Program PWSCF v.5.4.0 starts on 2Jan2017 at 13:21:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 120 processors R & G space division: proc/nbgrp/npool/nimage = 120 Waiting for input... Reading input from standard input Warning: card &CELL 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 file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized file Ga.pbe-dn-rrkjus_psl.0.2.UPF: wavefunction(s) 4S 3D renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 Ni 2.952 374.666 C 2.744 60.710 Ga 3.118 589.405 O 2.536 24.284 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 7* 7 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 47 12 8353 4534 604 Max 72 48 13 8368 4572 615 Sum 8597 5739 1507 1003159 546233 72887 bravais-lattice index = 0 lattice parameter (alat) = 19.1699 a.u. unit-cell volume = 15977.1015 (a.u.)^3 number of atoms/cell = 99 number of atomic types = 4 number of electrons = 1036.00 number of Kohn-Sham states= 622 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 19.169864 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 1.224745 0.000000 ) a(3) = ( 0.000000 0.000000 1.851805 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.816497 0.000000 ) b(3) = ( 0.000000 0.000000 0.540014 ) PseudoPot. # 1 for Ni read from file: /pfs/home/waghmare/anuja/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /pfs/home/waghmare/anuja/pseudo/C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /pfs/home/waghmare/anuja/pseudo/Ga.pbe-dn-rrkjus_psl.0.2.UPF MD5 check sum: 4e775fc617800c9e50cef8def119d1fe Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1205 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for O read from file: /pfs/home/waghmare/anuja/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 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 Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C ( 1.00) Ga 13.00 69.72300 Ga( 1.00) O 6.00 15.99940 O ( 1.00) No symmetry 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 ) Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.1230482 0.3997131 0.0917901 ) 2 Ni tau( 2) = ( 0.1230482 1.0120856 0.0917901 ) 3 Ni tau( 3) = ( 0.6230482 0.3997131 0.0917901 ) 4 Ni tau( 4) = ( 0.6230482 1.0120856 0.0917901 ) 5 Ni tau( 5) = ( 0.3769518 0.3997131 0.0917901 ) 6 Ni tau( 6) = ( 0.3769518 1.0120856 0.0917901 ) 7 Ni tau( 7) = ( 0.8769518 0.3997131 0.0917901 ) 8 Ni tau( 8) = ( 0.8769518 1.0120856 0.0917901 ) 9 Ga tau( 9) = ( 0.0000000 0.1944272 0.1343007 ) 10 Ga tau( 10) = ( 0.0000000 0.8067996 0.1343007 ) 11 Ga tau( 11) = ( 0.5000000 0.1944272 0.1343007 ) 12 Ga tau( 12) = ( 0.5000000 0.8067996 0.1343007 ) 13 Ni tau( 13) = ( 0.2500000 0.2018342 0.1510924 ) 14 Ni tau( 14) = ( 0.2500000 0.8142067 0.1510924 ) 15 Ni tau( 15) = ( 0.7500000 0.2018342 0.1510924 ) 16 Ni tau( 16) = ( 0.7500000 0.8142067 0.1510924 ) 17 Ni tau( 17) = ( 0.1249333 0.0001251 0.2122741 ) 18 Ni tau( 18) = ( 0.1249333 0.6124976 0.2122741 ) 19 Ni tau( 19) = ( 0.6249333 0.0001251 0.2122741 ) 20 Ni tau( 20) = ( 0.6249333 0.6124976 0.2122741 ) 21 Ni tau( 21) = ( 0.3750667 0.0001251 0.2122741 ) 22 Ni tau( 22) = ( 0.3750667 0.6124976 0.2122741 ) 23 Ni tau( 23) = ( 0.8750667 0.0001251 0.2122741 ) 24 Ni tau( 24) = ( 0.8750667 0.6124976 0.2122741 ) 25 Ni tau( 25) = ( 0.0000000 0.4098433 0.2954466 ) 26 Ni tau( 26) = ( 0.0000000 1.0222158 0.2954466 ) 27 Ni tau( 27) = ( 0.5000000 0.4098433 0.2954466 ) 28 Ni tau( 28) = ( 0.5000000 1.0222158 0.2954466 ) 29 Ga tau( 29) = ( 0.2500000 0.4099087 0.2955761 ) 30 Ga tau( 30) = ( 0.2500000 1.0222812 0.2955761 ) 31 Ga tau( 31) = ( 0.7500000 0.4099087 0.2955761 ) 32 Ga tau( 32) = ( 0.7500000 1.0222812 0.2955761 ) 33 Ni tau( 33) = ( 0.1239786 0.2043567 0.3593159 ) 34 Ni tau( 34) = ( 0.1239786 0.8167291 0.3593159 ) 35 Ni tau( 35) = ( 0.6239786 0.2043567 0.3593159 ) 36 Ni tau( 36) = ( 0.6239786 0.8167291 0.3593159 ) 37 Ni tau( 37) = ( 0.3760214 0.2043567 0.3593159 ) 38 Ni tau( 38) = ( 0.3760214 0.8167291 0.3593159 ) 39 Ni tau( 39) = ( 0.8760214 0.2043567 0.3593159 ) 40 Ni tau( 40) = ( 0.8760214 0.8167291 0.3593159 ) 41 Ga tau( 41) = ( 0.0000000 0.0017356 0.4304578 ) 42 Ga tau( 42) = ( 0.0000000 0.6141081 0.4304578 ) 43 Ga tau( 43) = ( 0.5000000 0.0017356 0.4304578 ) 44 Ga tau( 44) = ( 0.5000000 0.6141081 0.4304578 ) 45 Ni tau( 45) = ( 0.2500000 0.0005084 0.4303569 ) 46 Ni tau( 46) = ( 0.2500000 0.6128808 0.4303569 ) 47 Ni tau( 47) = ( 0.7500000 0.0005084 0.4303569 ) 48 Ni tau( 48) = ( 0.7500000 0.6128808 0.4303569 ) 49 Ni tau( 49) = ( 0.1247151 0.4088671 0.5091484 ) 50 Ni tau( 50) = ( 0.1247151 1.0212396 0.5091484 ) 51 Ni tau( 51) = ( 0.6247151 0.4088671 0.5091484 ) 52 Ni tau( 52) = ( 0.6247151 1.0212396 0.5091484 ) 53 Ni tau( 53) = ( 0.3752849 0.4088671 0.5091484 ) 54 Ni tau( 54) = ( 0.3752849 1.0212396 0.5091484 ) 55 Ni tau( 55) = ( 0.8752849 0.4088671 0.5091484 ) 56 Ni tau( 56) = ( 0.8752849 1.0212396 0.5091484 ) 57 Ni tau( 57) = ( 0.0000000 0.2051939 0.5742917 ) 58 Ni tau( 58) = ( 0.0000000 0.8175663 0.5742917 ) 59 Ni tau( 59) = ( 0.5000000 0.2051939 0.5742917 ) 60 Ni tau( 60) = ( 0.5000000 0.8175663 0.5742917 ) 61 Ga tau( 61) = ( 0.2500000 0.2048008 0.5734764 ) 62 Ga tau( 62) = ( 0.2500000 0.8171732 0.5734764 ) 63 Ga tau( 63) = ( 0.7500000 0.2048008 0.5734764 ) 64 Ga tau( 64) = ( 0.7500000 0.8171732 0.5734764 ) 65 Ni tau( 65) = ( 0.1254924 -0.0013351 0.6454902 ) 66 Ni tau( 66) = ( 0.1254924 0.6110373 0.6454902 ) 67 Ni tau( 67) = ( 0.6254924 -0.0013351 0.6454902 ) 68 Ni tau( 68) = ( 0.6254924 0.6110373 0.6454902 ) 69 Ni tau( 69) = ( 0.3745076 -0.0013351 0.6454902 ) 70 Ni tau( 70) = ( 0.3745076 0.6110373 0.6454902 ) 71 Ni tau( 71) = ( 0.8745076 -0.0013351 0.6454902 ) 72 Ni tau( 72) = ( 0.8745076 0.6110373 0.6454902 ) 73 Ga tau( 73) = ( 0.0000000 0.4078221 0.7323994 ) 74 Ga tau( 74) = ( 0.0000000 1.0201946 0.7323994 ) 75 Ga tau( 75) = ( 0.5000000 0.4078221 0.7323994 ) 76 Ga tau( 76) = ( 0.5000000 1.0201946 0.7323994 ) 77 Ni tau( 77) = ( 0.2500000 0.4118782 0.7282470 ) 78 Ni tau( 78) = ( 0.2500000 1.0242506 0.7282470 ) 79 Ni tau( 79) = ( 0.7500000 0.4118782 0.7282470 ) 80 Ni tau( 80) = ( 0.7500000 1.0242506 0.7282470 ) 81 Ni tau( 81) = ( 0.1247180 0.2052605 0.7841515 ) 82 Ni tau( 82) = ( 0.1247180 0.8176330 0.7841515 ) 83 Ni tau( 83) = ( 0.6247180 0.2052605 0.7841515 ) 84 Ni tau( 84) = ( 0.6247180 0.8176330 0.7841515 ) 85 Ni tau( 85) = ( 0.3752180 0.2052605 0.7841515 ) 86 Ni tau( 86) = ( 0.3752180 0.8176330 0.7841515 ) 87 Ni tau( 87) = ( 0.8752180 0.2052605 0.7841515 ) 88 Ni tau( 88) = ( 0.8752180 0.8176330 0.7841515 ) 89 Ni tau( 89) = ( 0.3752820 0.2052605 0.7841515 ) 90 Ni tau( 90) = ( 0.3752820 0.8176330 0.7841515 ) 91 Ni tau( 91) = ( 0.8752820 0.2052605 0.7841515 ) 92 Ni tau( 92) = ( 0.8752820 0.8176330 0.7841515 ) 93 Ni tau( 93) = ( 0.0000000 0.0068633 0.8494072 ) 94 Ni tau( 94) = ( 0.0000000 0.6192357 0.8494072 ) 95 Ni tau( 95) = ( 0.5000000 0.0068633 0.8494072 ) 96 Ni tau( 96) = ( 0.5000000 0.6192357 0.8494072 ) 97 C tau( 97) = ( 0.5000002 0.5085328 0.9794070 ) 98 O tau( 98) = ( 0.5000003 0.4078220 0.9246249 ) 99 O tau( 99) = ( 0.5000003 0.6098999 1.0329649 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ni tau( 1) = ( 0.1230482 0.3263644 0.0495679 ) 2 Ni tau( 2) = ( 0.1230482 0.8263644 0.0495679 ) 3 Ni tau( 3) = ( 0.6230482 0.3263644 0.0495679 ) 4 Ni tau( 4) = ( 0.6230482 0.8263644 0.0495679 ) 5 Ni tau( 5) = ( 0.3769518 0.3263644 0.0495679 ) 6 Ni tau( 6) = ( 0.3769518 0.8263644 0.0495679 ) 7 Ni tau( 7) = ( 0.8769518 0.3263644 0.0495679 ) 8 Ni tau( 8) = ( 0.8769518 0.8263644 0.0495679 ) 9 Ga tau( 9) = ( 0.0000000 0.1587492 0.0725242 ) 10 Ga tau( 10) = ( 0.0000000 0.6587492 0.0725242 ) 11 Ga tau( 11) = ( 0.5000000 0.1587492 0.0725242 ) 12 Ga tau( 12) = ( 0.5000000 0.6587492 0.0725242 ) 13 Ni tau( 13) = ( 0.2500000 0.1647970 0.0815920 ) 14 Ni tau( 14) = ( 0.2500000 0.6647970 0.0815920 ) 15 Ni tau( 15) = ( 0.7500000 0.1647970 0.0815920 ) 16 Ni tau( 16) = ( 0.7500000 0.6647970 0.0815920 ) 17 Ni tau( 17) = ( 0.1249333 0.0001022 0.1146309 ) 18 Ni tau( 18) = ( 0.1249333 0.5001022 0.1146309 ) 19 Ni tau( 19) = ( 0.6249333 0.0001022 0.1146309 ) 20 Ni tau( 20) = ( 0.6249333 0.5001022 0.1146309 ) 21 Ni tau( 21) = ( 0.3750667 0.0001022 0.1146309 ) 22 Ni tau( 22) = ( 0.3750667 0.5001022 0.1146309 ) 23 Ni tau( 23) = ( 0.8750667 0.0001022 0.1146309 ) 24 Ni tau( 24) = ( 0.8750667 0.5001022 0.1146309 ) 25 Ni tau( 25) = ( 0.0000000 0.3346357 0.1595452 ) 26 Ni tau( 26) = ( 0.0000000 0.8346357 0.1595452 ) 27 Ni tau( 27) = ( 0.5000000 0.3346357 0.1595452 ) 28 Ni tau( 28) = ( 0.5000000 0.8346357 0.1595452 ) 29 Ga tau( 29) = ( 0.2500000 0.3346891 0.1596151 ) 30 Ga tau( 30) = ( 0.2500000 0.8346891 0.1596151 ) 31 Ga tau( 31) = ( 0.7500000 0.3346891 0.1596151 ) 32 Ga tau( 32) = ( 0.7500000 0.8346891 0.1596151 ) 33 Ni tau( 33) = ( 0.1239786 0.1668565 0.1940355 ) 34 Ni tau( 34) = ( 0.1239786 0.6668565 0.1940355 ) 35 Ni tau( 35) = ( 0.6239786 0.1668565 0.1940355 ) 36 Ni tau( 36) = ( 0.6239786 0.6668565 0.1940355 ) 37 Ni tau( 37) = ( 0.3760214 0.1668565 0.1940355 ) 38 Ni tau( 38) = ( 0.3760214 0.6668565 0.1940355 ) 39 Ni tau( 39) = ( 0.8760214 0.1668565 0.1940355 ) 40 Ni tau( 40) = ( 0.8760214 0.6668565 0.1940355 ) 41 Ga tau( 41) = ( 0.0000000 0.0014171 0.2324531 ) 42 Ga tau( 42) = ( 0.0000000 0.5014171 0.2324531 ) 43 Ga tau( 43) = ( 0.5000000 0.0014171 0.2324531 ) 44 Ga tau( 44) = ( 0.5000000 0.5014171 0.2324531 ) 45 Ni tau( 45) = ( 0.2500000 0.0004151 0.2323986 ) 46 Ni tau( 46) = ( 0.2500000 0.5004151 0.2323986 ) 47 Ni tau( 47) = ( 0.7500000 0.0004151 0.2323986 ) 48 Ni tau( 48) = ( 0.7500000 0.5004151 0.2323986 ) 49 Ni tau( 49) = ( 0.1247151 0.3338386 0.2749471 ) 50 Ni tau( 50) = ( 0.1247151 0.8338386 0.2749471 ) 51 Ni tau( 51) = ( 0.6247151 0.3338386 0.2749471 ) 52 Ni tau( 52) = ( 0.6247151 0.8338386 0.2749471 ) 53 Ni tau( 53) = ( 0.3752849 0.3338386 0.2749471 ) 54 Ni tau( 54) = ( 0.3752849 0.8338386 0.2749471 ) 55 Ni tau( 55) = ( 0.8752849 0.3338386 0.2749471 ) 56 Ni tau( 56) = ( 0.8752849 0.8338386 0.2749471 ) 57 Ni tau( 57) = ( 0.0000000 0.1675401 0.3101253 ) 58 Ni tau( 58) = ( 0.0000000 0.6675401 0.3101253 ) 59 Ni tau( 59) = ( 0.5000000 0.1675401 0.3101253 ) 60 Ni tau( 60) = ( 0.5000000 0.6675401 0.3101253 ) 61 Ga tau( 61) = ( 0.2500000 0.1672191 0.3096851 ) 62 Ga tau( 62) = ( 0.2500000 0.6672191 0.3096851 ) 63 Ga tau( 63) = ( 0.7500000 0.1672191 0.3096851 ) 64 Ga tau( 64) = ( 0.7500000 0.6672191 0.3096851 ) 65 Ni tau( 65) = ( 0.1254924 -0.0010901 0.3485735 ) 66 Ni tau( 66) = ( 0.1254924 0.4989099 0.3485735 ) 67 Ni tau( 67) = ( 0.6254924 -0.0010901 0.3485735 ) 68 Ni tau( 68) = ( 0.6254924 0.4989099 0.3485735 ) 69 Ni tau( 69) = ( 0.3745076 -0.0010901 0.3485735 ) 70 Ni tau( 70) = ( 0.3745076 0.4989099 0.3485735 ) 71 Ni tau( 71) = ( 0.8745076 -0.0010901 0.3485735 ) 72 Ni tau( 72) = ( 0.8745076 0.4989099 0.3485735 ) 73 Ga tau( 73) = ( 0.0000000 0.3329854 0.3955057 ) 74 Ga tau( 74) = ( 0.0000000 0.8329854 0.3955057 ) 75 Ga tau( 75) = ( 0.5000000 0.3329854 0.3955057 ) 76 Ga tau( 76) = ( 0.5000000 0.8329854 0.3955057 ) 77 Ni tau( 77) = ( 0.2500000 0.3362971 0.3932633 ) 78 Ni tau( 78) = ( 0.2500000 0.8362971 0.3932633 ) 79 Ni tau( 79) = ( 0.7500000 0.3362971 0.3932633 ) 80 Ni tau( 80) = ( 0.7500000 0.8362971 0.3932633 ) 81 Ni tau( 81) = ( 0.1247180 0.1675945 0.4234525 ) 82 Ni tau( 82) = ( 0.1247180 0.6675945 0.4234525 ) 83 Ni tau( 83) = ( 0.6247180 0.1675945 0.4234525 ) 84 Ni tau( 84) = ( 0.6247180 0.6675945 0.4234525 ) 85 Ni tau( 85) = ( 0.3752180 0.1675945 0.4234525 ) 86 Ni tau( 86) = ( 0.3752180 0.6675945 0.4234525 ) 87 Ni tau( 87) = ( 0.8752180 0.1675945 0.4234525 ) 88 Ni tau( 88) = ( 0.8752180 0.6675945 0.4234525 ) 89 Ni tau( 89) = ( 0.3752820 0.1675945 0.4234525 ) 90 Ni tau( 90) = ( 0.3752820 0.6675945 0.4234525 ) 91 Ni tau( 91) = ( 0.8752820 0.1675945 0.4234525 ) 92 Ni tau( 92) = ( 0.8752820 0.6675945 0.4234525 ) 93 Ni tau( 93) = ( 0.0000000 0.0056039 0.4586915 ) 94 Ni tau( 94) = ( 0.0000000 0.5056039 0.4586915 ) 95 Ni tau( 95) = ( 0.5000000 0.0056039 0.4586915 ) 96 Ni tau( 96) = ( 0.5000000 0.5056039 0.4586915 ) 97 C tau( 97) = ( 0.5000002 0.4152153 0.5288931 ) 98 O tau( 98) = ( 0.5000003 0.3329852 0.4993101 ) 99 O tau( 99) = ( 0.5000003 0.4979812 0.5578151 ) number of k points= 5 Fermi-Dirac smearing, width (Ry)= 0.0070 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222 k( 2) = ( 0.0000000 0.2721655 0.0000000), wk = 0.4444444 k( 3) = ( 0.3333333 0.0000000 0.0000000), wk = 0.4444444 k( 4) = ( 0.3333333 0.2721655 0.0000000), wk = 0.4444444 k( 5) = ( -0.3333333 0.2721655 0.0000000), wk = 0.4444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222 k( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 0.4444444 k( 3) = ( 0.3333333 0.0000000 0.0000000), wk = 0.4444444 k( 4) = ( 0.3333333 0.3333333 0.0000000), wk = 0.4444444 k( 5) = ( -0.3333333 0.3333333 0.0000000), wk = 0.4444444 Dense grid: 1003159 G-vectors FFT dimensions: ( 96, 120, 180) Smooth grid: 546233 G-vectors FFT dimensions: ( 80, 96, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.55 Mb ( 585, 622) NL pseudopotentials 15.64 Mb ( 585, 1752) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.06 Mb ( 8355) G-vector shells 0.03 Mb ( 4070) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 16.63 Mb ( 1752, 622) Arrays for rho mixing 2.81 Mb ( 23040, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.002309 starting charge 1035.90600, renormalised to 1036.00000 negative rho (up, down): 2.309E-03 0.000E+00 Starting wfc are 648 randomized atomic wfcs total cpu time spent up to now is 17.9 secs per-process dynamical memory: 151.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.10 CG style diagonalization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (181): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...