Program PWSCF v.5.1 (svn rev. 11200) starts on 1May2015 at 12: 8: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 24 processor cores Number of MPI processes: 24 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 24 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored 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 Atomic positions and unit cell read from directory: ./csvo3.save/ file O.pbe-mt.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: ELPA distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 624 624 167 41063 41063 5735 Max 625 625 169 41067 41067 5738 Sum 14995 14995 4035 985569 985569 137677 bravais-lattice index = 0 lattice parameter (alat) = 10.1913 a.u. unit-cell volume = 2579.3245 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 200.0000 Ry charge density cutoff = 800.0000 Ry Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 10.191292 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 2.271278 0.000000 ) a(3) = ( 0.000000 0.000000 1.072872 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.440281 0.000000 ) b(3) = ( 0.000000 0.000000 0.932077 ) PseudoPot. # 1 for V read from file: /ichec/home/users/cmotta/PPs/QE.d/V.pbe-sp-hgh.UPF MD5 check sum: 63dd5e76dcd741b74a0b3e5b34eb8f88 Pseudo is Norm-conserving, Zval = 13.0 Generated in analytical, separable form Using radial grid of 1181 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 PseudoPot. # 2 for O read from file: /ichec/home/users/cmotta/PPs/QE.d/O.pbe-mt.UPF MD5 check sum: a3e1ba1345403f1d3f3510e3a35dc3de Pseudo is Norm-conserving, Zval = 6.0 Generated using Fritz-Haber code, data in Abinit PP tables Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 PseudoPot. # 3 for Cs read from file: /ichec/home/users/cmotta/PPs/QE.d/Cs.pbe-mt_bw.UPF MD5 check sum: 6496c725b3c50422e9e32b6d725a619d Pseudo is Norm-conserving + core correction, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 537 points, 2 beta functions with: l(1) = 1 l(2) = 2 atomic species valence mass pseudopotential V 13.00 50.94000 V( 1.00) O 6.00 15.99900 O( 1.00) Cs 1.00 132.90500 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 ) ( 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 ) point group D_2h (mmm) there are 8 classes the character table: E C2_z C2_y C2_x i s_xy s_xz s_yz A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 the symmetry operations in each class: E 1 C2_z 2 C2_y 3 C2_x 4 i 5 s_xy 6 s_xz 7 s_yz 8 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.9183001 0.9107824 0.2682181 ) 2 Cs tau( 2) = ( 0.0817000 1.3604954 0.8046542 ) 3 Cs tau( 3) = ( 0.0817000 2.0464213 0.2682181 ) 4 Cs tau( 4) = ( 0.9183001 0.2248565 0.8046542 ) 5 V tau( 5) = ( 0.4511000 0.3913410 0.2682181 ) 6 V tau( 6) = ( 0.5489001 1.8799365 0.8046542 ) 7 V tau( 7) = ( 0.5489001 1.5269801 0.2682181 ) 8 V tau( 8) = ( 0.4511000 0.7442979 0.8046542 ) 9 O tau( 9) = ( 0.1512001 0.3500039 0.2682181 ) 10 O tau( 10) = ( 0.8488002 1.9212738 0.8046542 ) 11 O tau( 11) = ( 0.8488002 1.4856428 0.2682181 ) 12 O tau( 12) = ( 0.1512001 0.7856350 0.8046542 ) 13 O tau( 13) = ( 0.5901000 0.1210592 0.2682181 ) 14 O tau( 14) = ( 0.4099001 2.1502186 0.8046542 ) 15 O tau( 15) = ( 0.4099001 1.2566980 0.2682181 ) 16 O tau( 16) = ( 0.5901000 1.0145797 0.8046542 ) 17 O tau( 17) = ( 0.5454999 0.5678194 0.0000000 ) 18 O tau( 18) = ( 0.4545001 1.7034581 0.0000000 ) 19 O tau( 19) = ( 0.4545001 1.7034581 0.5364362 ) 20 O tau( 20) = ( 0.5454999 0.5678194 0.5364362 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.9183001 0.4010000 0.2500000 ) 2 Cs tau( 2) = ( 0.0817000 0.5990000 0.7500001 ) 3 Cs tau( 3) = ( 0.0817000 0.9010001 0.2500000 ) 4 Cs tau( 4) = ( 0.9183001 0.0990000 0.7500001 ) 5 V tau( 5) = ( 0.4511000 0.1723000 0.2500000 ) 6 V tau( 6) = ( 0.5489001 0.8277000 0.7500001 ) 7 V tau( 7) = ( 0.5489001 0.6723001 0.2500000 ) 8 V tau( 8) = ( 0.4511000 0.3277001 0.7500001 ) 9 O tau( 9) = ( 0.1512001 0.1541000 0.2500000 ) 10 O tau( 10) = ( 0.8488002 0.8459001 0.7500001 ) 11 O tau( 11) = ( 0.8488002 0.6541001 0.2500000 ) 12 O tau( 12) = ( 0.1512001 0.3459000 0.7500001 ) 13 O tau( 13) = ( 0.5901000 0.0533000 0.2500000 ) 14 O tau( 14) = ( 0.4099001 0.9467000 0.7500001 ) 15 O tau( 15) = ( 0.4099001 0.5533001 0.2500000 ) 16 O tau( 16) = ( 0.5901000 0.4467000 0.7500001 ) 17 O tau( 17) = ( 0.5454999 0.2500000 0.0000000 ) 18 O tau( 18) = ( 0.4545001 0.7500000 0.0000000 ) 19 O tau( 19) = ( 0.4545001 0.7500000 0.5000000 ) 20 O tau( 20) = ( 0.5454999 0.2500000 0.5000000 ) number of k points= 137 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0145985 k( 2) = ( 0.0000000 0.0000000 0.0300000), wk = 0.0145985 k( 3) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0145985 k( 4) = ( 0.0000000 0.0000000 0.0900000), wk = 0.0145985 k( 5) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0145985 k( 6) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0145985 k( 7) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0145985 k( 8) = ( 0.0000000 0.0000000 0.2100000), wk = 0.0145985 k( 9) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0145985 k( 10) = ( 0.0000000 0.0000000 0.2700000), wk = 0.0145985 k( 11) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0145985 k( 12) = ( 0.0000000 0.0000000 0.3300000), wk = 0.0145985 k( 13) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0145985 k( 14) = ( 0.0000000 0.0000000 0.3900000), wk = 0.0145985 k( 15) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0145985 k( 16) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0145985 k( 17) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0145985 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0145985 k( 19) = ( -0.0300000 0.0000000 0.5000000), wk = 0.0145985 k( 20) = ( -0.0600000 0.0000000 0.5000000), wk = 0.0145985 k( 21) = ( -0.0900000 0.0000000 0.5000000), wk = 0.0145985 k( 22) = ( -0.1200000 0.0000000 0.5000000), wk = 0.0145985 k( 23) = ( -0.1500000 0.0000000 0.5000000), wk = 0.0145985 k( 24) = ( -0.1800000 0.0000000 0.5000000), wk = 0.0145985 k( 25) = ( -0.2100000 0.0000000 0.5000000), wk = 0.0145985 k( 26) = ( -0.2400000 0.0000000 0.5000000), wk = 0.0145985 k( 27) = ( -0.2700000 0.0000000 0.5000000), wk = 0.0145985 k( 28) = ( -0.3000000 0.0000000 0.5000000), wk = 0.0145985 k( 29) = ( -0.3300000 0.0000000 0.5000000), wk = 0.0145985 k( 30) = ( -0.3600000 0.0000000 0.5000000), wk = 0.0145985 k( 31) = ( -0.3900000 0.0000000 0.5000000), wk = 0.0145985 k( 32) = ( -0.4200000 0.0000000 0.5000000), wk = 0.0145985 k( 33) = ( -0.4500000 0.0000000 0.5000000), wk = 0.0145985 k( 34) = ( -0.4800000 0.0000000 0.5000000), wk = 0.0145985 k( 35) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0145985 k( 36) = ( -0.5000000 0.0000000 0.4700000), wk = 0.0145985 k( 37) = ( -0.5000000 0.0000000 0.4400000), wk = 0.0145985 k( 38) = ( -0.5000000 0.0000000 0.4100000), wk = 0.0145985 k( 39) = ( -0.5000000 0.0000000 0.3800000), wk = 0.0145985 k( 40) = ( -0.5000000 0.0000000 0.3500000), wk = 0.0145985 k( 41) = ( -0.5000000 0.0000000 0.3200000), wk = 0.0145985 k( 42) = ( -0.5000000 0.0000000 0.2900000), wk = 0.0145985 k( 43) = ( -0.5000000 0.0000000 0.2600000), wk = 0.0145985 k( 44) = ( -0.5000000 0.0000000 0.2300000), wk = 0.0145985 k( 45) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0145985 k( 46) = ( -0.5000000 0.0000000 0.1700000), wk = 0.0145985 k( 47) = ( -0.5000000 0.0000000 0.1400000), wk = 0.0145985 k( 48) = ( -0.5000000 0.0000000 0.1100000), wk = 0.0145985 k( 49) = ( -0.5000000 0.0000000 0.0800000), wk = 0.0145985 k( 50) = ( -0.5000000 0.0000000 0.0500000), wk = 0.0145985 k( 51) = ( -0.5000000 0.0000000 0.0200000), wk = 0.0145985 k( 52) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0145985 k( 53) = ( -0.5000000 0.0300000 0.0000000), wk = 0.0145985 k( 54) = ( -0.5000000 0.0600000 0.0000000), wk = 0.0145985 k( 55) = ( -0.5000000 0.0900000 0.0000000), wk = 0.0145985 k( 56) = ( -0.5000000 0.1200000 0.0000000), wk = 0.0145985 k( 57) = ( -0.5000000 0.1500000 0.0000000), wk = 0.0145985 k( 58) = ( -0.5000000 0.1800000 0.0000000), wk = 0.0145985 k( 59) = ( -0.5000000 0.2100000 0.0000000), wk = 0.0145985 k( 60) = ( -0.5000000 0.2400000 0.0000000), wk = 0.0145985 k( 61) = ( -0.5000000 0.2700000 0.0000000), wk = 0.0145985 k( 62) = ( -0.5000000 0.3000000 0.0000000), wk = 0.0145985 k( 63) = ( -0.5000000 0.3300000 0.0000000), wk = 0.0145985 k( 64) = ( -0.5000000 0.3600000 0.0000000), wk = 0.0145985 k( 65) = ( -0.5000000 0.3900000 0.0000000), wk = 0.0145985 k( 66) = ( -0.5000000 0.4200000 0.0000000), wk = 0.0145985 k( 67) = ( -0.5000000 0.4500000 0.0000000), wk = 0.0145985 k( 68) = ( -0.5000000 0.4800000 0.0000000), wk = 0.0145985 k( 69) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0145985 k( 70) = ( -0.4700000 0.5000000 0.0000000), wk = 0.0145985 k( 71) = ( -0.4400000 0.5000000 0.0000000), wk = 0.0145985 k( 72) = ( -0.4100000 0.5000000 0.0000000), wk = 0.0145985 k( 73) = ( -0.3800000 0.5000000 0.0000000), wk = 0.0145985 k( 74) = ( -0.3500000 0.5000000 0.0000000), wk = 0.0145985 k( 75) = ( -0.3200000 0.5000000 0.0000000), wk = 0.0145985 k( 76) = ( -0.2900000 0.5000000 0.0000000), wk = 0.0145985 k( 77) = ( -0.2600000 0.5000000 0.0000000), wk = 0.0145985 k( 78) = ( -0.2300000 0.5000000 0.0000000), wk = 0.0145985 k( 79) = ( -0.2000000 0.5000000 0.0000000), wk = 0.0145985 k( 80) = ( -0.1700000 0.5000000 0.0000000), wk = 0.0145985 k( 81) = ( -0.1400000 0.5000000 0.0000000), wk = 0.0145985 k( 82) = ( -0.1100000 0.5000000 0.0000000), wk = 0.0145985 k( 83) = ( -0.0800000 0.5000000 0.0000000), wk = 0.0145985 k( 84) = ( -0.0500000 0.5000000 0.0000000), wk = 0.0145985 k( 85) = ( -0.0200000 0.5000000 0.0000000), wk = 0.0145985 k( 86) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0145985 k( 87) = ( 0.0000000 0.5000000 0.0300000), wk = 0.0145985 k( 88) = ( 0.0000000 0.5000000 0.0600000), wk = 0.0145985 k( 89) = ( 0.0000000 0.5000000 0.0900000), wk = 0.0145985 k( 90) = ( 0.0000000 0.5000000 0.1200000), wk = 0.0145985 k( 91) = ( 0.0000000 0.5000000 0.1500000), wk = 0.0145985 k( 92) = ( 0.0000000 0.5000000 0.1800000), wk = 0.0145985 k( 93) = ( 0.0000000 0.5000000 0.2100000), wk = 0.0145985 k( 94) = ( 0.0000000 0.5000000 0.2400000), wk = 0.0145985 k( 95) = ( 0.0000000 0.5000000 0.2700000), wk = 0.0145985 k( 96) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0145985 k( 97) = ( 0.0000000 0.5000000 0.3300000), wk = 0.0145985 k( 98) = ( 0.0000000 0.5000000 0.3600000), wk = 0.0145985 k( 99) = ( 0.0000000 0.5000000 0.3900000), wk = 0.0145985 k( 100) = ( 0.0000000 0.5000000 0.4200000), wk = 0.0145985 k( 101) = ( 0.0000000 0.5000000 0.4500000), wk = 0.0145985 k( 102) = ( 0.0000000 0.5000000 0.4800000), wk = 0.0145985 k( 103) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0145985 k( 104) = ( -0.0300000 0.5000000 0.5000000), wk = 0.0145985 k( 105) = ( -0.0600000 0.5000000 0.5000000), wk = 0.0145985 k( 106) = ( -0.0900000 0.5000000 0.5000000), wk = 0.0145985 k( 107) = ( -0.1200000 0.5000000 0.5000000), wk = 0.0145985 k( 108) = ( -0.1500000 0.5000000 0.5000000), wk = 0.0145985 k( 109) = ( -0.1800000 0.5000000 0.5000000), wk = 0.0145985 k( 110) = ( -0.2100000 0.5000000 0.5000000), wk = 0.0145985 k( 111) = ( -0.2400000 0.5000000 0.5000000), wk = 0.0145985 k( 112) = ( -0.2700000 0.5000000 0.5000000), wk = 0.0145985 k( 113) = ( -0.3000000 0.5000000 0.5000000), wk = 0.0145985 k( 114) = ( -0.3300000 0.5000000 0.5000000), wk = 0.0145985 k( 115) = ( -0.3600000 0.5000000 0.5000000), wk = 0.0145985 k( 116) = ( -0.3900000 0.5000000 0.5000000), wk = 0.0145985 k( 117) = ( -0.4200000 0.5000000 0.5000000), wk = 0.0145985 k( 118) = ( -0.4500000 0.5000000 0.5000000), wk = 0.0145985 k( 119) = ( -0.4800000 0.5000000 0.5000000), wk = 0.0145985 k( 120) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0145985 k( 121) = ( -0.4700000 0.4700000 0.4700000), wk = 0.0145985 k( 122) = ( -0.4400000 0.4400000 0.4400000), wk = 0.0145985 k( 123) = ( -0.4100000 0.4100000 0.4100000), wk = 0.0145985 k( 124) = ( -0.3800000 0.3800000 0.3800000), wk = 0.0145985 k( 125) = ( -0.3500000 0.3500000 0.3500000), wk = 0.0145985 k( 126) = ( -0.3200000 0.3200000 0.3200000), wk = 0.0145985 k( 127) = ( -0.2900000 0.2900000 0.2900000), wk = 0.0145985 k( 128) = ( -0.2600000 0.2600000 0.2600000), wk = 0.0145985 k( 129) = ( -0.2300000 0.2300000 0.2300000), wk = 0.0145985 k( 130) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0145985 k( 131) = ( -0.1700000 0.1700000 0.1700000), wk = 0.0145985 k( 132) = ( -0.1400000 0.1400000 0.1400000), wk = 0.0145985 k( 133) = ( -0.1100000 0.1100000 0.1100000), wk = 0.0145985 k( 134) = ( -0.0800000 0.0800000 0.0800000), wk = 0.0145985 k( 135) = ( -0.0500000 0.0500000 0.0500000), wk = 0.0145985 k( 136) = ( -0.0200000 0.0200000 0.0200000), wk = 0.0145985 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0145985 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0145985 k( 2) = ( 0.0000000 0.0000000 0.0321862), wk = 0.0145985 k( 3) = ( 0.0000000 0.0000000 0.0643723), wk = 0.0145985 k( 4) = ( 0.0000000 0.0000000 0.0965585), wk = 0.0145985 k( 5) = ( 0.0000000 0.0000000 0.1287447), wk = 0.0145985 k( 6) = ( 0.0000000 0.0000000 0.1609308), wk = 0.0145985 k( 7) = ( 0.0000000 0.0000000 0.1931170), wk = 0.0145985 k( 8) = ( 0.0000000 0.0000000 0.2253032), wk = 0.0145985 k( 9) = ( 0.0000000 0.0000000 0.2574893), wk = 0.0145985 k( 10) = ( 0.0000000 0.0000000 0.2896755), wk = 0.0145985 k( 11) = ( 0.0000000 0.0000000 0.3218617), wk = 0.0145985 k( 12) = ( 0.0000000 0.0000000 0.3540478), wk = 0.0145985 k( 13) = ( 0.0000000 0.0000000 0.3862340), wk = 0.0145985 k( 14) = ( 0.0000000 0.0000000 0.4184202), wk = 0.0145985 k( 15) = ( 0.0000000 0.0000000 0.4506063), wk = 0.0145985 k( 16) = ( 0.0000000 0.0000000 0.4827925), wk = 0.0145985 k( 17) = ( 0.0000000 0.0000000 0.5149787), wk = 0.0145985 k( 18) = ( 0.0000000 0.0000000 0.5364361), wk = 0.0145985 k( 19) = ( -0.0300000 0.0000000 0.5364361), wk = 0.0145985 k( 20) = ( -0.0600000 0.0000000 0.5364361), wk = 0.0145985 k( 21) = ( -0.0900000 0.0000000 0.5364361), wk = 0.0145985 k( 22) = ( -0.1200000 0.0000000 0.5364361), wk = 0.0145985 k( 23) = ( -0.1500000 0.0000000 0.5364361), wk = 0.0145985 k( 24) = ( -0.1800000 0.0000000 0.5364361), wk = 0.0145985 k( 25) = ( -0.2100000 0.0000000 0.5364361), wk = 0.0145985 k( 26) = ( -0.2400000 0.0000000 0.5364361), wk = 0.0145985 k( 27) = ( -0.2700000 0.0000000 0.5364361), wk = 0.0145985 k( 28) = ( -0.3000000 0.0000000 0.5364361), wk = 0.0145985 k( 29) = ( -0.3300000 0.0000000 0.5364361), wk = 0.0145985 k( 30) = ( -0.3600000 0.0000000 0.5364361), wk = 0.0145985 k( 31) = ( -0.3900000 0.0000000 0.5364361), wk = 0.0145985 k( 32) = ( -0.4200000 0.0000000 0.5364361), wk = 0.0145985 k( 33) = ( -0.4500000 0.0000000 0.5364361), wk = 0.0145985 k( 34) = ( -0.4800000 0.0000000 0.5364361), wk = 0.0145985 k( 35) = ( -0.5000000 0.0000000 0.5364361), wk = 0.0145985 k( 36) = ( -0.5000000 0.0000000 0.5042500), wk = 0.0145985 k( 37) = ( -0.5000000 0.0000000 0.4720638), wk = 0.0145985 k( 38) = ( -0.5000000 0.0000000 0.4398776), wk = 0.0145985 k( 39) = ( -0.5000000 0.0000000 0.4076915), wk = 0.0145985 k( 40) = ( -0.5000000 0.0000000 0.3755053), wk = 0.0145985 k( 41) = ( -0.5000000 0.0000000 0.3433191), wk = 0.0145985 k( 42) = ( -0.5000000 0.0000000 0.3111330), wk = 0.0145985 k( 43) = ( -0.5000000 0.0000000 0.2789468), wk = 0.0145985 k( 44) = ( -0.5000000 0.0000000 0.2467606), wk = 0.0145985 k( 45) = ( -0.5000000 0.0000000 0.2145744), wk = 0.0145985 k( 46) = ( -0.5000000 0.0000000 0.1823883), wk = 0.0145985 k( 47) = ( -0.5000000 0.0000000 0.1502021), wk = 0.0145985 k( 48) = ( -0.5000000 0.0000000 0.1180159), wk = 0.0145985 k( 49) = ( -0.5000000 0.0000000 0.0858298), wk = 0.0145985 k( 50) = ( -0.5000000 0.0000000 0.0536436), wk = 0.0145985 k( 51) = ( -0.5000000 0.0000000 0.0214574), wk = 0.0145985 k( 52) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0145985 k( 53) = ( -0.5000000 0.0681383 0.0000000), wk = 0.0145985 k( 54) = ( -0.5000000 0.1362767 0.0000000), wk = 0.0145985 k( 55) = ( -0.5000000 0.2044150 0.0000000), wk = 0.0145985 k( 56) = ( -0.5000000 0.2725533 0.0000000), wk = 0.0145985 k( 57) = ( -0.5000000 0.3406916 0.0000000), wk = 0.0145985 k( 58) = ( -0.5000000 0.4088300 0.0000000), wk = 0.0145985 k( 59) = ( -0.5000000 0.4769683 0.0000000), wk = 0.0145985 k( 60) = ( -0.5000000 0.5451066 0.0000000), wk = 0.0145985 k( 61) = ( -0.5000000 0.6132449 0.0000000), wk = 0.0145985 k( 62) = ( -0.5000000 0.6813833 0.0000000), wk = 0.0145985 k( 63) = ( -0.5000000 0.7495216 0.0000000), wk = 0.0145985 k( 64) = ( -0.5000000 0.8176599 0.0000000), wk = 0.0145985 k( 65) = ( -0.5000000 0.8857983 0.0000000), wk = 0.0145985 k( 66) = ( -0.5000000 0.9539366 0.0000000), wk = 0.0145985 k( 67) = ( -0.5000000 1.0220749 0.0000000), wk = 0.0145985 k( 68) = ( -0.5000000 1.0902132 0.0000000), wk = 0.0145985 k( 69) = ( -0.5000000 1.1356388 0.0000000), wk = 0.0145985 k( 70) = ( -0.4700000 1.1356388 0.0000000), wk = 0.0145985 k( 71) = ( -0.4400000 1.1356388 0.0000000), wk = 0.0145985 k( 72) = ( -0.4100000 1.1356388 0.0000000), wk = 0.0145985 k( 73) = ( -0.3800000 1.1356388 0.0000000), wk = 0.0145985 k( 74) = ( -0.3500000 1.1356388 0.0000000), wk = 0.0145985 k( 75) = ( -0.3200000 1.1356388 0.0000000), wk = 0.0145985 k( 76) = ( -0.2900000 1.1356388 0.0000000), wk = 0.0145985 k( 77) = ( -0.2600000 1.1356388 0.0000000), wk = 0.0145985 k( 78) = ( -0.2300000 1.1356388 0.0000000), wk = 0.0145985 k( 79) = ( -0.2000000 1.1356388 0.0000000), wk = 0.0145985 k( 80) = ( -0.1700000 1.1356388 0.0000000), wk = 0.0145985 k( 81) = ( -0.1400000 1.1356388 0.0000000), wk = 0.0145985 k( 82) = ( -0.1100000 1.1356388 0.0000000), wk = 0.0145985 k( 83) = ( -0.0800000 1.1356388 0.0000000), wk = 0.0145985 k( 84) = ( -0.0500000 1.1356388 0.0000000), wk = 0.0145985 k( 85) = ( -0.0200000 1.1356388 0.0000000), wk = 0.0145985 k( 86) = ( 0.0000000 1.1356388 0.0000000), wk = 0.0145985 k( 87) = ( 0.0000000 1.1356388 0.0321862), wk = 0.0145985 k( 88) = ( 0.0000000 1.1356388 0.0643723), wk = 0.0145985 k( 89) = ( 0.0000000 1.1356388 0.0965585), wk = 0.0145985 k( 90) = ( 0.0000000 1.1356388 0.1287447), wk = 0.0145985 k( 91) = ( 0.0000000 1.1356388 0.1609308), wk = 0.0145985 k( 92) = ( 0.0000000 1.1356388 0.1931170), wk = 0.0145985 k( 93) = ( 0.0000000 1.1356388 0.2253032), wk = 0.0145985 k( 94) = ( 0.0000000 1.1356388 0.2574893), wk = 0.0145985 k( 95) = ( 0.0000000 1.1356388 0.2896755), wk = 0.0145985 k( 96) = ( 0.0000000 1.1356388 0.3218617), wk = 0.0145985 k( 97) = ( 0.0000000 1.1356388 0.3540478), wk = 0.0145985 k( 98) = ( 0.0000000 1.1356388 0.3862340), wk = 0.0145985 k( 99) = ( 0.0000000 1.1356388 0.4184202), wk = 0.0145985 k( 100) = ( 0.0000000 1.1356388 0.4506063), wk = 0.0145985 k( 101) = ( 0.0000000 1.1356388 0.4827925), wk = 0.0145985 k( 102) = ( 0.0000000 1.1356388 0.5149787), wk = 0.0145985 k( 103) = ( 0.0000000 1.1356388 0.5364361), wk = 0.0145985 k( 104) = ( -0.0300000 1.1356388 0.5364361), wk = 0.0145985 k( 105) = ( -0.0600000 1.1356388 0.5364361), wk = 0.0145985 k( 106) = ( -0.0900000 1.1356388 0.5364361), wk = 0.0145985 k( 107) = ( -0.1200000 1.1356388 0.5364361), wk = 0.0145985 k( 108) = ( -0.1500000 1.1356388 0.5364361), wk = 0.0145985 k( 109) = ( -0.1800000 1.1356388 0.5364361), wk = 0.0145985 k( 110) = ( -0.2100000 1.1356388 0.5364361), wk = 0.0145985 k( 111) = ( -0.2400000 1.1356388 0.5364361), wk = 0.0145985 k( 112) = ( -0.2700000 1.1356388 0.5364361), wk = 0.0145985 k( 113) = ( -0.3000000 1.1356388 0.5364361), wk = 0.0145985 k( 114) = ( -0.3300000 1.1356388 0.5364361), wk = 0.0145985 k( 115) = ( -0.3600000 1.1356388 0.5364361), wk = 0.0145985 k( 116) = ( -0.3900000 1.1356388 0.5364361), wk = 0.0145985 k( 117) = ( -0.4200000 1.1356388 0.5364361), wk = 0.0145985 k( 118) = ( -0.4500000 1.1356388 0.5364361), wk = 0.0145985 k( 119) = ( -0.4800000 1.1356388 0.5364361), wk = 0.0145985 k( 120) = ( -0.5000000 1.1356388 0.5364361), wk = 0.0145985 k( 121) = ( -0.4700000 1.0675005 0.5042500), wk = 0.0145985 k( 122) = ( -0.4400000 0.9993621 0.4720638), wk = 0.0145985 k( 123) = ( -0.4100000 0.9312238 0.4398776), wk = 0.0145985 k( 124) = ( -0.3800000 0.8630855 0.4076915), wk = 0.0145985 k( 125) = ( -0.3500000 0.7949472 0.3755053), wk = 0.0145985 k( 126) = ( -0.3200000 0.7268088 0.3433191), wk = 0.0145985 k( 127) = ( -0.2900000 0.6586705 0.3111330), wk = 0.0145985 k( 128) = ( -0.2600000 0.5905322 0.2789468), wk = 0.0145985 k( 129) = ( -0.2300000 0.5223938 0.2467606), wk = 0.0145985 k( 130) = ( -0.2000000 0.4542555 0.2145744), wk = 0.0145985 k( 131) = ( -0.1700000 0.3861172 0.1823883), wk = 0.0145985 k( 132) = ( -0.1400000 0.3179789 0.1502021), wk = 0.0145985 k( 133) = ( -0.1100000 0.2498405 0.1180159), wk = 0.0145985 k( 134) = ( -0.0800000 0.1817022 0.0858298), wk = 0.0145985 k( 135) = ( -0.0500000 0.1135639 0.0536436), wk = 0.0145985 k( 136) = ( -0.0200000 0.0454256 0.0214574), wk = 0.0145985 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0145985 Dense grid: 985569 G-vectors FFT dimensions: ( 96, 216, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.28 Mb ( 5147, 80) NL pseudopotentials 16.96 Mb ( 5147, 216) Each V/rho on FFT grid 1.58 Mb ( 103680) Each G-vector array 0.31 Mb ( 41064) G-vector shells 0.15 Mb ( 20109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.13 Mb ( 5147, 320) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.26 Mb ( 216, 80) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./csvo3.save/charge-density.dat Starting wfc are 228 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (245): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (245): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (245): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (245): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (245): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (245): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (245): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (245): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (245): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...