.5875 -2.6415 -1.1455 -0.0683 1.4065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0953 0.0000 ( 17726 PWs) bands (ev): -15.4425 -11.3410 -4.9408 -4.8999 -3.3284 -2.6244 -1.5266 0.4712 1.4604 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9564 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1430 0.0000 ( 17744 PWs) bands (ev): -15.4038 -11.2976 -5.3516 -4.8865 -3.3543 -2.5978 -1.6346 0.9802 1.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9761 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1906 0.0000 ( 17761 PWs) bands (ev): -15.3519 -11.2404 -5.7778 -4.8126 -3.6716 -2.5646 -1.4590 1.4312 1.6762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2383 0.0000 ( 17771 PWs) bands (ev): -15.2894 -11.1732 -6.1645 -4.7216 -4.1180 -2.5286 -1.1571 1.7919 1.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2859 0.0000 ( 17778 PWs) bands (ev): -15.2196 -11.1010 -6.4988 -4.6168 -4.5951 -2.4945 -0.8203 2.0230 2.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3336 0.0000 ( 17779 PWs) bands (ev): -15.1467 -11.0298 -6.7681 -5.0637 -4.5033 -2.4671 -0.4793 2.2043 2.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3812 0.0000 ( 17809 PWs) bands (ev): -15.0755 -10.9658 -6.9611 -5.5054 -4.3876 -2.4505 -0.1444 2.2145 2.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4289 0.0000 ( 17809 PWs) bands (ev): -15.0117 -10.9144 -7.0693 -5.9081 -4.2786 -2.4458 0.1788 2.1196 2.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4765 0.0000 ( 17802 PWs) bands (ev): -14.9608 -10.8783 -7.0901 -6.2602 -4.1872 -2.4504 0.4798 1.9562 2.6474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5242 0.0000 ( 17814 PWs) bands (ev): -14.9280 -10.8576 -7.0331 -6.5434 -4.1254 -2.4581 0.7283 1.7792 2.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5718 0.0000 ( 17828 PWs) bands (ev): -14.9166 -10.8510 -6.9677 -6.6846 -4.1035 -2.4617 0.8388 1.6907 2.6441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0000 0.0000 ( 17706 PWs) bands (ev): -15.4104 -11.5581 -4.8479 -3.9076 -3.5664 -2.8727 -0.9935 -0.9261 1.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0000 0.0000 0.0000 k = 0.3750 0.0477 0.0000 ( 17716 PWs) bands (ev): -15.4028 -11.5469 -4.8375 -4.2274 -3.3407 -2.8646 -1.4052 -0.4258 1.6336 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9670 0.0009 0.0000 0.0000 0.0000 k = 0.3750 0.0953 0.0000 ( 17711 PWs) bands (ev): -15.3802 -11.5138 -4.8068 -4.6944 -3.2453 -2.8407 -1.6018 0.1247 1.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8016 0.0004 0.0000 0.0000 0.0000 k = 0.3750 0.1430 0.0000 ( 17738 PWs) bands (ev): -15.3437 -11.4598 -5.1671 -4.7566 -3.4949 -2.8024 -1.4497 0.6598 1.7773 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9997 0.0001 0.0000 0.0000 0.0000 k = 0.3750 0.1906 0.0000 ( 17760 PWs) bands (ev): -15.2949 -11.3870 -5.6200 -4.6887 -3.9346 -2.7520 -1.1112 1.1556 1.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2383 0.0000 ( 17777 PWs) bands (ev): -15.2363 -11.2985 -6.0383 -4.6057 -4.4274 -2.6929 -0.7233 1.5909 2.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2859 0.0000 ( 17791 PWs) bands (ev): -15.1711 -11.1986 -6.4096 -4.9208 -4.5112 -2.6294 -0.3346 1.9450 2.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3336 0.0000 ( 17789 PWs) bands (ev): -15.1032 -11.0933 -6.7224 -5.3925 -4.4102 -2.5664 0.0391 2.1980 2.4875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3812 0.0000 ( 17806 PWs) bands (ev): -15.0373 -10.9899 -6.9652 -5.8295 -4.3091 -2.5094 0.3922 2.3377 2.7520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4289 0.0000 ( 17807 PWs) bands (ev): -14.9785 -10.8971 -7.1280 -6.2212 -4.2157 -2.4627 0.7201 2.3676 2.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4765 0.0000 ( 17809 PWs) bands (ev): -14.9319 -10.8234 -7.2036 -6.5562 -4.1392 -2.4293 1.0126 2.3104 2.5359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5242 0.0000 ( 17825 PWs) bands (ev): -14.9018 -10.7762 -7.1943 -6.8180 -4.0886 -2.4098 1.2410 2.2130 2.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5718 0.0000 ( 17824 PWs) bands (ev): -14.8914 -10.7599 -7.1514 -6.9462 -4.0708 -2.4035 1.3365 2.1592 2.4914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0000 0.0000 ( 17702 PWs) bands (ev): -15.3584 -11.6955 -4.7201 -3.7946 -3.2067 -3.0662 -1.3042 -1.2104 1.8698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6721 0.1550 0.0000 0.0000 0.0000 k = 0.4167 0.0477 0.0000 ( 17708 PWs) bands (ev): -15.3511 -11.6829 -4.7107 -4.0438 -3.1363 -3.0561 -1.5733 -0.7625 1.8880 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.3874 0.1315 0.0000 0.0000 0.0000 k = 0.4167 0.0953 0.0000 ( 17706 PWs) bands (ev): -15.3297 -11.6454 -4.6827 -4.4940 -3.2900 -3.0264 -1.5106 -0.2227 1.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9052 0.0765 0.0000 0.0000 0.0000 k = 0.4167 0.1430 0.0000 ( 17742 PWs) bands (ev): -15.2951 -11.5838 -4.9740 -4.6372 -3.7039 -2.9780 -1.1643 0.3171 2.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0267 0.0000 0.0000 0.0000 k = 0.4167 0.1906 0.0000 ( 17758 PWs) bands (ev): -15.2490 -11.4998 -5.4430 -4.5760 -4.2053 -2.9131 -0.7284 0.8314 2.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0000 0.0000 0.0000 k = 0.4167 0.2383 0.0000 ( 17783 PWs) bands (ev): -15.1937 -11.3959 -5.8828 -4.7200 -4.5018 -2.8344 -0.2831 1.3024 2.3202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 k = 0.4167 0.2859 0.0000 ( 17799 PWs) bands (ev): -15.1324 -11.2760 -6.2810 -5.2198 -4.4183 -2.7460 0.1430 1.7147 2.5166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3336 0.0000 ( 17807 PWs) bands (ev): -15.0687 -11.1454 -6.6271 -5.6897 -4.3301 -2.6530 0.5385 2.0535 2.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3812 0.0000 ( 17804 PWs) bands (ev): -15.0072 -11.0118 -6.9110 -6.1184 -4.2432 -2.5618 0.8981 2.3059 2.8197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4289 0.0000 ( 17826 PWs) bands (ev): -14.9525 -10.8858 -7.1224 -6.4951 -4.1644 -2.4797 1.2168 2.4643 2.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4765 0.0000 ( 17815 PWs) bands (ev): -14.9092 -10.7802 -7.2523 -6.8074 -4.1009 -2.4140 1.4835 2.4750 2.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5242 0.0000 ( 17811 PWs) bands (ev): -14.8814 -10.7091 -7.2966 -7.0389 -4.0596 -2.3716 1.6741 2.3975 2.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.5718 0.0000 ( 17822 PWs) bands (ev): -14.8718 -10.6839 -7.2849 -7.1444 -4.0452 -2.3568 1.7468 2.3757 2.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4583 0.0000 0.0000 ( 17692 PWs) bands (ev): -15.3242 -11.7817 -4.6235 -3.7147 -3.2033 -2.8945 -1.6280 -1.3536 2.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6590 0.0026 0.0000 0.0000 0.0000 k = 0.4583 0.0477 0.0000 ( 17694 PWs) bands (ev): -15.3172 -11.7682 -4.6150 -3.9099 -3.1918 -3.0139 -1.6171 -1.0466 2.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6142 0.0595 0.0000 0.0000 0.0000 k = 0.4583 0.0953 0.0000 ( 17724 PWs) bands (ev): -15.2966 -11.7280 -4.5896 -4.3255 -3.3974 -3.1576 -1.3092 -0.5474 2.2235 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9924 0.4741 0.0000 0.0000 0.0000 k = 0.4583 0.1430 0.0000 ( 17743 PWs) bands (ev): -15.2633 -11.6618 -4.7986 -4.5484 -3.9037 -3.1018 -0.8436 -0.0256 2.3146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.2594 0.0000 0.0000 0.0000 k = 0.4583 0.1906 0.0000 ( 17771 PWs) bands (ev): -15.2190 -11.5710 -5.2716 -4.4933 -4.4381 -3.0261 -0.3421 0.4818 2.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0761 0.0000 0.0000 0.0000 k = 0.4583 0.2383 0.0000 ( 17791 PWs) bands (ev): -15.1660 -11.4578 -5.7210 -4.9658 -4.4268 -2.9332 0.1470 0.9600 2.6042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0000 0.0000 0.0000 k = 0.4583 0.2859 0.0000 ( 17815 PWs) bands (ev): -15.1073 -11.3257 -6.1333 -5.4700 -4.3524 -2.8272 0.5995 1.4005 2.8015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0000 0.0000 0.0000 k = 0.4583 0.3336 0.0000 ( 17815 PWs) bands (ev): -15.0465 -11.1796 -6.4989 -5.9387 -4.2746 -2.7132 1.0018 1.7961 3.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4583 0.3812 0.0000 ( 17815 PWs) bands (ev): -14.9879 -11.0272 -6.8095 -6.3605 -4.1987 -2.5986 1.3466 2.1381 2.8645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4583 0.4289 0.0000 ( 17833 PWs) bands (ev): -14.9359 -10.8797 -7.0572 -6.7221 -4.1305 -2.4924 1.6290 2.4158 2.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4583 0.4765 0.0000 ( 17810 PWs) bands (ev): -14.8948 -10.7526 -7.2349 -7.0076 -4.0762 -2.4049 1.8425 2.4637 2.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4583 0.5242 0.0000 ( 17802 PWs) bands (ev): -14.8685 -10.6645 -7.3365 -7.1982 -4.0410 -2.3469 1.9773 2.3449 2.5285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4583-0.5718 0.0000 ( 17798 PWs) bands (ev): -14.8594 -10.6328 -7.3660 -7.2690 -4.0288 -2.3265 2.0238 2.3037 2.4881 occupation numbers 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 ( 17708 PWs) bands (ev): -15.3122 -11.8111 -4.5863 -3.6855 -3.2542 -2.7459 -1.7805 -1.4040 2.4505 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8261 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0477 0.0000 ( 17690 PWs) bands (ev): -15.3054 -11.7973 -4.5781 -3.8589 -3.2421 -2.9782 -1.5923 -1.1823 2.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.7920 0.0268 0.0000 0.0000 0.0000 k =-0.5000 0.0953 0.0000 ( 17730 PWs) bands (ev): -15.2850 -11.7562 -4.5539 -4.2520 -3.4563 -3.2062 -1.1556 -0.7366 2.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9988 0.6700 0.0000 0.0000 0.0000 k =-0.5000 0.1430 0.0000 ( 17730 PWs) bands (ev): -15.2522 -11.6884 -4.7154 -4.5146 -3.9971 -3.1474 -0.6224 -0.2526 2.6227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.4322 0.0000 0.0000 0.0000 k =-0.5000 0.1906 0.0000 ( 17766 PWs) bands (ev): -15.2086 -11.5954 -5.1849 -4.5460 -4.4621 -3.0675 -0.0610 0.2131 2.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.1584 0.0000 0.0000 0.0000 k =-0.5000 0.2383 0.0000 ( 17800 PWs) bands (ev): -15.1564 -11.4791 -5.6332 -5.0817 -4.3988 -2.9693 0.4966 0.6391 2.9039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0216 0.0000 0.0000 0.0000 k =-0.5000 0.2859 0.0000 ( 17808 PWs) bands (ev): -15.0986 -11.3428 -6.0458 -5.5917 -4.3283 -2.8566 1.0164 1.0300 3.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0000 0.0000 0.0000 k =-0.5000 0.3336 0.0000 ( 17802 PWs) bands (ev): -15.0388 -11.1915 -6.4123 -6.0655 -4.2546 -2.7350 1.3414 1.5238 3.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3812 0.0000 ( 17818 PWs) bands (ev): -14.9812 -11.0328 -6.7249 -6.4919 -4.1829 -2.6119 1.6133 1.9638 2.9914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4289 0.0000 ( 17820 PWs) bands (ev): -14.9301 -10.8779 -6.9764 -6.8571 -4.1187 -2.4971 1.8308 2.3358 2.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4765 0.0000 ( 17794 PWs) bands (ev): -14.8899 -10.7431 -7.1609 -7.1431 -4.0676 -2.4019 1.9908 2.4768 2.6229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5242 0.0000 ( 17822 PWs) bands (ev): -14.8640 -10.6489 -7.3285 -7.2737 -4.0346 -2.3384 2.0893 2.3299 2.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5718 0.0000 ( 17824 PWs) bands (ev): -14.8551 -10.6147 -7.3931 -7.3116 -4.0232 -2.3160 2.1227 2.2793 2.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.1638 ev (compare with: -3.1840 eV, computed in scf) Writing all to output data dir ./GeSe_1x1_PBE.save/ init_run : 1.03s CPU 1.63s WALL ( 1 calls) electrons : 149.95s CPU 165.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.22s CPU 0.43s WALL ( 169 calls) wfcinit:wfcr : 7.52s CPU 8.29s WALL ( 169 calls) potinit : 0.05s CPU 0.16s WALL ( 1 calls) hinit0 : 0.74s CPU 1.02s WALL ( 1 calls) Called by electrons: c_bands : 149.95s CPU 165.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.10s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.00s CPU 0.09s WALL ( 1 calls) newd : 0.06s CPU 0.14s WALL ( 1 calls) PAW_pot : 0.05s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.35s WALL ( 169 calls) init_us_2:cp : 0.39s CPU 0.35s WALL ( 169 calls) cegterg : 141.26s CPU 155.14s WALL ( 365 calls) Called by sum_band: Called by *egterg: cdiaghg : 0.64s CPU 0.47s WALL ( 5326 calls) cegterg:over : 10.29s CPU 10.86s WALL ( 5157 calls) cegterg:upda : 5.66s CPU 6.70s WALL ( 5157 calls) cegterg:last : 15.65s CPU 17.03s WALL ( 2566 calls) h_psi : 107.33s CPU 116.84s WALL ( 5691 calls) s_psi : 5.41s CPU 5.66s WALL ( 5691 calls) g_psi : 0.90s CPU 1.04s WALL ( 5157 calls) Called by h_psi: h_psi:calbec : 6.63s CPU 7.12s WALL ( 5691 calls) vloc_psi : 95.04s CPU 102.91s WALL ( 5691 calls) add_vuspsi : 5.18s CPU 5.72s WALL ( 5691 calls) General routines calbec : 6.63s CPU 7.10s WALL ( 5691 calls) fft : 0.00s CPU 0.04s WALL ( 12 calls) fftw : 86.71s CPU 93.21s WALL ( 49468 calls) davcio : 0.00s CPU 0.21s WALL ( 338 calls) PAW routines PAW_pot : 0.05s CPU 0.04s WALL ( 1 calls) PWSCF : 2m31.34s CPU 2m47.57s WALL This run was terminated on: 23:58:17 16Dec2024 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=