Program PWSCF v.5.2.0 starts on 15Jul2015 at 17: 4:53 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 16 processor cores Number of MPI processes: 16 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 16 Reading input from ausurf.in 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: ELPA distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 739 369 98 134895 47674 6636 Max 740 370 99 134900 47728 6649 Sum 11837 5915 1577 2158381 763307 106241 Title: AUSURF-1kp bravais-lattice index = 8 lattice parameter (alat) = 38.7583 a.u. unit-cell volume = 45191.4962 (a.u.)^3 number of atoms/cell = 112 number of atomic types = 1 number of electrons = 1232.00 number of Kohn-Sham states= 800 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 38.758300 celldm(2)= 0.494393 celldm(3)= 1.569966 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.494393 0.000000 ) a(3) = ( 0.000000 0.000000 1.569966 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 2.022682 0.000000 ) b(3) = ( 0.000000 0.000000 0.636956 ) PseudoPot. # 1 for Au read from file: ./Au.pbe-nd-van.UPF MD5 check sum: deb5c07af10777505a79e28f5b4b4115 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 985 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 1.100 1.100 atomic species valence mass pseudopotential AU 11.00 196.96000 Au( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 AU tau( 1) = ( 1.4278395 1.9784974 0.3497317 ) 2 AU tau( 2) = ( 1.4278395 1.7313987 0.3497317 ) 3 AU tau( 3) = ( 1.5706478 1.9784974 0.3497317 ) 4 AU tau( 4) = ( 1.5706478 1.7313987 0.3497317 ) 5 AU tau( 5) = ( 1.7134072 1.9784974 0.3497317 ) 6 AU tau( 6) = ( 1.7134072 1.7313987 0.3497317 ) 7 AU tau( 7) = ( 1.8562156 1.9784974 0.3497317 ) 8 AU tau( 8) = ( 1.8562156 1.7313987 0.3497317 ) 9 AU tau( 9) = ( 1.9989753 1.9784974 0.3497317 ) 10 AU tau( 10) = ( 1.9989753 1.7313987 0.3497317 ) 11 AU tau( 11) = ( 2.1417836 1.9784974 0.3497317 ) 12 AU tau( 12) = ( 2.1417836 1.7313987 0.3497317 ) 13 AU tau( 13) = ( 2.2845431 1.9784974 0.3497317 ) 14 AU tau( 14) = ( 2.2845431 1.7313987 0.3497317 ) 15 AU tau( 15) = ( 1.4278395 2.0609450 0.2331545 ) 16 AU tau( 16) = ( 1.4278395 1.8138461 0.2331545 ) 17 AU tau( 17) = ( 1.5706478 2.0609450 0.2331545 ) 18 AU tau( 18) = ( 1.5706478 1.8138461 0.2331545 ) 19 AU tau( 19) = ( 1.7134072 2.0609450 0.2331545 ) 20 AU tau( 20) = ( 1.7134072 1.8138461 0.2331545 ) 21 AU tau( 21) = ( 1.8562156 2.0609450 0.2331545 ) 22 AU tau( 22) = ( 1.8562156 1.8138461 0.2331545 ) 23 AU tau( 23) = ( 1.9989753 2.0609450 0.2331545 ) 24 AU tau( 24) = ( 1.9989753 1.8138461 0.2331545 ) 25 AU tau( 25) = ( 2.1417836 2.0609450 0.2331545 ) 26 AU tau( 26) = ( 2.1417836 1.8138461 0.2331545 ) 27 AU tau( 27) = ( 2.2845431 2.0609450 0.2331545 ) 28 AU tau( 28) = ( 2.2845431 1.8138461 0.2331545 ) 29 AU tau( 29) = ( 1.4992193 2.1021445 0.3497317 ) 30 AU tau( 30) = ( 1.4992193 1.8550456 0.3497317 ) 31 AU tau( 31) = ( 1.6420276 2.1021445 0.3497317 ) 32 AU tau( 32) = ( 1.6420276 1.8550456 0.3497317 ) 33 AU tau( 33) = ( 1.7847871 2.1021445 0.3497317 ) 34 AU tau( 34) = ( 1.7847871 1.8550456 0.3497317 ) 35 AU tau( 35) = ( 1.9275954 2.1021445 0.3497317 ) 36 AU tau( 36) = ( 1.9275954 1.8550456 0.3497317 ) 37 AU tau( 37) = ( 2.0704038 2.1021445 0.3497317 ) 38 AU tau( 38) = ( 2.0704038 1.8550456 0.3497317 ) 39 AU tau( 39) = ( 2.2131632 2.1021445 0.3497317 ) 40 AU tau( 40) = ( 2.2131632 1.8550456 0.3497317 ) 41 AU tau( 41) = ( 2.3559716 2.1021445 0.3497317 ) 42 AU tau( 42) = ( 2.3559716 1.8550456 0.3497317 ) 43 AU tau( 43) = ( 1.4992193 1.6901992 0.2331545 ) 44 AU tau( 44) = ( 1.4992193 1.9374930 0.2331545 ) 45 AU tau( 45) = ( 1.6420276 1.6901992 0.2331545 ) 46 AU tau( 46) = ( 1.6420276 1.9374930 0.2331545 ) 47 AU tau( 47) = ( 1.7847871 1.6901992 0.2331545 ) 48 AU tau( 48) = ( 1.7847871 1.9374930 0.2331545 ) 49 AU tau( 49) = ( 1.9275954 1.6901992 0.2331545 ) 50 AU tau( 50) = ( 1.9275954 1.9374930 0.2331545 ) 51 AU tau( 51) = ( 2.0704038 1.6901992 0.2331545 ) 52 AU tau( 52) = ( 2.0704038 1.9374930 0.2331545 ) 53 AU tau( 53) = ( 2.2131632 1.6901992 0.2331545 ) 54 AU tau( 54) = ( 2.2131632 1.9374930 0.2331545 ) 55 AU tau( 55) = ( 2.3559716 1.6901992 0.2331545 ) 56 AU tau( 56) = ( 2.3559716 1.9374930 0.2331545 ) 57 AU tau( 57) = ( 1.4278395 1.9784974 0.0000000 ) 58 AU tau( 58) = ( 1.4278395 1.7313987 0.0000000 ) 59 AU tau( 59) = ( 1.5706478 1.9784974 0.0000000 ) 60 AU tau( 60) = ( 1.5706478 1.7313987 0.0000000 ) 61 AU tau( 61) = ( 1.7134072 1.9784974 0.0000000 ) 62 AU tau( 62) = ( 1.7134072 1.7313987 0.0000000 ) 63 AU tau( 63) = ( 1.8562156 1.9784974 0.0000000 ) 64 AU tau( 64) = ( 1.8562156 1.7313987 0.0000000 ) 65 AU tau( 65) = ( 1.9989753 1.9784974 0.0000000 ) 66 AU tau( 66) = ( 1.9989753 1.7313987 0.0000000 ) 67 AU tau( 67) = ( 2.1417836 1.9784974 0.0000000 ) 68 AU tau( 68) = ( 2.1417836 1.7313987 0.0000000 ) 69 AU tau( 69) = ( 2.2845431 1.9784974 0.0000000 ) 70 AU tau( 70) = ( 2.2845431 1.7313987 0.0000000 ) 71 AU tau( 71) = ( 1.4992193 2.0196968 0.1165772 ) 72 AU tau( 72) = ( 1.4992193 1.7725979 0.1165772 ) 73 AU tau( 73) = ( 1.6420276 2.0196968 0.1165772 ) 74 AU tau( 74) = ( 1.6420276 1.7725979 0.1165772 ) 75 AU tau( 75) = ( 1.7847871 2.0196968 0.1165772 ) 76 AU tau( 76) = ( 1.7847871 1.7725979 0.1165772 ) 77 AU tau( 77) = ( 1.9275954 2.0196968 0.1165772 ) 78 AU tau( 78) = ( 1.9275954 1.7725979 0.1165772 ) 79 AU tau( 79) = ( 2.0704038 2.0196968 0.1165772 ) 80 AU tau( 80) = ( 2.0704038 1.7725979 0.1165772 ) 81 AU tau( 81) = ( 2.2131632 2.0196968 0.1165772 ) 82 AU tau( 82) = ( 2.2131632 1.7725979 0.1165772 ) 83 AU tau( 83) = ( 2.3559716 2.0196968 0.1165772 ) 84 AU tau( 84) = ( 2.3559716 1.7725979 0.1165772 ) 85 AU tau( 85) = ( 1.4278395 2.1433437 0.1165772 ) 86 AU tau( 86) = ( 1.4278395 1.8962938 0.1165772 ) 87 AU tau( 87) = ( 1.5706478 2.1433437 0.1165772 ) 88 AU tau( 88) = ( 1.5706478 1.8962938 0.1165772 ) 89 AU tau( 89) = ( 1.7134072 2.1433437 0.1165772 ) 90 AU tau( 90) = ( 1.7134072 1.8962938 0.1165772 ) 91 AU tau( 91) = ( 1.8562156 2.1433437 0.1165772 ) 92 AU tau( 92) = ( 1.8562156 1.8962938 0.1165772 ) 93 AU tau( 93) = ( 1.9989753 2.1433437 0.1165772 ) 94 AU tau( 94) = ( 1.9989753 1.8962938 0.1165772 ) 95 AU tau( 95) = ( 2.1417836 2.1433437 0.1165772 ) 96 AU tau( 96) = ( 2.1417836 1.8962938 0.1165772 ) 97 AU tau( 97) = ( 2.2845431 2.1433437 0.1165772 ) 98 AU tau( 98) = ( 2.2845431 1.8962938 0.1165772 ) 99 AU tau( 99) = ( 1.4992193 2.1021445 0.0000000 ) 100 AU tau( 100) = ( 1.4992193 1.8550456 0.0000000 ) 101 AU tau( 101) = ( 1.6420276 2.1021445 0.0000000 ) 102 AU tau( 102) = ( 1.6420276 1.8550456 0.0000000 ) 103 AU tau( 103) = ( 1.7847871 2.1021445 0.0000000 ) 104 AU tau( 104) = ( 1.7847871 1.8550456 0.0000000 ) 105 AU tau( 105) = ( 1.9275954 2.1021445 0.0000000 ) 106 AU tau( 106) = ( 1.9275954 1.8550456 0.0000000 ) 107 AU tau( 107) = ( 2.0704038 2.1021445 0.0000000 ) 108 AU tau( 108) = ( 2.0704038 1.8550456 0.0000000 ) 109 AU tau( 109) = ( 2.2131632 2.1021445 0.0000000 ) 110 AU tau( 110) = ( 2.2131632 1.8550456 0.0000000 ) 111 AU tau( 111) = ( 2.3559716 2.1021445 0.0000000 ) 112 AU tau( 112) = ( 2.3559716 1.8550456 0.0000000 ) number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( -0.5000000 -1.0113412 0.0000000), wk = 2.0000000 Dense grid: 2158381 G-vectors FFT dimensions: ( 180, 90, 288) Smooth grid: 763307 G-vectors FFT dimensions: ( 125, 64, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 73.52 Mb ( 6023, 800) NL pseudopotentials 133.81 Mb ( 6023, 1456) Each V/rho on FFT grid 4.45 Mb ( 291600) Each G-vector array 1.03 Mb ( 134900) G-vector shells 0.50 Mb ( 65921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 294.09 Mb ( 6023, 3200) Each subspace H/S matrix 39.06 Mb ( 1600, 1600) Each matrix 17.77 Mb ( 1456, 800) Arrays for rho mixing 35.60 Mb ( 291600, 8) Initial potential from superposition of free atoms Check: negative starting charge= -3.040007 starting charge 1230.69946, renormalised to 1232.00000 negative rho (up, down): 3.043E+00 0.000E+00 Starting wfc are 1008 randomized atomic wfcs total cpu time spent up to now is 25.3 secs per-process dynamical memory: 447.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 8.0 negative rho (up, down): 2.989E+00 0.000E+00 total cpu time spent up to now is 179.7 secs total energy = -11423.05681112 Ry Harris-Foulkes estimate = -11428.50278869 Ry estimated scf accuracy < 6.88798894 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 14.0 negative rho (up, down): 2.981E+00 0.000E+00 total cpu time spent up to now is 390.4 secs total energy = -11402.42551299 Ry Harris-Foulkes estimate = -11443.85619138 Ry estimated scf accuracy < 287.96474154 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 5.0 negative rho (up, down): 3.033E+00 0.000E+00 total cpu time spent up to now is 529.4 secs total energy = -11426.43111540 Ry Harris-Foulkes estimate = -11427.94373784 Ry estimated scf accuracy < 4.92426283 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 2.0 negative rho (up, down): 3.039E+00 0.000E+00 total cpu time spent up to now is 579.8 secs total energy = -11426.59458693 Ry Harris-Foulkes estimate = -11427.36695695 Ry estimated scf accuracy < 4.95707960 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 3.0 negative rho (up, down): 3.054E+00 0.000E+00 total cpu time spent up to now is 632.8 secs total energy = -11426.85163273 Ry Harris-Foulkes estimate = -11427.36893023 Ry estimated scf accuracy < 5.40759498 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 1.0 negative rho (up, down): 3.061E+00 0.000E+00 total cpu time spent up to now is 678.6 secs total energy = -11427.06731630 Ry Harris-Foulkes estimate = -11427.09451840 Ry estimated scf accuracy < 0.14332260 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 10.0 negative rho (up, down): 3.068E+00 0.000E+00 total cpu time spent up to now is 785.4 secs total energy = -11427.04413071 Ry Harris-Foulkes estimate = -11427.11537888 Ry estimated scf accuracy < 0.45171559 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 6.0 negative rho (up, down): 3.073E+00 0.000E+00 total cpu time spent up to now is 858.4 secs total energy = -11427.03653805 Ry Harris-Foulkes estimate = -11427.12866405 Ry estimated scf accuracy < 1.20811385 Ry iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 5.0 negative rho (up, down): 3.077E+00 0.000E+00 total cpu time spent up to now is 924.1 secs total energy = -11427.08096365 Ry Harris-Foulkes estimate = -11427.08268806 Ry estimated scf accuracy < 0.00525982 Ry iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 4.0 negative rho (up, down): 3.079E+00 0.000E+00 total cpu time spent up to now is 995.3 secs total energy = -11427.08076081 Ry Harris-Foulkes estimate = -11427.08312085 Ry estimated scf accuracy < 0.01038254 Ry iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 2.0 negative rho (up, down): 3.079E+00 0.000E+00 total cpu time spent up to now is 1046.1 secs total energy = -11427.08098265 Ry Harris-Foulkes estimate = -11427.08288511 Ry estimated scf accuracy < 0.01332626 Ry iteration # 12 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 1.0 negative rho (up, down): 3.081E+00 0.000E+00 total cpu time spent up to now is 1092.0 secs total energy = -11427.08149886 Ry Harris-Foulkes estimate = -11427.08246581 Ry estimated scf accuracy < 0.00810522 Ry iteration # 13 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 1.0 negative rho (up, down): 3.082E+00 0.000E+00 total cpu time spent up to now is 1137.9 secs total energy = -11427.08175631 Ry Harris-Foulkes estimate = -11427.08241098 Ry estimated scf accuracy < 0.00467818 Ry iteration # 14 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 1.0 negative rho (up, down): 3.082E+00 0.000E+00 total cpu time spent up to now is 1183.8 secs total energy = -11427.08198484 Ry Harris-Foulkes estimate = -11427.08216094 Ry estimated scf accuracy < 0.00055377 Ry iteration # 15 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 2.0 negative rho (up, down): 3.082E+00 0.000E+00 total cpu time spent up to now is 1233.8 secs total energy = -11427.08185596 Ry Harris-Foulkes estimate = -11427.08233087 Ry estimated scf accuracy < 0.00577000 Ry iteration # 16 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 2.0 negative rho (up, down): 3.082E+00 0.000E+00 total cpu time spent up to now is 1283.3 secs total energy = -11427.08207904 Ry Harris-Foulkes estimate = -11427.08211441 Ry estimated scf accuracy < 0.00014813 Ry iteration # 17 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.0 negative rho (up, down): 3.083E+00 0.000E+00 total cpu time spent up to now is 1333.0 secs total energy = -11427.08209174 Ry Harris-Foulkes estimate = -11427.08210727 Ry estimated scf accuracy < 0.00007367 Ry iteration # 18 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-09, avg # of iterations = 2.0 negative rho (up, down): 3.083E+00 0.000E+00 total cpu time spent up to now is 1382.5 secs total energy = -11427.08209810 Ry Harris-Foulkes estimate = -11427.08210172 Ry estimated scf accuracy < 0.00001073 Ry iteration # 19 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-10, avg # of iterations = 2.0 negative rho (up, down): 3.083E+00 0.000E+00 total cpu time spent up to now is 1434.5 secs total energy = -11427.08209849 Ry Harris-Foulkes estimate = -11427.08210068 Ry estimated scf accuracy < 0.00001213 Ry iteration # 20 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-10, avg # of iterations = 1.0 negative rho (up, down): 3.083E+00 0.000E+00 total cpu time spent up to now is 1480.4 secs total energy = -11427.08209840 Ry Harris-Foulkes estimate = -11427.08210130 Ry estimated scf accuracy < 0.00003352 Ry iteration # 21 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-10, avg # of iterations = 1.0 negative rho (up, down): 3.083E+00 0.000E+00 total cpu time spent up to now is 1526.1 secs total energy = -11427.08209918 Ry Harris-Foulkes estimate = -11427.08210058 Ry estimated scf accuracy < 0.00000807 Ry iteration # 22 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 1.0 negative rho (up, down): 3.083E+00 0.000E+00 total cpu time spent up to now is 1572.2 secs total energy = -11427.08209965 Ry Harris-Foulkes estimate = -11427.08210002 Ry estimated scf accuracy < 0.00000207 Ry iteration # 23 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 1.0 negative rho (up, down): 3.083E+00 0.000E+00 total cpu time spent up to now is 1618.5 secs total energy = -11427.08209954 Ry Harris-Foulkes estimate = -11427.08210015 Ry estimated scf accuracy < 0.00000602 Ry iteration # 24 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 1.0 negative rho (up, down): 3.083E+00 0.000E+00 total cpu time spent up to now is 1664.6 secs total energy = -11427.08209975 Ry Harris-Foulkes estimate = -11427.08209995 Ry estimated scf accuracy < 0.00000102 Ry iteration # 25 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-11, avg # of iterations = 1.0 negative rho (up, down): 3.083E+00 0.000E+00 total cpu time spent up to now is 1710.1 secs End of self-consistent calculation k =-0.5000-1.0113 0.0000 ( 95452 PWs) bands (ev): -7.5980 -7.5912 -7.5887 -7.5820 -6.8381 -6.8320 -6.8317 -6.8257 -6.5160 -6.5098 -6.5068 -6.5007 -5.9109 -5.9079 -5.9071 -5.9041 -5.8786 -5.8733 -5.8732 -5.8679 -5.7246 -5.7224 -5.7151 -5.7129 -5.5423 -5.5364 -5.5330 -5.5271 -5.5099 -5.5041 -5.5009 -5.4952 -5.4881 -5.4866 -5.4818 -5.4816 -5.4299 -5.4283 -5.4275 -5.4259 -5.4116 -5.4077 -5.4022 -5.3984 -5.3211 -5.3194 -5.3146 -5.3144 -5.1532 -5.1522 -5.1522 -5.1511 -5.1318 -5.1303 -5.1269 -5.1255 -5.1204 -5.1199 -5.1161 -5.1156 -5.1135 -5.1129 -5.1111 -5.1106 -5.1053 -5.1018 -5.0976 -5.0941 -5.0859 -5.0854 -5.0808 -5.0804 -5.0750 -5.0746 -5.0718 -5.0714 -5.0261 -5.0233 -5.0218 -5.0190 -4.9982 -4.9967 -4.9893 -4.9879 -4.9232 -4.9217 -4.9182 -4.9168 -4.8889 -4.8878 -4.8874 -4.8863 -4.8369 -4.8357 -4.8341 -4.8337 -4.8014 -4.8010 -4.8006 -4.8002 -4.8002 -4.7994 -4.7901 -4.7893 -4.7293 -4.7278 -4.7249 -4.7235 -4.7233 -4.7229 -4.7216 -4.7210 -4.7087 -4.7083 -4.7064 -4.7061 -4.5434 -4.5415 -4.5414 -4.5395 -4.5289 -4.5252 -4.5237 -4.5201 -4.4018 -4.4007 -4.4006 -4.3996 -4.3615 -4.3610 -4.3579 -4.3579 -4.3533 -4.3528 -4.3502 -4.3497 -4.3232 -4.3205 -4.3170 -4.3144 -4.2772 -4.2764 -4.2733 -4.2726 -4.2344 -4.2338 -4.2316 -4.2313 -4.2289 -4.2286 -4.2263 -4.2262 -4.1462 -4.1451 -4.1421 -4.1410 -4.0652 -4.0641 -4.0630 -4.0620 -3.9776 -3.9770 -3.9744 -3.9738 -3.9732 -3.9710 -3.9701 -3.9673 -3.9479 -3.9469 -3.9454 -3.9443 -3.9378 -3.9347 -3.9305 -3.9275 -3.9018 -3.8999 -3.8982 -3.8980 -3.8231 -3.8201 -3.8167 -3.8137 -3.7757 -3.7724 -3.7684 -3.7651 -3.7554 -3.7546 -3.7489 -3.7481 -3.7207 -3.7200 -3.7172 -3.7165 -3.6831 -3.6826 -3.6815 -3.6810 -3.5890 -3.5888 -3.5871 -3.5868 -3.5684 -3.5678 -3.5649 -3.5643 -3.5540 -3.5518 -3.5488 -3.5481 -3.4804 -3.4789 -3.4727 -3.4713 -3.4690 -3.4687 -3.4675 -3.4666 -3.4664 -3.4656 -3.4639 -3.4622 -3.4416 -3.4388 -3.4348 -3.4320 -3.3846 -3.3844 -3.3808 -3.3805 -3.3747 -3.3744 -3.3731 -3.3728 -3.3528 -3.3502 -3.3458 -3.3433 -3.3056 -3.3051 -3.3041 -3.3039 -3.3034 -3.3032 -3.3021 -3.3015 -3.3011 -3.2991 -3.2985 -3.2978 -3.2915 -3.2903 -3.2896 -3.2885 -3.2576 -3.2565 -3.2540 -3.2526 -3.2347 -3.2334 -3.2332 -3.2319 -3.2217 -3.2208 -3.2178 -3.2166 -3.2097 -3.2096 -3.2083 -3.2081 -3.1872 -3.1842 -3.1813 -3.1783 -3.1686 -3.1675 -3.1641 -3.1630 -3.1374 -3.1354 -3.1331 -3.1311 -3.1066 -3.1047 -3.1011 -3.1009 -3.1002 -3.0993 -3.0984 -3.0979 -3.0716 -3.0711 -3.0701 -3.0697 -3.0554 -3.0540 -3.0529 -3.0526 -3.0517 -3.0513 -3.0485 -3.0480 -2.9969 -2.9966 -2.9935 -2.9932 -2.9705 -2.9682 -2.9663 -2.9641 -2.9474 -2.9460 -2.9455 -2.9439 -2.8801 -2.8776 -2.8770 -2.8761 -2.8754 -2.8749 -2.8737 -2.8724 -2.8640 -2.8633 -2.8629 -2.8621 -2.8164 -2.8146 -2.8139 -2.8134 -2.8120 -2.8113 -2.8102 -2.8094 -2.7497 -2.7487 -2.7461 -2.7452 -2.7292 -2.7272 -2.7259 -2.7238 -2.5654 -2.5646 -2.5618 -2.5610 -2.5555 -2.5551 -2.5538 -2.5534 -2.5431 -2.5426 -2.5422 -2.5417 -2.5414 -2.5410 -2.5399 -2.5385 -2.4906 -2.4884 -2.4882 -2.4860 -2.4836 -2.4832 -2.4813 -2.4810 -2.4499 -2.4494 -2.4483 -2.4478 -2.3980 -2.3977 -2.3967 -2.3963 -2.3958 -2.3951 -2.3935 -2.3929 -2.3828 -2.3824 -2.3783 -2.3779 -2.3396 -2.3389 -2.3364 -2.3357 -2.3163 -2.3147 -2.3146 -2.3130 -2.2944 -2.2932 -2.2922 -2.2910 -2.2851 -2.2846 -2.2819 -2.2814 -2.1994 -2.1991 -2.1973 -2.1970 -2.1861 -2.1860 -2.1837 -2.1836 -2.1519 -2.1516 -2.1477 -2.1474 -2.1108 -2.1103 -2.1086 -2.1081 -2.0827 -2.0821 -2.0811 -2.0798 -2.0235 -2.0224 -2.0209 -2.0198 -2.0078 -2.0074 -2.0054 -2.0050 -2.0046 -2.0035 -2.0031 -2.0020 -1.9424 -1.9421 -1.9409 -1.9406 -1.9163 -1.9159 -1.9144 -1.9140 -1.9036 -1.9030 -1.9021 -1.9016 -1.8989 -1.8982 -1.8964 -1.8957 -1.8735 -1.8727 -1.8719 -1.8715 -1.8708 -1.8706 -1.8704 -1.8692 -1.8595 -1.8584 -1.8577 -1.8566 -1.8325 -1.8321 -1.8302 -1.8298 -1.8180 -1.8176 -1.8168 -1.8162 -1.7885 -1.7880 -1.7862 -1.7857 -1.7089 -1.7083 -1.7072 -1.7066 -1.6520 -1.6519 -1.6508 -1.6506 -1.6412 -1.6408 -1.6400 -1.6396 -1.6210 -1.6208 -1.6199 -1.6198 -1.6014 -1.6010 -1.5993 -1.5989 -1.5536 -1.5524 -1.5523 -1.5511 -1.5511 -1.5506 -1.5483 -1.5478 -1.5399 -1.5399 -1.5383 -1.5381 -1.5039 -1.5035 -1.5029 -1.5026 -1.4750 -1.4749 -1.4729 -1.4727 -1.4315 -1.4313 -1.4297 -1.4295 -1.3052 -1.3048 -1.3043 -1.3040 -1.2962 -1.2953 -1.2952 -1.2944 -1.2912 -1.2905 -1.2905 -1.2899 -1.2694 -1.2689 -1.2670 -1.2666 -1.2606 -1.2599 -1.2592 -1.2589 -1.2541 -1.2534 -1.2528 -1.2522 -1.2022 -1.2016 -1.2015 -1.2009 -1.1724 -1.1720 -1.1700 -1.1695 -1.1686 -1.1680 -1.1678 -1.1673 -1.1235 -1.1232 -1.1225 -1.1222 -1.1148 -1.1137 -1.1134 -1.1131 -1.1031 -1.1029 -1.1026 -1.1024 -1.0806 -1.0800 -1.0799 -1.0793 -1.0719 -1.0707 -1.0699 -1.0688 -1.0312 -1.0310 -1.0308 -1.0306 -0.9693 -0.9691 -0.9691 -0.9689 -0.9217 -0.9216 -0.9211 -0.9209 -0.9132 -0.9130 -0.9129 -0.9127 -0.6971 -0.6967 -0.6951 -0.6947 -0.6628 -0.6617 -0.6608 -0.6597 -0.4055 -0.4053 -0.4024 -0.4021 0.2701 0.2711 0.2725 0.2735 0.4278 0.4283 0.4299 0.4305 0.5259 0.5277 0.5284 0.5303 0.7080 0.7091 0.7098 0.7108 0.9632 0.9643 0.9663 0.9674 0.9742 0.9757 0.9784 0.9799 1.2593 1.2606 1.2611 1.2623 1.2805 1.2809 1.2820 1.2821 1.6775 1.6793 1.6799 1.6817 2.2083 2.2099 2.2114 2.2131 2.4116 2.4150 2.4156 2.4190 2.4272 2.4287 2.4288 2.4302 2.4396 2.4423 2.4426 2.4453 2.5504 2.5511 2.5519 2.5525 3.1306 3.1326 3.1343 3.1363 3.7128 3.7150 3.7150 3.7172 3.7537 3.7559 3.7571 3.7593 3.7643 3.7663 3.7684 3.7704 3.9585 3.9595 3.9616 3.9628 4.0648 4.0664 4.0669 4.0685 4.5544 4.5558 4.5568 4.5571 4.7318 4.7332 4.7334 4.7348 4.9525 4.9534 4.9560 4.9570 5.5299 5.5310 5.5322 5.5329 5.5335 5.5340 5.5346 5.5358 5.5623 5.5625 5.5627 5.5629 5.6028 5.6034 5.6056 5.6062 5.8394 5.8395 5.8402 5.8403 6.0067 6.0077 6.0078 6.0089 6.1280 6.1282 6.1284 6.1286 6.1596 6.1599 6.1605 6.1608 6.1838 6.1844 6.1872 6.1877 6.2520 6.2521 6.2525 6.2526 6.2923 6.2923 6.2928 6.2928 6.3457 6.3480 6.3486 6.3509 6.5592 6.5593 6.5594 6.5594 6.8051 6.8063 6.8080 6.8091 6.9545 6.9545 6.9546 6.9546 6.9865 6.9867 6.9867 6.9869 7.2256 7.2261 7.2263 7.2268 7.2460 7.2478 7.2484 7.2502 7.2530 7.2531 7.2533 7.2534 7.2690 7.2691 7.2694 7.2695 7.3037 7.3056 7.3068 7.3088 7.3342 7.3351 7.3358 7.3367 7.5961 7.5963 7.5967 7.5970 7.6492 7.6519 7.6521 7.6548 7.8864 7.8869 7.8876 7.8884 7.9211 7.9213 7.9215 7.9217 8.0250 8.0258 8.0265 8.0273 the Fermi energy is 0.8409 ev ! total energy = -11427.08209935 Ry Harris-Foulkes estimate = -11427.08209987 Ry estimated scf accuracy < 0.00000049 Ry The total energy is the sum of the following terms: one-electron contribution = -129705.55590550 Ry hartree contribution = 65675.28504951 Ry xc contribution = -5523.15182656 Ry ewald contribution = 58126.48229570 Ry smearing contrib. (-TS) = -0.14171251 Ry convergence has been achieved in 25 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.083E+00 0.000E+00 atom 1 type 1 force = -0.00108950 0.00057219 0.00946718 atom 2 type 1 force = -0.00108582 0.00017154 0.00918412 atom 3 type 1 force = -0.00020133 0.00064381 0.01008698 atom 4 type 1 force = -0.00020496 0.00023761 0.00980343 atom 5 type 1 force = -0.00001427 0.00066373 0.01021486 atom 6 type 1 force = -0.00000634 0.00025259 0.00993026 atom 7 type 1 force = -0.00011545 0.00065345 0.01022793 atom 8 type 1 force = -0.00011044 0.00023730 0.00993438 atom 9 type 1 force = 0.00015824 0.00066232 0.01019948 atom 10 type 1 force = 0.00014768 0.00024910 0.00991055 atom 11 type 1 force = 0.00002370 0.00066295 0.01017101 atom 12 type 1 force = 0.00001952 0.00025427 0.00988777 atom 13 type 1 force = 0.00080721 0.00067684 0.00992916 atom 14 type 1 force = 0.00081235 0.00026900 0.00964489 atom 15 type 1 force = -0.00133794 0.00250258 -0.00563680 atom 16 type 1 force = -0.00133422 0.00198736 -0.00575100 atom 17 type 1 force = -0.00023845 0.00248238 -0.00566378 atom 18 type 1 force = -0.00024131 0.00196803 -0.00577839 atom 19 type 1 force = -0.00002656 0.00248461 -0.00568912 atom 20 type 1 force = -0.00002448 0.00196544 -0.00580375 atom 21 type 1 force = -0.00015226 0.00249075 -0.00568183 atom 22 type 1 force = -0.00015003 0.00195273 -0.00579776 atom 23 type 1 force = 0.00020729 0.00247969 -0.00567423 atom 24 type 1 force = 0.00020209 0.00195255 -0.00579231 atom 25 type 1 force = 0.00000594 0.00248333 -0.00566602 atom 26 type 1 force = 0.00000578 0.00197120 -0.00578278 atom 27 type 1 force = 0.00102021 0.00248786 -0.00562940 atom 28 type 1 force = 0.00102259 0.00196917 -0.00574526 atom 29 type 1 force = -0.00060611 0.00031017 0.00966248 atom 30 type 1 force = -0.00060493 -0.00011346 0.00970832 atom 31 type 1 force = -0.00015560 0.00029432 0.00990493 atom 32 type 1 force = -0.00015734 -0.00012273 0.00995098 atom 33 type 1 force = 0.00007375 0.00030012 0.00993568 atom 34 type 1 force = 0.00007128 -0.00013333 0.00998261 atom 35 type 1 force = 0.00001271 0.00030632 0.00998989 atom 36 type 1 force = 0.00001466 -0.00013321 0.01003948 atom 37 type 1 force = -0.00003231 0.00028282 0.00989544 atom 38 type 1 force = -0.00003033 -0.00013764 0.00994201 atom 39 type 1 force = 0.00015256 0.00028949 0.00986650 atom 40 type 1 force = 0.00015211 -0.00012820 0.00991197 atom 41 type 1 force = 0.00097708 0.00019732 0.00917010 atom 42 type 1 force = 0.00098152 -0.00022187 0.00921544 atom 43 type 1 force = -0.00076693 0.00198194 -0.00567497 atom 44 type 1 force = -0.00075886 0.00144591 -0.00564757 atom 45 type 1 force = -0.00017530 0.00197888 -0.00571940 atom 46 type 1 force = -0.00017740 0.00144685 -0.00569159 atom 47 type 1 force = 0.00007047 0.00197128 -0.00572618 atom 48 type 1 force = 0.00005757 0.00143648 -0.00570046 atom 49 type 1 force = 0.00002136 0.00197350 -0.00571704 atom 50 type 1 force = 0.00002821 0.00143644 -0.00569053 atom 51 type 1 force = -0.00003298 0.00198066 -0.00571870 atom 52 type 1 force = -0.00002054 0.00144963 -0.00568850 atom 53 type 1 force = 0.00018954 0.00197302 -0.00570233 atom 54 type 1 force = 0.00018123 0.00144205 -0.00567210 atom 55 type 1 force = 0.00120842 0.00200562 -0.00568171 atom 56 type 1 force = 0.00120997 0.00147913 -0.00565065 atom 57 type 1 force = -0.00108525 0.00029505 -0.00951712 atom 58 type 1 force = -0.00108615 -0.00016990 -0.00918390 atom 59 type 1 force = -0.00021638 0.00023735 -0.01013804 atom 60 type 1 force = -0.00022033 -0.00023309 -0.00980566 atom 61 type 1 force = -0.00002355 0.00022038 -0.01025592 atom 62 type 1 force = -0.00001420 -0.00025116 -0.00992387 atom 63 type 1 force = -0.00012744 0.00023246 -0.01026674 atom 64 type 1 force = -0.00012157 -0.00023973 -0.00992756 atom 65 type 1 force = 0.00014305 0.00022102 -0.01024188 atom 66 type 1 force = 0.00013447 -0.00024925 -0.00990510 atom 67 type 1 force = 0.00003651 0.00021963 -0.01021677 atom 68 type 1 force = 0.00003453 -0.00025210 -0.00988370 atom 69 type 1 force = 0.00084445 0.00020408 -0.00997862 atom 70 type 1 force = 0.00084859 -0.00026722 -0.00964456 atom 71 type 1 force = -0.00076569 -0.00130635 0.00549975 atom 72 type 1 force = -0.00077209 -0.00186564 0.00566360 atom 73 type 1 force = -0.00018089 -0.00130738 0.00555753 atom 74 type 1 force = -0.00017880 -0.00186088 0.00572244 atom 75 type 1 force = 0.00005739 -0.00129322 0.00556640 atom 76 type 1 force = 0.00006606 -0.00185850 0.00573102 atom 77 type 1 force = 0.00001691 -0.00129090 0.00556787 atom 78 type 1 force = 0.00001301 -0.00186031 0.00573168 atom 79 type 1 force = -0.00002747 -0.00130607 0.00559103 atom 80 type 1 force = -0.00003410 -0.00186646 0.00575422 atom 81 type 1 force = 0.00020265 -0.00130050 0.00555512 atom 82 type 1 force = 0.00020800 -0.00185764 0.00571676 atom 83 type 1 force = 0.00122097 -0.00133847 0.00550390 atom 84 type 1 force = 0.00121802 -0.00189345 0.00566531 atom 85 type 1 force = -0.00133288 -0.00200222 0.00565784 atom 86 type 1 force = -0.00133410 -0.00284712 0.00583128 atom 87 type 1 force = -0.00025133 -0.00198337 0.00570047 atom 88 type 1 force = -0.00024691 -0.00282869 0.00587310 atom 89 type 1 force = -0.00002062 -0.00198214 0.00573244 atom 90 type 1 force = -0.00002900 -0.00283041 0.00590464 atom 91 type 1 force = -0.00015713 -0.00197266 0.00572947 atom 92 type 1 force = -0.00016049 -0.00283460 0.00589978 atom 93 type 1 force = 0.00019160 -0.00196813 0.00574436 atom 94 type 1 force = 0.00019860 -0.00282712 0.00591521 atom 95 type 1 force = 0.00001364 -0.00198425 0.00573821 atom 96 type 1 force = 0.00001486 -0.00283137 0.00591241 atom 97 type 1 force = 0.00104197 -0.00198341 0.00566822 atom 98 type 1 force = 0.00103866 -0.00283488 0.00584052 atom 99 type 1 force = -0.00061491 -0.00027150 -0.00965312 atom 100 type 1 force = -0.00061590 -0.00070455 -0.00971218 atom 101 type 1 force = -0.00016834 -0.00026129 -0.00989811 atom 102 type 1 force = -0.00016862 -0.00068620 -0.00995690 atom 103 type 1 force = 0.00006370 -0.00025383 -0.00991727 atom 104 type 1 force = 0.00006272 -0.00069068 -0.00997797 atom 105 type 1 force = -0.00000319 -0.00025477 -0.00996835 atom 106 type 1 force = -0.00000207 -0.00070157 -0.01002906 atom 107 type 1 force = -0.00003120 -0.00024300 -0.00987970 atom 108 type 1 force = -0.00003103 -0.00067845 -0.00993950 atom 109 type 1 force = 0.00018137 -0.00025262 -0.00985535 atom 110 type 1 force = 0.00018153 -0.00068675 -0.00991517 atom 111 type 1 force = 0.00100147 -0.00015556 -0.00915855 atom 112 type 1 force = 0.00100390 -0.00058652 -0.00921758 Total force = 0.086843 Total SCF correction = 0.004168 Writing output data file ausurf.save init_run : 24.25s CPU 24.72s WALL ( 1 calls) electrons : 1664.51s CPU 1685.10s WALL ( 1 calls) forces : 12.53s CPU 12.99s WALL ( 1 calls) Called by init_run: wfcinit : 19.79s CPU 20.03s WALL ( 1 calls) potinit : 0.98s CPU 1.00s WALL ( 1 calls) Called by electrons: c_bands : 1465.31s CPU 1479.42s WALL ( 26 calls) sum_band : 169.32s CPU 172.68s WALL ( 26 calls) v_of_rho : 8.71s CPU 8.78s WALL ( 26 calls) newd : 19.13s CPU 22.12s WALL ( 26 calls) mix_rho : 1.91s CPU 1.94s WALL ( 26 calls) Called by c_bands: init_us_2 : 2.50s CPU 2.58s WALL ( 53 calls) cegterg : 1450.13s CPU 1464.21s WALL ( 26 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.35s WALL ( 26 calls) addusdens : 22.76s CPU 25.73s WALL ( 26 calls) Called by *egterg: h_psi : 632.76s CPU 634.82s WALL ( 113 calls) s_psi : 93.75s CPU 94.16s WALL ( 113 calls) g_psi : 1.26s CPU 1.26s WALL ( 86 calls) cdiaghg : 432.76s CPU 436.39s WALL ( 111 calls) Called by h_psi: add_vuspsi : 95.12s CPU 95.43s WALL ( 113 calls) General routines calbec : 143.52s CPU 143.84s WALL ( 143 calls) fft : 9.76s CPU 9.81s WALL ( 427 calls) ffts : 0.34s CPU 0.34s WALL ( 52 calls) fftw : 428.28s CPU 429.66s WALL ( 114994 calls) interpolate : 1.73s CPU 1.74s WALL ( 52 calls) davcio : 0.00s CPU 0.51s WALL ( 1 calls) Parallel routines fft_scatter : 143.24s CPU 143.98s WALL ( 115473 calls) PWSCF : 28m21.64s CPU 28m44.29s WALL This run was terminated on: 17:33:38 15Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=