Program PWSCF v.5.1.1 starts on 19Jul2015 at 23:27:33 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 10 3 926 402 67 Max 19 11 4 931 421 76 Sum 875 507 155 44575 19717 3439 bravais-lattice index = 14 lattice parameter (alat) = 5.2714 a.u. unit-cell volume = 453.0194 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.271391 celldm(2)= 1.219179 celldm(3)= 2.536727 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 1.219179 0.000000 ) a(3) = ( 0.000000 0.000000 2.536727 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.820224 -0.000000 ) b(3) = ( 0.000000 0.000000 0.394209 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 164 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.0985522), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 -0.1971044), wk = 0.0031250 k( 4) = ( 0.0000000 0.1025280 -0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1025280 0.0985522), wk = 0.0062500 k( 6) = ( 0.0000000 0.1025280 -0.1971044), wk = 0.0062500 k( 7) = ( 0.0000000 0.2050560 -0.0000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.2050560 0.0985522), wk = 0.0062500 k( 9) = ( 0.0000000 0.2050560 -0.1971044), wk = 0.0062500 k( 10) = ( 0.0000000 0.3075840 -0.0000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.3075840 0.0985522), wk = 0.0062500 k( 12) = ( 0.0000000 0.3075840 -0.1971044), wk = 0.0062500 k( 13) = ( 0.0000000 -0.4101120 0.0000000), wk = 0.0031250 k( 14) = ( 0.0000000 -0.4101120 0.0985522), wk = 0.0062500 k( 15) = ( 0.0000000 -0.4101120 -0.1971044), wk = 0.0031250 k( 16) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0062500 k( 17) = ( 0.1000000 -0.0000000 0.0985522), wk = 0.0062500 k( 18) = ( 0.1000000 -0.0000000 -0.1971044), wk = 0.0062500 k( 19) = ( 0.1000000 0.1025280 -0.0000000), wk = 0.0062500 k( 20) = ( 0.1000000 0.1025280 0.0985522), wk = 0.0062500 k( 21) = ( 0.1000000 0.1025280 -0.1971044), wk = 0.0062500 k( 22) = ( 0.1000000 0.2050560 -0.0000000), wk = 0.0062500 k( 23) = ( 0.1000000 0.2050560 0.0985522), wk = 0.0062500 k( 24) = ( 0.1000000 0.2050560 -0.1971044), wk = 0.0062500 k( 25) = ( 0.1000000 0.3075840 -0.0000000), wk = 0.0062500 k( 26) = ( 0.1000000 0.3075840 0.0985522), wk = 0.0062500 k( 27) = ( 0.1000000 0.3075840 -0.1971044), wk = 0.0062500 k( 28) = ( 0.1000000 -0.4101120 0.0000000), wk = 0.0062500 k( 29) = ( 0.1000000 -0.4101120 0.0985522), wk = 0.0062500 k( 30) = ( 0.1000000 -0.4101120 -0.1971044), wk = 0.0062500 k( 31) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0062500 k( 32) = ( 0.2000000 -0.0000000 0.0985522), wk = 0.0062500 k( 33) = ( 0.2000000 -0.0000000 -0.1971044), wk = 0.0062500 k( 34) = ( 0.2000000 0.1025280 -0.0000000), wk = 0.0062500 k( 35) = ( 0.2000000 0.1025280 0.0985522), wk = 0.0062500 k( 36) = ( 0.2000000 0.1025280 -0.1971044), wk = 0.0062500 k( 37) = ( 0.2000000 0.2050560 -0.0000000), wk = 0.0062500 k( 38) = ( 0.2000000 0.2050560 0.0985522), wk = 0.0062500 k( 39) = ( 0.2000000 0.2050560 -0.1971044), wk = 0.0062500 k( 40) = ( 0.2000000 0.3075840 -0.0000000), wk = 0.0062500 k( 41) = ( 0.2000000 0.3075840 0.0985522), wk = 0.0062500 k( 42) = ( 0.2000000 0.3075840 -0.1971044), wk = 0.0062500 k( 43) = ( 0.2000000 -0.4101120 0.0000000), wk = 0.0062500 k( 44) = ( 0.2000000 -0.4101120 0.0985522), wk = 0.0062500 k( 45) = ( 0.2000000 -0.4101120 -0.1971044), wk = 0.0062500 k( 46) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0062500 k( 47) = ( 0.3000000 -0.0000000 0.0985522), wk = 0.0062500 k( 48) = ( 0.3000000 -0.0000000 -0.1971044), wk = 0.0062500 k( 49) = ( 0.3000000 0.1025280 -0.0000000), wk = 0.0062500 k( 50) = ( 0.3000000 0.1025280 0.0985522), wk = 0.0062500 k( 51) = ( 0.3000000 0.1025280 -0.1971044), wk = 0.0062500 k( 52) = ( 0.3000000 0.2050560 -0.0000000), wk = 0.0062500 k( 53) = ( 0.3000000 0.2050560 0.0985522), wk = 0.0062500 k( 54) = ( 0.3000000 0.2050560 -0.1971044), wk = 0.0062500 k( 55) = ( 0.3000000 0.3075840 -0.0000000), wk = 0.0062500 k( 56) = ( 0.3000000 0.3075840 0.0985522), wk = 0.0062500 k( 57) = ( 0.3000000 0.3075840 -0.1971044), wk = 0.0062500 k( 58) = ( 0.3000000 -0.4101120 0.0000000), wk = 0.0062500 k( 59) = ( 0.3000000 -0.4101120 0.0985522), wk = 0.0062500 k( 60) = ( 0.3000000 -0.4101120 -0.1971044), wk = 0.0062500 k( 61) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0062500 k( 62) = ( 0.4000000 -0.0000000 0.0985522), wk = 0.0062500 k( 63) = ( 0.4000000 -0.0000000 -0.1971044), wk = 0.0062500 k( 64) = ( 0.4000000 0.1025280 -0.0000000), wk = 0.0062500 k( 65) = ( 0.4000000 0.1025280 0.0985522), wk = 0.0062500 k( 66) = ( 0.4000000 0.1025280 -0.1971044), wk = 0.0062500 k( 67) = ( 0.4000000 0.2050560 -0.0000000), wk = 0.0062500 k( 68) = ( 0.4000000 0.2050560 0.0985522), wk = 0.0062500 k( 69) = ( 0.4000000 0.2050560 -0.1971044), wk = 0.0062500 k( 70) = ( 0.4000000 0.3075840 -0.0000000), wk = 0.0062500 k( 71) = ( 0.4000000 0.3075840 0.0985522), wk = 0.0062500 k( 72) = ( 0.4000000 0.3075840 -0.1971044), wk = 0.0062500 k( 73) = ( 0.4000000 -0.4101120 0.0000000), wk = 0.0062500 k( 74) = ( 0.4000000 -0.4101120 0.0985522), wk = 0.0062500 k( 75) = ( 0.4000000 -0.4101120 -0.1971044), wk = 0.0062500 k( 76) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0031250 k( 77) = ( -0.5000000 0.0000000 0.0985522), wk = 0.0062500 k( 78) = ( -0.5000000 0.0000000 -0.1971044), wk = 0.0031250 k( 79) = ( -0.5000000 0.1025280 0.0000000), wk = 0.0062500 k( 80) = ( -0.5000000 0.1025280 0.0985522), wk = 0.0062500 k( 81) = ( -0.5000000 0.1025280 -0.1971044), wk = 0.0062500 k( 82) = ( -0.5000000 0.2050560 0.0000000), wk = 0.0062500 k( 83) = ( -0.5000000 0.2050560 0.0985522), wk = 0.0062500 k( 84) = ( -0.5000000 0.2050560 -0.1971044), wk = 0.0062500 k( 85) = ( -0.5000000 0.3075840 0.0000000), wk = 0.0062500 k( 86) = ( -0.5000000 0.3075840 0.0985522), wk = 0.0062500 k( 87) = ( -0.5000000 0.3075840 -0.1971044), wk = 0.0062500 k( 88) = ( -0.5000000 -0.4101120 0.0000000), wk = 0.0031250 k( 89) = ( -0.5000000 -0.4101120 0.0985522), wk = 0.0062500 k( 90) = ( -0.5000000 -0.4101120 -0.1971044), wk = 0.0031250 k( 91) = ( 0.0000000 -0.1025280 0.0985522), wk = 0.0062500 k( 92) = ( 0.0000000 -0.2050560 0.0985522), wk = 0.0062500 k( 93) = ( 0.0000000 -0.3075840 0.0985522), wk = 0.0062500 k( 94) = ( -0.1000000 0.0000000 0.0985522), wk = 0.0062500 k( 95) = ( -0.1000000 0.1025280 -0.0000000), wk = 0.0062500 k( 96) = ( -0.1000000 -0.1025280 0.0985522), wk = 0.0062500 k( 97) = ( -0.1000000 0.1025280 -0.0985522), wk = 0.0062500 k( 98) = ( 0.1000000 -0.1025280 -0.0985522), wk = 0.0062500 k( 99) = ( -0.1000000 0.1025280 0.1971044), wk = 0.0062500 k( 100) = ( -0.1000000 0.2050560 -0.0000000), wk = 0.0062500 k( 101) = ( -0.1000000 -0.2050560 0.0985522), wk = 0.0062500 k( 102) = ( -0.1000000 0.2050560 -0.0985522), wk = 0.0062500 k( 103) = ( 0.1000000 -0.2050560 -0.0985522), wk = 0.0062500 k( 104) = ( -0.1000000 0.2050560 0.1971044), wk = 0.0062500 k( 105) = ( -0.1000000 0.3075840 -0.0000000), wk = 0.0062500 k( 106) = ( -0.1000000 -0.3075840 0.0985522), wk = 0.0062500 k( 107) = ( -0.1000000 0.3075840 -0.0985522), wk = 0.0062500 k( 108) = ( 0.1000000 -0.3075840 -0.0985522), wk = 0.0062500 k( 109) = ( -0.1000000 0.3075840 0.1971044), wk = 0.0062500 k( 110) = ( -0.1000000 0.4101120 0.0985522), wk = 0.0062500 k( 111) = ( -0.2000000 0.0000000 0.0985522), wk = 0.0062500 k( 112) = ( -0.2000000 0.1025280 0.0000000), wk = 0.0062500 k( 113) = ( -0.2000000 -0.1025280 0.0985522), wk = 0.0062500 k( 114) = ( -0.2000000 0.1025280 -0.0985522), wk = 0.0062500 k( 115) = ( 0.2000000 -0.1025280 -0.0985522), wk = 0.0062500 k( 116) = ( -0.2000000 0.1025280 0.1971044), wk = 0.0062500 k( 117) = ( -0.2000000 0.2050560 -0.0000000), wk = 0.0062500 k( 118) = ( -0.2000000 -0.2050560 0.0985522), wk = 0.0062500 k( 119) = ( -0.2000000 0.2050560 -0.0985522), wk = 0.0062500 k( 120) = ( 0.2000000 -0.2050560 -0.0985522), wk = 0.0062500 k( 121) = ( -0.2000000 0.2050560 0.1971044), wk = 0.0062500 k( 122) = ( -0.2000000 0.3075840 -0.0000000), wk = 0.0062500 k( 123) = ( -0.2000000 -0.3075840 0.0985522), wk = 0.0062500 k( 124) = ( -0.2000000 0.3075840 -0.0985522), wk = 0.0062500 k( 125) = ( 0.2000000 -0.3075840 -0.0985522), wk = 0.0062500 k( 126) = ( -0.2000000 0.3075840 0.1971044), wk = 0.0062500 k( 127) = ( -0.2000000 0.4101120 0.0985522), wk = 0.0062500 k( 128) = ( -0.3000000 0.0000000 0.0985522), wk = 0.0062500 k( 129) = ( -0.3000000 0.1025280 0.0000000), wk = 0.0062500 k( 130) = ( -0.3000000 -0.1025280 0.0985522), wk = 0.0062500 k( 131) = ( -0.3000000 0.1025280 -0.0985522), wk = 0.0062500 k( 132) = ( 0.3000000 -0.1025280 -0.0985522), wk = 0.0062500 k( 133) = ( -0.3000000 0.1025280 0.1971044), wk = 0.0062500 k( 134) = ( -0.3000000 0.2050560 0.0000000), wk = 0.0062500 k( 135) = ( -0.3000000 -0.2050560 0.0985522), wk = 0.0062500 k( 136) = ( -0.3000000 0.2050560 -0.0985522), wk = 0.0062500 k( 137) = ( 0.3000000 -0.2050560 -0.0985522), wk = 0.0062500 k( 138) = ( -0.3000000 0.2050560 0.1971044), wk = 0.0062500 k( 139) = ( -0.3000000 0.3075840 -0.0000000), wk = 0.0062500 k( 140) = ( -0.3000000 -0.3075840 0.0985522), wk = 0.0062500 k( 141) = ( -0.3000000 0.3075840 -0.0985522), wk = 0.0062500 k( 142) = ( 0.3000000 -0.3075840 -0.0985522), wk = 0.0062500 k( 143) = ( -0.3000000 0.3075840 0.1971044), wk = 0.0062500 k( 144) = ( -0.3000000 0.4101120 0.0985522), wk = 0.0062500 k( 145) = ( -0.4000000 0.0000000 0.0985522), wk = 0.0062500 k( 146) = ( -0.4000000 0.1025280 0.0000000), wk = 0.0062500 k( 147) = ( -0.4000000 -0.1025280 0.0985522), wk = 0.0062500 k( 148) = ( -0.4000000 0.1025280 -0.0985522), wk = 0.0062500 k( 149) = ( 0.4000000 -0.1025280 -0.0985522), wk = 0.0062500 k( 150) = ( -0.4000000 0.1025280 0.1971044), wk = 0.0062500 k( 151) = ( -0.4000000 0.2050560 0.0000000), wk = 0.0062500 k( 152) = ( -0.4000000 -0.2050560 0.0985522), wk = 0.0062500 k( 153) = ( -0.4000000 0.2050560 -0.0985522), wk = 0.0062500 k( 154) = ( 0.4000000 -0.2050560 -0.0985522), wk = 0.0062500 k( 155) = ( -0.4000000 0.2050560 0.1971044), wk = 0.0062500 k( 156) = ( -0.4000000 0.3075840 0.0000000), wk = 0.0062500 k( 157) = ( -0.4000000 -0.3075840 0.0985522), wk = 0.0062500 k( 158) = ( -0.4000000 0.3075840 -0.0985522), wk = 0.0062500 k( 159) = ( 0.4000000 -0.3075840 -0.0985522), wk = 0.0062500 k( 160) = ( -0.4000000 0.3075840 0.1971044), wk = 0.0062500 k( 161) = ( -0.4000000 0.4101120 0.0985522), wk = 0.0062500 k( 162) = ( 0.5000000 -0.1025280 0.0985522), wk = 0.0062500 k( 163) = ( 0.5000000 -0.2050560 0.0985522), wk = 0.0062500 k( 164) = ( 0.5000000 -0.3075840 0.0985522), wk = 0.0062500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0031250 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0062500 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0062500 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0062500 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0062500 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0062500 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0062500 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0031250 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0062500 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0031250 k( 16) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0062500 k( 17) = ( 0.1000000 -0.0000000 0.2500000), wk = 0.0062500 k( 18) = ( 0.1000000 -0.0000000 -0.5000000), wk = 0.0062500 k( 19) = ( 0.1000000 0.1250000 0.0000000), wk = 0.0062500 k( 20) = ( 0.1000000 0.1250000 0.2500000), wk = 0.0062500 k( 21) = ( 0.1000000 0.1250000 -0.5000000), wk = 0.0062500 k( 22) = ( 0.1000000 0.2500000 0.0000000), wk = 0.0062500 k( 23) = ( 0.1000000 0.2500000 0.2500000), wk = 0.0062500 k( 24) = ( 0.1000000 0.2500000 -0.5000000), wk = 0.0062500 k( 25) = ( 0.1000000 0.3750000 0.0000000), wk = 0.0062500 k( 26) = ( 0.1000000 0.3750000 0.2500000), wk = 0.0062500 k( 27) = ( 0.1000000 0.3750000 -0.5000000), wk = 0.0062500 k( 28) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0062500 k( 29) = ( 0.1000000 -0.5000000 0.2500000), wk = 0.0062500 k( 30) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0062500 k( 31) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0062500 k( 32) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0062500 k( 33) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0062500 k( 34) = ( 0.2000000 0.1250000 0.0000000), wk = 0.0062500 k( 35) = ( 0.2000000 0.1250000 0.2500000), wk = 0.0062500 k( 36) = ( 0.2000000 0.1250000 -0.5000000), wk = 0.0062500 k( 37) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0062500 k( 38) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0062500 k( 39) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0062500 k( 40) = ( 0.2000000 0.3750000 -0.0000000), wk = 0.0062500 k( 41) = ( 0.2000000 0.3750000 0.2500000), wk = 0.0062500 k( 42) = ( 0.2000000 0.3750000 -0.5000000), wk = 0.0062500 k( 43) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0062500 k( 44) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0062500 k( 45) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0062500 k( 46) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0062500 k( 47) = ( 0.3000000 0.0000000 0.2500000), wk = 0.0062500 k( 48) = ( 0.3000000 0.0000000 -0.5000000), wk = 0.0062500 k( 49) = ( 0.3000000 0.1250000 0.0000000), wk = 0.0062500 k( 50) = ( 0.3000000 0.1250000 0.2500000), wk = 0.0062500 k( 51) = ( 0.3000000 0.1250000 -0.5000000), wk = 0.0062500 k( 52) = ( 0.3000000 0.2500000 0.0000000), wk = 0.0062500 k( 53) = ( 0.3000000 0.2500000 0.2500000), wk = 0.0062500 k( 54) = ( 0.3000000 0.2500000 -0.5000000), wk = 0.0062500 k( 55) = ( 0.3000000 0.3750000 0.0000000), wk = 0.0062500 k( 56) = ( 0.3000000 0.3750000 0.2500000), wk = 0.0062500 k( 57) = ( 0.3000000 0.3750000 -0.5000000), wk = 0.0062500 k( 58) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0062500 k( 59) = ( 0.3000000 -0.5000000 0.2500000), wk = 0.0062500 k( 60) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.0062500 k( 61) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0062500 k( 62) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0062500 k( 63) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0062500 k( 64) = ( 0.4000000 0.1250000 0.0000000), wk = 0.0062500 k( 65) = ( 0.4000000 0.1250000 0.2500000), wk = 0.0062500 k( 66) = ( 0.4000000 0.1250000 -0.5000000), wk = 0.0062500 k( 67) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0062500 k( 68) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0062500 k( 69) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0062500 k( 70) = ( 0.4000000 0.3750000 0.0000000), wk = 0.0062500 k( 71) = ( 0.4000000 0.3750000 0.2500000), wk = 0.0062500 k( 72) = ( 0.4000000 0.3750000 -0.5000000), wk = 0.0062500 k( 73) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0062500 k( 74) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0062500 k( 75) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0062500 k( 76) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0031250 k( 77) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0062500 k( 78) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0031250 k( 79) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0062500 k( 80) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0062500 k( 81) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0062500 k( 82) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0062500 k( 83) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0062500 k( 84) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0062500 k( 85) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0062500 k( 86) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0062500 k( 87) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0062500 k( 88) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 89) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0062500 k( 90) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0031250 k( 91) = ( 0.0000000 -0.1250000 0.2500000), wk = 0.0062500 k( 92) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0062500 k( 93) = ( 0.0000000 -0.3750000 0.2500000), wk = 0.0062500 k( 94) = ( -0.1000000 0.0000000 0.2500000), wk = 0.0062500 k( 95) = ( -0.1000000 0.1250000 -0.0000000), wk = 0.0062500 k( 96) = ( -0.1000000 -0.1250000 0.2500000), wk = 0.0062500 k( 97) = ( -0.1000000 0.1250000 -0.2500000), wk = 0.0062500 k( 98) = ( 0.1000000 -0.1250000 -0.2500000), wk = 0.0062500 k( 99) = ( -0.1000000 0.1250000 0.5000000), wk = 0.0062500 k( 100) = ( -0.1000000 0.2500000 -0.0000000), wk = 0.0062500 k( 101) = ( -0.1000000 -0.2500000 0.2500000), wk = 0.0062500 k( 102) = ( -0.1000000 0.2500000 -0.2500000), wk = 0.0062500 k( 103) = ( 0.1000000 -0.2500000 -0.2500000), wk = 0.0062500 k( 104) = ( -0.1000000 0.2500000 0.5000000), wk = 0.0062500 k( 105) = ( -0.1000000 0.3750000 -0.0000000), wk = 0.0062500 k( 106) = ( -0.1000000 -0.3750000 0.2500000), wk = 0.0062500 k( 107) = ( -0.1000000 0.3750000 -0.2500000), wk = 0.0062500 k( 108) = ( 0.1000000 -0.3750000 -0.2500000), wk = 0.0062500 k( 109) = ( -0.1000000 0.3750000 0.5000000), wk = 0.0062500 k( 110) = ( -0.1000000 0.5000000 0.2500000), wk = 0.0062500 k( 111) = ( -0.2000000 0.0000000 0.2500000), wk = 0.0062500 k( 112) = ( -0.2000000 0.1250000 -0.0000000), wk = 0.0062500 k( 113) = ( -0.2000000 -0.1250000 0.2500000), wk = 0.0062500 k( 114) = ( -0.2000000 0.1250000 -0.2500000), wk = 0.0062500 k( 115) = ( 0.2000000 -0.1250000 -0.2500000), wk = 0.0062500 k( 116) = ( -0.2000000 0.1250000 0.5000000), wk = 0.0062500 k( 117) = ( -0.2000000 0.2500000 -0.0000000), wk = 0.0062500 k( 118) = ( -0.2000000 -0.2500000 0.2500000), wk = 0.0062500 k( 119) = ( -0.2000000 0.2500000 -0.2500000), wk = 0.0062500 k( 120) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0062500 k( 121) = ( -0.2000000 0.2500000 0.5000000), wk = 0.0062500 k( 122) = ( -0.2000000 0.3750000 -0.0000000), wk = 0.0062500 k( 123) = ( -0.2000000 -0.3750000 0.2500000), wk = 0.0062500 k( 124) = ( -0.2000000 0.3750000 -0.2500000), wk = 0.0062500 k( 125) = ( 0.2000000 -0.3750000 -0.2500000), wk = 0.0062500 k( 126) = ( -0.2000000 0.3750000 0.5000000), wk = 0.0062500 k( 127) = ( -0.2000000 0.5000000 0.2500000), wk = 0.0062500 k( 128) = ( -0.3000000 0.0000000 0.2500000), wk = 0.0062500 k( 129) = ( -0.3000000 0.1250000 -0.0000000), wk = 0.0062500 k( 130) = ( -0.3000000 -0.1250000 0.2500000), wk = 0.0062500 k( 131) = ( -0.3000000 0.1250000 -0.2500000), wk = 0.0062500 k( 132) = ( 0.3000000 -0.1250000 -0.2500000), wk = 0.0062500 k( 133) = ( -0.3000000 0.1250000 0.5000000), wk = 0.0062500 k( 134) = ( -0.3000000 0.2500000 -0.0000000), wk = 0.0062500 k( 135) = ( -0.3000000 -0.2500000 0.2500000), wk = 0.0062500 k( 136) = ( -0.3000000 0.2500000 -0.2500000), wk = 0.0062500 k( 137) = ( 0.3000000 -0.2500000 -0.2500000), wk = 0.0062500 k( 138) = ( -0.3000000 0.2500000 0.5000000), wk = 0.0062500 k( 139) = ( -0.3000000 0.3750000 -0.0000000), wk = 0.0062500 k( 140) = ( -0.3000000 -0.3750000 0.2500000), wk = 0.0062500 k( 141) = ( -0.3000000 0.3750000 -0.2500000), wk = 0.0062500 k( 142) = ( 0.3000000 -0.3750000 -0.2500000), wk = 0.0062500 k( 143) = ( -0.3000000 0.3750000 0.5000000), wk = 0.0062500 k( 144) = ( -0.3000000 0.5000000 0.2500000), wk = 0.0062500 k( 145) = ( -0.4000000 0.0000000 0.2500000), wk = 0.0062500 k( 146) = ( -0.4000000 0.1250000 -0.0000000), wk = 0.0062500 k( 147) = ( -0.4000000 -0.1250000 0.2500000), wk = 0.0062500 k( 148) = ( -0.4000000 0.1250000 -0.2500000), wk = 0.0062500 k( 149) = ( 0.4000000 -0.1250000 -0.2500000), wk = 0.0062500 k( 150) = ( -0.4000000 0.1250000 0.5000000), wk = 0.0062500 k( 151) = ( -0.4000000 0.2500000 -0.0000000), wk = 0.0062500 k( 152) = ( -0.4000000 -0.2500000 0.2500000), wk = 0.0062500 k( 153) = ( -0.4000000 0.2500000 -0.2500000), wk = 0.0062500 k( 154) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0062500 k( 155) = ( -0.4000000 0.2500000 0.5000000), wk = 0.0062500 k( 156) = ( -0.4000000 0.3750000 -0.0000000), wk = 0.0062500 k( 157) = ( -0.4000000 -0.3750000 0.2500000), wk = 0.0062500 k( 158) = ( -0.4000000 0.3750000 -0.2500000), wk = 0.0062500 k( 159) = ( 0.4000000 -0.3750000 -0.2500000), wk = 0.0062500 k( 160) = ( -0.4000000 0.3750000 0.5000000), wk = 0.0062500 k( 161) = ( -0.4000000 0.5000000 0.2500000), wk = 0.0062500 k( 162) = ( 0.5000000 -0.1250000 0.2500000), wk = 0.0062500 k( 163) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0062500 k( 164) = ( 0.5000000 -0.3750000 0.2500000), wk = 0.0062500 Dense grid: 44575 G-vectors FFT dimensions: ( 32, 40, 80) Smooth grid: 19717 G-vectors FFT dimensions: ( 24, 30, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 132, 58) NL pseudopotentials 0.14 Mb ( 66, 140) Each V/rho on FFT grid 0.04 Mb ( 2560) Each G-vector array 0.01 Mb ( 928) G-vector shells 0.00 Mb ( 473) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 132, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.25 Mb ( 140, 2, 58) Arrays for rho mixing 0.31 Mb ( 2560, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.99094, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 46.0 secs per-process dynamical memory: 39.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 105.3 secs total energy = -210.92519618 Ry Harris-Foulkes estimate = -212.74111958 Ry estimated scf accuracy < 4.32069315 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-03, avg # of iterations = 1.1 total cpu time spent up to now is 130.8 secs total energy = -210.57679995 Ry Harris-Foulkes estimate = -211.69214191 Ry estimated scf accuracy < 4.44532566 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-03, avg # of iterations = 1.4 total cpu time spent up to now is 156.9 secs total energy = -211.28942992 Ry Harris-Foulkes estimate = -211.54329250 Ry estimated scf accuracy < 1.03462000 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 2.9 total cpu time spent up to now is 188.7 secs total energy = -211.36288443 Ry Harris-Foulkes estimate = -211.42186205 Ry estimated scf accuracy < 0.32359496 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 3.7 total cpu time spent up to now is 231.6 secs total energy = -211.44206874 Ry Harris-Foulkes estimate = -211.45978595 Ry estimated scf accuracy < 0.06438189 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 4.2 negative rho (up, down): 8.917E-05 0.000E+00 total cpu time spent up to now is 269.8 secs total energy = -211.43721181 Ry Harris-Foulkes estimate = -211.45114616 Ry estimated scf accuracy < 0.05643517 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.9 negative rho (up, down): 1.040E-03 0.000E+00 total cpu time spent up to now is 304.8 secs total energy = -211.45073430 Ry Harris-Foulkes estimate = -211.44920087 Ry estimated scf accuracy < 0.01297670 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 4.9 negative rho (up, down): 3.177E-03 0.000E+00 total cpu time spent up to now is 350.0 secs total energy = -211.44774644 Ry Harris-Foulkes estimate = -211.45320019 Ry estimated scf accuracy < 0.02934919 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 1.8 negative rho (up, down): 6.718E-03 0.000E+00 total cpu time spent up to now is 377.1 secs total energy = -211.45016131 Ry Harris-Foulkes estimate = -211.44988574 Ry estimated scf accuracy < 0.00179617 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 5.0 negative rho (up, down): 7.254E-03 0.000E+00 total cpu time spent up to now is 449.3 secs total energy = -211.45188132 Ry Harris-Foulkes estimate = -211.45174672 Ry estimated scf accuracy < 0.00206620 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 1.0 negative rho (up, down): 6.629E-03 0.000E+00 total cpu time spent up to now is 473.9 secs total energy = -211.45191464 Ry Harris-Foulkes estimate = -211.45193061 Ry estimated scf accuracy < 0.00182856 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 1.0 negative rho (up, down): 3.734E-03 0.000E+00 total cpu time spent up to now is 498.6 secs total energy = -211.45049295 Ry Harris-Foulkes estimate = -211.45194426 Ry estimated scf accuracy < 0.00253400 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 2.3 negative rho (up, down): 1.638E-03 0.000E+00 total cpu time spent up to now is 530.0 secs total energy = -211.44920781 Ry Harris-Foulkes estimate = -211.45076328 Ry estimated scf accuracy < 0.00170680 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-06, avg # of iterations = 2.4 negative rho (up, down): 8.427E-04 0.000E+00 total cpu time spent up to now is 562.6 secs total energy = -211.44602785 Ry Harris-Foulkes estimate = -211.44959510 Ry estimated scf accuracy < 0.00090506 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 3.0 negative rho (up, down): 9.509E-03 0.000E+00 total cpu time spent up to now is 604.3 secs total energy = -211.44624130 Ry Harris-Foulkes estimate = -211.44750609 Ry estimated scf accuracy < 0.00103318 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 3.3 negative rho (up, down): 1.976E-03 0.000E+00 total cpu time spent up to now is 653.2 secs total energy = -211.44559711 Ry Harris-Foulkes estimate = -211.45248168 Ry estimated scf accuracy < 0.00149750 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 3.2 negative rho (up, down): 1.204E-03 0.000E+00 total cpu time spent up to now is 698.4 secs total energy = -211.43809842 Ry Harris-Foulkes estimate = -211.44910665 Ry estimated scf accuracy < 0.00079622 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 3.0 negative rho (up, down): 1.268E-03 0.000E+00 total cpu time spent up to now is 746.2 secs total energy = -211.44216727 Ry Harris-Foulkes estimate = -211.44298384 Ry estimated scf accuracy < 0.00275920 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 2.0 negative rho (up, down): 1.278E-03 0.000E+00 total cpu time spent up to now is 774.5 secs total energy = -211.44474829 Ry Harris-Foulkes estimate = -211.44219557 Ry estimated scf accuracy < 0.00312564 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 2.3 negative rho (up, down): 1.137E-02 0.000E+00 total cpu time spent up to now is 809.7 secs total energy = -211.44204850 Ry Harris-Foulkes estimate = -211.44530087 Ry estimated scf accuracy < 0.00170933 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 4.0 negative rho (up, down): 7.946E-02 0.000E+00 total cpu time spent up to now is 866.6 secs total energy = -211.45921618 Ry Harris-Foulkes estimate = -211.45271846 Ry estimated scf accuracy < 0.00142247 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 4.0 negative rho (up, down): 1.963E-03 0.000E+00 total cpu time spent up to now is 921.3 secs total energy = -211.37298788 Ry Harris-Foulkes estimate = -211.46464675 Ry estimated scf accuracy < 0.00060663 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.0 negative rho (up, down): 1.221E-02 0.000E+00 total cpu time spent up to now is 981.6 secs total energy = -211.43153895 Ry Harris-Foulkes estimate = -211.43839283 Ry estimated scf accuracy < 0.00478111 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.0 negative rho (up, down): 2.182E-02 0.000E+00 total cpu time spent up to now is 1043.2 secs total energy = -211.45578330 Ry Harris-Foulkes estimate = -211.45291938 Ry estimated scf accuracy < 0.00151146 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.9 negative rho (up, down): 1.209E-01 0.000E+00 total cpu time spent up to now is 1093.2 secs total energy = -211.46532859 Ry Harris-Foulkes estimate = -211.45806215 Ry estimated scf accuracy < 0.00514020 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.3 negative rho (up, down): 1.665E-01 0.000E+00 total cpu time spent up to now is 1140.8 secs total energy = -211.47785958 Ry Harris-Foulkes estimate = -211.46622215 Ry estimated scf accuracy < 0.00526783 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.0 negative rho (up, down): 2.199E-01 0.000E+00 total cpu time spent up to now is 1192.7 secs total energy = -211.51174648 Ry Harris-Foulkes estimate = -211.48275235 Ry estimated scf accuracy < 0.03388070 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.9 negative rho (up, down): 1.624E-01 0.000E+00 total cpu time spent up to now is 1244.8 secs total energy = -211.47607290 Ry Harris-Foulkes estimate = -211.51624098 Ry estimated scf accuracy < 0.08238970 Ry iteration # 29 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.5 negative rho (up, down): 1.304E-01 0.000E+00 total cpu time spent up to now is 1295.2 secs total energy = -211.46650688 Ry Harris-Foulkes estimate = -211.48086832 Ry estimated scf accuracy < 0.03122234 Ry iteration # 30 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.8 negative rho (up, down): 4.167E-02 0.000E+00 total cpu time spent up to now is 1343.2 secs total energy = -211.45830368 Ry Harris-Foulkes estimate = -211.46853641 Ry estimated scf accuracy < 0.01093715 Ry iteration # 31 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.0 negative rho (up, down): 1.101E-01 0.000E+00 total cpu time spent up to now is 1402.2 secs total energy = -211.45903966 Ry Harris-Foulkes estimate = -211.46777543 Ry estimated scf accuracy < 0.01232443 Ry iteration # 32 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.0 negative rho (up, down): 5.101E-02 0.000E+00 total cpu time spent up to now is 1459.3 secs total energy = -211.46268069 Ry Harris-Foulkes estimate = -211.46534391 Ry estimated scf accuracy < 0.00337427 Ry iteration # 33 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.0 negative rho (up, down): 8.213E-02 0.000E+00 total cpu time spent up to now is 1514.0 secs total energy = -211.46248575 Ry Harris-Foulkes estimate = -211.46910998 Ry estimated scf accuracy < 0.01212393 Ry iteration # 34 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.0 negative rho (up, down): 1.065E-01 0.000E+00 total cpu time spent up to now is 1564.5 secs total energy = -211.46404803 Ry Harris-Foulkes estimate = -211.46461993 Ry estimated scf accuracy < 0.00051888 Ry iteration # 35 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.9 negative rho (up, down): 1.006E-01 0.000E+00 total cpu time spent up to now is 1613.1 secs total energy = -211.46464035 Ry Harris-Foulkes estimate = -211.46524189 Ry estimated scf accuracy < 0.00205195 Ry iteration # 36 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 2.1 negative rho (up, down): 8.654E-02 0.000E+00 total cpu time spent up to now is 1644.8 secs total energy = -211.46304437 Ry Harris-Foulkes estimate = -211.46473983 Ry estimated scf accuracy < 0.00126289 Ry iteration # 37 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.6 negative rho (up, down): 8.798E-02 0.000E+00 total cpu time spent up to now is 1692.0 secs total energy = -211.46226880 Ry Harris-Foulkes estimate = -211.46387777 Ry estimated scf accuracy < 0.00014519 Ry iteration # 38 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 4.0 negative rho (up, down): 8.372E-02 0.000E+00 total cpu time spent up to now is 1755.2 secs total energy = -211.46812805 Ry Harris-Foulkes estimate = -211.46673530 Ry estimated scf accuracy < 0.00149163 Ry iteration # 39 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 4.0 negative rho (up, down): 8.397E-02 0.000E+00 total cpu time spent up to now is 1805.7 secs total energy = -211.46756903 Ry Harris-Foulkes estimate = -211.46844525 Ry estimated scf accuracy < 0.00375340 Ry iteration # 40 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.0 negative rho (up, down): 8.880E-02 0.000E+00 total cpu time spent up to now is 1842.3 secs total energy = -211.45643360 Ry Harris-Foulkes estimate = -211.46763171 Ry estimated scf accuracy < 0.00287892 Ry iteration # 41 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 4.0 negative rho (up, down): 8.470E-02 0.000E+00 total cpu time spent up to now is 1902.4 secs total energy = -211.46239517 Ry Harris-Foulkes estimate = -211.46366562 Ry estimated scf accuracy < 0.00021687 Ry iteration # 42 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.5 negative rho (up, down): 8.410E-02 0.000E+00 total cpu time spent up to now is 1952.3 secs total energy = -211.46278135 Ry Harris-Foulkes estimate = -211.46289212 Ry estimated scf accuracy < 0.00032163 Ry iteration # 43 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 2.0 negative rho (up, down): 8.544E-02 0.000E+00 total cpu time spent up to now is 1980.5 secs total energy = -211.46256921 Ry Harris-Foulkes estimate = -211.46278697 Ry estimated scf accuracy < 0.00036309 Ry iteration # 44 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 2.3 negative rho (up, down): 8.575E-02 0.000E+00 total cpu time spent up to now is 2012.2 secs total energy = -211.46259680 Ry Harris-Foulkes estimate = -211.46259467 Ry estimated scf accuracy < 0.00037901 Ry iteration # 45 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 1.0 negative rho (up, down): 8.601E-02 0.000E+00 total cpu time spent up to now is 2036.7 secs total energy = -211.46302836 Ry Harris-Foulkes estimate = -211.46259778 Ry estimated scf accuracy < 0.00037763 Ry iteration # 46 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.0 negative rho (up, down): 8.389E-02 0.000E+00 total cpu time spent up to now is 2076.1 secs total energy = -211.46152654 Ry Harris-Foulkes estimate = -211.46317415 Ry estimated scf accuracy < 0.00023405 Ry iteration # 47 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.0 negative rho (up, down): 8.169E-02 0.000E+00 total cpu time spent up to now is 2120.9 secs total energy = -211.46049915 Ry Harris-Foulkes estimate = -211.46200391 Ry estimated scf accuracy < 0.00057596 Ry iteration # 48 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.0 negative rho (up, down): 9.428E-02 0.000E+00 total cpu time spent up to now is 2162.6 secs total energy = -211.45976015 Ry Harris-Foulkes estimate = -211.46075229 Ry estimated scf accuracy < 0.00103117 Ry iteration # 49 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 4.0 negative rho (up, down): 9.920E-02 0.000E+00 total cpu time spent up to now is 2225.6 secs total energy = -211.46434188 Ry Harris-Foulkes estimate = -211.46423551 Ry estimated scf accuracy < 0.00054664 Ry iteration # 50 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.0 negative rho (up, down): 8.734E-02 0.000E+00 total cpu time spent up to now is 2267.1 secs total energy = -211.46251668 Ry Harris-Foulkes estimate = -211.46461073 Ry estimated scf accuracy < 0.00053266 Ry iteration # 51 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.8 negative rho (up, down): 8.368E-02 0.000E+00 total cpu time spent up to now is 2321.5 secs total energy = -211.46272703 Ry Harris-Foulkes estimate = -211.46366491 Ry estimated scf accuracy < 0.00015664 Ry iteration # 52 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.1 negative rho (up, down): 7.902E-02 0.000E+00 total cpu time spent up to now is 2365.5 secs total energy = -211.46016206 Ry Harris-Foulkes estimate = -211.46306199 Ry estimated scf accuracy < 0.00031150 Ry iteration # 53 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.1 negative rho (up, down): 8.115E-02 0.000E+00 total cpu time spent up to now is 2413.8 secs total energy = -211.46103040 Ry Harris-Foulkes estimate = -211.46115676 Ry estimated scf accuracy < 0.00118266 Ry iteration # 54 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 2.0 negative rho (up, down): 8.059E-02 0.000E+00 total cpu time spent up to now is 2444.7 secs total energy = -211.46119180 Ry Harris-Foulkes estimate = -211.46105074 Ry estimated scf accuracy < 0.00103165 Ry iteration # 55 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 1.7 negative rho (up, down): 8.023E-02 0.000E+00 total cpu time spent up to now is 2471.4 secs total energy = -211.46103451 Ry Harris-Foulkes estimate = -211.46119494 Ry estimated scf accuracy < 0.00100190 Ry iteration # 56 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 2.0 negative rho (up, down): 8.617E-02 0.000E+00 total cpu time spent up to now is 2499.3 secs total energy = -211.46187786 Ry Harris-Foulkes estimate = -211.46103852 Ry estimated scf accuracy < 0.00107655 Ry iteration # 57 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.7 negative rho (up, down): 8.547E-02 0.000E+00 total cpu time spent up to now is 2551.0 secs total energy = -211.46287963 Ry Harris-Foulkes estimate = -211.46248214 Ry estimated scf accuracy < 0.00053605 Ry iteration # 58 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.7 negative rho (up, down): 9.275E-02 0.000E+00 total cpu time spent up to now is 2601.6 secs total energy = -211.46355894 Ry Harris-Foulkes estimate = -211.46360188 Ry estimated scf accuracy < 0.00016159 Ry iteration # 59 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.5 negative rho (up, down): 9.786E-02 0.000E+00 total cpu time spent up to now is 2651.9 secs total energy = -211.46478221 Ry Harris-Foulkes estimate = -211.46447352 Ry estimated scf accuracy < 0.00014084 Ry iteration # 60 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 3.6 negative rho (up, down): 8.825E-02 0.000E+00 total cpu time spent up to now is 2698.8 secs total energy = -211.46264874 Ry Harris-Foulkes estimate = -211.46529512 Ry estimated scf accuracy < 0.00032843 Ry iteration # 61 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 3.9 negative rho (up, down): 8.752E-02 0.000E+00 total cpu time spent up to now is 2752.4 secs total energy = -211.46363062 Ry Harris-Foulkes estimate = -211.46409278 Ry estimated scf accuracy < 0.00012163 Ry iteration # 62 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 3.0 negative rho (up, down): 8.902E-02 0.000E+00 total cpu time spent up to now is 2792.1 secs total energy = -211.46394564 Ry Harris-Foulkes estimate = -211.46376975 Ry estimated scf accuracy < 0.00012821 Ry iteration # 63 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 3.0 negative rho (up, down): 9.141E-02 0.000E+00 total cpu time spent up to now is 2829.4 secs total energy = -211.46415358 Ry Harris-Foulkes estimate = -211.46402776 Ry estimated scf accuracy < 0.00010796 Ry iteration # 64 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 3.0 negative rho (up, down): 9.151E-02 0.000E+00 total cpu time spent up to now is 2866.0 secs total energy = -211.46422118 Ry Harris-Foulkes estimate = -211.46420119 Ry estimated scf accuracy < 0.00015226 Ry iteration # 65 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 2.0 negative rho (up, down): 9.081E-02 0.000E+00 total cpu time spent up to now is 2894.3 secs total energy = -211.46423556 Ry Harris-Foulkes estimate = -211.46422663 Ry estimated scf accuracy < 0.00012683 Ry iteration # 66 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 2.7 negative rho (up, down): 9.305E-02 0.000E+00 total cpu time spent up to now is 2927.5 secs total energy = -211.46440810 Ry Harris-Foulkes estimate = -211.46425812 Ry estimated scf accuracy < 0.00010798 Ry iteration # 67 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 2.9 negative rho (up, down): 8.647E-02 0.000E+00 total cpu time spent up to now is 2963.8 secs total energy = -211.46077777 Ry Harris-Foulkes estimate = -211.46446714 Ry estimated scf accuracy < 0.00012664 Ry iteration # 68 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 4.0 negative rho (up, down): 8.688E-02 0.000E+00 total cpu time spent up to now is 3020.6 secs total energy = -211.46335899 Ry Harris-Foulkes estimate = -211.46298800 Ry estimated scf accuracy < 0.00027001 Ry iteration # 69 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 3.0 negative rho (up, down): 9.621E-02 0.000E+00 total cpu time spent up to now is 3063.6 secs total energy = -211.46338077 Ry Harris-Foulkes estimate = -211.46372705 Ry estimated scf accuracy < 0.00013412 Ry iteration # 70 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 4.0 negative rho (up, down): 9.946E-02 0.000E+00 total cpu time spent up to now is 3119.2 secs total energy = -211.46521642 Ry Harris-Foulkes estimate = -211.46486224 Ry estimated scf accuracy < 0.00020867 Ry iteration # 71 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 3.0 negative rho (up, down): 9.187E-02 0.000E+00 total cpu time spent up to now is 3158.8 secs total energy = -211.46345879 Ry Harris-Foulkes estimate = -211.46537383 Ry estimated scf accuracy < 0.00036307 Ry iteration # 72 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 3.9 negative rho (up, down): 9.542E-02 0.000E+00 total cpu time spent up to now is 3211.1 secs total energy = -211.46457809 Ry Harris-Foulkes estimate = -211.46433852 Ry estimated scf accuracy < 0.00011608 Ry iteration # 73 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 3.1 negative rho (up, down): 8.831E-02 0.000E+00 total cpu time spent up to now is 3252.3 secs total energy = -211.46305196 Ry Harris-Foulkes estimate = -211.46479189 Ry estimated scf accuracy < 0.00018775 Ry iteration # 74 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 3.8 negative rho (up, down): 9.262E-02 0.000E+00 total cpu time spent up to now is 3303.6 secs total energy = -211.46411313 Ry Harris-Foulkes estimate = -211.46393260 Ry estimated scf accuracy < 0.00010668 Ry iteration # 75 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.1 negative rho (up, down): 9.187E-02 0.000E+00 total cpu time spent up to now is 3346.1 secs total energy = -211.46435357 Ry Harris-Foulkes estimate = -211.46443950 Ry estimated scf accuracy < 0.00012505 Ry iteration # 76 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 2.0 negative rho (up, down): 9.044E-02 0.000E+00 total cpu time spent up to now is 3375.2 secs total energy = -211.46417725 Ry Harris-Foulkes estimate = -211.46436129 Ry estimated scf accuracy < 0.00011713 Ry iteration # 77 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 2.5 negative rho (up, down): 8.806E-02 0.000E+00 total cpu time spent up to now is 3408.1 secs total energy = -211.46382999 Ry Harris-Foulkes estimate = -211.46420839 Ry estimated scf accuracy < 0.00010628 Ry iteration # 78 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 3.0 negative rho (up, down): 8.757E-02 0.000E+00 total cpu time spent up to now is 3446.7 secs total energy = -211.46383653 Ry Harris-Foulkes estimate = -211.46393353 Ry estimated scf accuracy < 0.00010861 Ry iteration # 79 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.0 negative rho (up, down): 8.855E-02 0.000E+00 total cpu time spent up to now is 3476.0 secs total energy = -211.46397151 Ry Harris-Foulkes estimate = -211.46384599 Ry estimated scf accuracy < 0.00011454 Ry iteration # 80 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.0 negative rho (up, down): 8.717E-02 0.000E+00 total cpu time spent up to now is 3507.1 secs total energy = -211.46369960 Ry Harris-Foulkes estimate = -211.46400129 Ry estimated scf accuracy < 0.00010425 Ry iteration # 81 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 negative rho (up, down): 8.991E-02 0.000E+00 total cpu time spent up to now is 3544.1 secs total energy = -211.46396632 Ry Harris-Foulkes estimate = -211.46376672 Ry estimated scf accuracy < 0.00011977 Ry iteration # 82 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 negative rho (up, down): 1.022E-01 0.000E+00 total cpu time spent up to now is 3584.6 secs total energy = -211.46371235 Ry Harris-Foulkes estimate = -211.46415551 Ry estimated scf accuracy < 0.00010555 Ry iteration # 83 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 4.0 negative rho (up, down): 9.093E-02 0.000E+00 total cpu time spent up to now is 3641.8 secs total energy = -211.46198419 Ry Harris-Foulkes estimate = -211.46612361 Ry estimated scf accuracy < 0.00064706 Ry iteration # 84 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 4.0 negative rho (up, down): 9.077E-02 0.000E+00 total cpu time spent up to now is 3699.0 secs total energy = -211.46423798 Ry Harris-Foulkes estimate = -211.46425409 Ry estimated scf accuracy < 0.00010807 Ry iteration # 85 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 1.0 negative rho (up, down): 8.997E-02 0.000E+00 total cpu time spent up to now is 3723.6 secs total energy = -211.46414576 Ry Harris-Foulkes estimate = -211.46423830 Ry estimated scf accuracy < 0.00010763 Ry iteration # 86 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 negative rho (up, down): 8.776E-02 0.000E+00 total cpu time spent up to now is 3753.0 secs total energy = -211.46374258 Ry Harris-Foulkes estimate = -211.46415519 Ry estimated scf accuracy < 0.00010417 Ry iteration # 87 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 negative rho (up, down): 8.723E-02 0.000E+00 total cpu time spent up to now is 3791.7 secs total energy = -211.46371039 Ry Harris-Foulkes estimate = -211.46385812 Ry estimated scf accuracy < 0.00011132 Ry iteration # 88 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 negative rho (up, down): 8.698E-02 0.000E+00 total cpu time spent up to now is 3822.2 secs total energy = -211.46348628 Ry Harris-Foulkes estimate = -211.46372912 Ry estimated scf accuracy < 0.00012376 Ry iteration # 89 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.5 negative rho (up, down): 9.144E-02 0.000E+00 total cpu time spent up to now is 3856.2 secs total energy = -211.46360650 Ry Harris-Foulkes estimate = -211.46352591 Ry estimated scf accuracy < 0.00015167 Ry iteration # 90 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.4 negative rho (up, down): 9.416E-02 0.000E+00 total cpu time spent up to now is 3903.8 secs total energy = -211.46450791 Ry Harris-Foulkes estimate = -211.46430672 Ry estimated scf accuracy < 0.00011178 Ry iteration # 91 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 negative rho (up, down): 9.222E-02 0.000E+00 total cpu time spent up to now is 3942.2 secs total energy = -211.46433553 Ry Harris-Foulkes estimate = -211.46461785 Ry estimated scf accuracy < 0.00015197 Ry iteration # 92 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.8 negative rho (up, down): 9.440E-02 0.000E+00 total cpu time spent up to now is 3978.0 secs total energy = -211.46457523 Ry Harris-Foulkes estimate = -211.46439208 Ry estimated scf accuracy < 0.00012042 Ry iteration # 93 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.8 negative rho (up, down): 8.804E-02 0.000E+00 total cpu time spent up to now is 4014.2 secs total energy = -211.46321746 Ry Harris-Foulkes estimate = -211.46464346 Ry estimated scf accuracy < 0.00015622 Ry iteration # 94 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.5 negative rho (up, down): 8.710E-02 0.000E+00 total cpu time spent up to now is 4062.8 secs total energy = -211.46358388 Ry Harris-Foulkes estimate = -211.46390461 Ry estimated scf accuracy < 0.00010780 Ry iteration # 95 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.7 negative rho (up, down): 8.690E-02 0.000E+00 total cpu time spent up to now is 4098.5 secs total energy = -211.46322715 Ry Harris-Foulkes estimate = -211.46365394 Ry estimated scf accuracy < 0.00013254 Ry iteration # 96 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 negative rho (up, down): 8.675E-02 0.000E+00 total cpu time spent up to now is 4136.6 secs total energy = -211.46018880 Ry Harris-Foulkes estimate = -211.46331868 Ry estimated scf accuracy < 0.00018869 Ry iteration # 97 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.4 negative rho (up, down): 8.675E-02 0.000E+00 total cpu time spent up to now is 4186.3 secs total energy = -211.46218959 Ry Harris-Foulkes estimate = -211.46134360 Ry estimated scf accuracy < 0.00075296 Ry iteration # 98 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 negative rho (up, down): 8.676E-02 0.000E+00 total cpu time spent up to now is 4227.4 secs total energy = -211.46035125 Ry Harris-Foulkes estimate = -211.46241639 Ry estimated scf accuracy < 0.00041862 Ry iteration # 99 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 negative rho (up, down): 8.676E-02 0.000E+00 total cpu time spent up to now is 4271.8 secs total energy = -211.46197066 Ry Harris-Foulkes estimate = -211.46080892 Ry estimated scf accuracy < 0.00093077 Ry iteration #100 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 negative rho (up, down): 1.026E-01 0.000E+00 total cpu time spent up to now is 4315.7 secs total energy = -211.45756019 Ry Harris-Foulkes estimate = -211.46242065 Ry estimated scf accuracy < 0.00041863 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Al2O3.save init_run : 14.57s CPU 24.44s WALL ( 1 calls) electrons : 4225.60s CPU 4269.97s WALL ( 1 calls) Called by init_run: wfcinit : 12.02s CPU 13.99s WALL ( 1 calls) potinit : 0.22s CPU 2.23s WALL ( 1 calls) Called by electrons: c_bands : 3854.83s CPU 3891.43s WALL ( 100 calls) sum_band : 365.04s CPU 370.84s WALL ( 100 calls) v_of_rho : 0.54s CPU 1.57s WALL ( 101 calls) v_h : 0.03s CPU 0.05s WALL ( 101 calls) v_xc : 0.51s CPU 1.13s WALL ( 101 calls) newd : 4.35s CPU 4.58s WALL ( 101 calls) mix_rho : 0.57s CPU 1.45s WALL ( 100 calls) Called by c_bands: init_us_2 : 3.15s CPU 6.32s WALL ( 32964 calls) cegterg : 3787.53s CPU 3822.75s WALL ( 16400 calls) Called by sum_band: sum_band:bec : 28.42s CPU 34.76s WALL ( 16400 calls) addusdens : 1.65s CPU 1.66s WALL ( 100 calls) Called by *egterg: h_psi : 1649.65s CPU 1692.29s WALL ( 67059 calls) s_psi : 139.72s CPU 140.97s WALL ( 67059 calls) g_psi : 3.49s CPU 3.18s WALL ( 50495 calls) cdiaghg : 1281.30s CPU 1271.06s WALL ( 66895 calls) cegterg:over : 337.33s CPU 324.43s WALL ( 50495 calls) cegterg:upda : 45.24s CPU 62.94s WALL ( 50495 calls) cegterg:last : 21.66s CPU 27.46s WALL ( 16686 calls) Called by h_psi: h_psi:vloc : 1252.96s CPU 1288.58s WALL ( 67059 calls) h_psi:vnl : 395.07s CPU 399.36s WALL ( 67059 calls) add_vuspsi : 98.82s CPU 122.89s WALL ( 67059 calls) General routines calbec : 396.24s CPU 371.28s WALL ( 83459 calls) fft : 1.44s CPU 2.53s WALL ( 3123 calls) ffts : 0.21s CPU 0.78s WALL ( 804 calls) fftw : 1404.58s CPU 1436.50s WALL (12774348 calls) interpolate : 0.47s CPU 1.08s WALL ( 804 calls) davcio : 0.01s CPU 1.68s WALL ( 182 calls) Parallel routines fft_scatter : 939.63s CPU 955.97s WALL (12778275 calls) PWSCF : 1h10m CPU 1h11m WALL This run was terminated on: 0:39:32 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=