Program PWSCF v.4.2 starts on 15Jun2011 at 13: 9:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 8 processors K-points division: npool = 4 R & G space division: proc/pool = 2 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 Waiting for input... Warning: card &IONS ignored Warning: card BFGS_NDIM = 3, ignored Warning: card / ignored file H.pz-vbc.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 64 npp = 32 ncplane = 648 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 32 242 10158 32 242 10158 70 1520 2 32 241 10151 32 241 10151 69 1515 tot 64 483 20309 64 483 20309 139 3035 bravais-lattice index = 8 lattice parameter (a_0) = 16.0000 a.u. unit-cell volume = 3624.9600 (a.u.)^3 number of atoms/cell = 148 number of atomic types = 3 number of electrons = 438.00 number of Kohn-Sham states= 263 kinetic-energy cutoff = 12.0000 Ry charge density cutoff = 48.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 16.000000 celldm(2)= 0.500000 celldm(3)= 1.770000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.500000 0.000000 ) a(3) = ( 0.000000 0.000000 1.770000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 2.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.564972 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for H read from file H.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 3 for C read from file C.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Al 3.00 1.00000 Al( 1.00) H 1.00 1.00000 H ( 1.00) C 4.00 1.00000 C ( 1.00) No symmetry found Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 11.0390400 5.5800000 24.2968610 ) 2 Al tau( 2) = ( 15.0880000 5.5800000 24.2968610 ) 3 Al tau( 3) = ( 2.9400000 5.5800000 24.2968610 ) 4 Al tau( 4) = ( 6.9889600 5.5800000 24.2968610 ) 5 Al tau( 5) = ( 11.0390400 5.5800000 0.0000000 ) 6 Al tau( 6) = ( 15.0880000 5.5800000 0.0000000 ) 7 Al tau( 7) = ( 2.9400000 5.5800000 0.0000000 ) 8 Al tau( 8) = ( 6.9889600 5.5800000 0.0000000 ) 9 Al tau( 9) = ( 11.0390400 5.5800000 4.0500430 ) 10 Al tau( 10) = ( 15.0880000 5.5800000 4.0500430 ) 11 Al tau( 11) = ( 2.9400000 5.5800000 4.0500430 ) 12 Al tau( 12) = ( 6.9889600 5.5800000 4.0500430 ) 13 Al tau( 13) = ( 11.0390400 5.5800000 8.0989540 ) 14 Al tau( 14) = ( 15.0880000 5.5800000 8.0989540 ) 15 Al tau( 15) = ( 2.9400000 5.5800000 8.0989540 ) 16 Al tau( 16) = ( 6.9889600 5.5800000 8.0989540 ) 17 Al tau( 17) = ( 11.0390400 5.5800000 12.1489970 ) 18 Al tau( 18) = ( 15.0880000 5.5800000 12.1489970 ) 19 Al tau( 19) = ( 2.9400000 5.5800000 12.1489970 ) 20 Al tau( 20) = ( 6.9889600 5.5800000 12.1489970 ) 21 Al tau( 21) = ( 11.0390400 5.5800000 16.1979070 ) 22 Al tau( 22) = ( 15.0880000 5.5800000 16.1979070 ) 23 Al tau( 23) = ( 2.9400000 5.5800000 16.1979070 ) 24 Al tau( 24) = ( 6.9889600 5.5800000 16.1979070 ) 25 Al tau( 25) = ( 11.0390400 5.5800000 20.2471010 ) 26 Al tau( 26) = ( 15.0880000 5.5800000 20.2471010 ) 27 Al tau( 27) = ( 2.9400000 5.5800000 20.2471010 ) 28 Al tau( 28) = ( 6.9889600 5.5800000 20.2471010 ) 29 Al tau( 29) = ( 13.0630400 3.5550400 24.2968610 ) 30 Al tau( 30) = ( 0.9150400 3.5550400 24.2968610 ) 31 Al tau( 31) = ( 4.9640000 3.5550400 24.2968610 ) 32 Al tau( 32) = ( 9.0139200 3.5550400 24.2968610 ) 33 Al tau( 33) = ( 13.0630400 3.5550400 0.0000000 ) 34 Al tau( 34) = ( 0.9150400 3.5550400 0.0000000 ) 35 Al tau( 35) = ( 4.9640000 3.5550400 0.0000000 ) 36 Al tau( 36) = ( 9.0139200 3.5550400 0.0000000 ) 37 Al tau( 37) = ( 13.0630400 3.5550400 4.0500430 ) 38 Al tau( 38) = ( 0.9150400 3.5550400 4.0500430 ) 39 Al tau( 39) = ( 4.9640000 3.5550400 4.0500430 ) 40 Al tau( 40) = ( 9.0139200 3.5550400 4.0500430 ) 41 Al tau( 41) = ( 13.0630400 3.5550400 8.0989540 ) 42 Al tau( 42) = ( 0.9150400 3.5550400 8.0989540 ) 43 Al tau( 43) = ( 4.9640000 3.5550400 8.0989540 ) 44 Al tau( 44) = ( 9.0139200 3.5550400 8.0989540 ) 45 Al tau( 45) = ( 13.0630400 3.5550400 12.1489970 ) 46 Al tau( 46) = ( 0.9150400 3.5550400 12.1489970 ) 47 Al tau( 47) = ( 4.9640000 3.5550400 12.1489970 ) 48 Al tau( 48) = ( 9.0139200 3.5550400 12.1489970 ) 49 Al tau( 49) = ( 13.0630400 3.5550400 16.1979070 ) 50 Al tau( 50) = ( 0.9150400 3.5550400 16.1979070 ) 51 Al tau( 51) = ( 4.9640000 3.5550400 16.1979070 ) 52 Al tau( 52) = ( 9.0139200 3.5550400 16.1979070 ) 53 Al tau( 53) = ( 13.0630400 3.5550400 20.2471010 ) 54 Al tau( 54) = ( 0.9150400 3.5550400 20.2471010 ) 55 Al tau( 55) = ( 4.9640000 3.5550400 20.2471010 ) 56 Al tau( 56) = ( 9.0139200 3.5550400 20.2471010 ) 57 Al tau( 57) = ( 11.0390400 3.5550400 26.2971020 ) 58 Al tau( 58) = ( 15.0880000 3.5550400 26.2971020 ) 59 Al tau( 59) = ( 2.9400000 3.5550400 26.2971020 ) 60 Al tau( 60) = ( 6.9889600 3.5550400 26.2971020 ) 61 Al tau( 61) = ( 11.0390400 3.5550400 2.0248800 ) 62 Al tau( 62) = ( 15.0880000 3.5550400 2.0248800 ) 63 Al tau( 63) = ( 2.9400000 3.5550400 2.0248800 ) 64 Al tau( 64) = ( 6.9889600 3.5550400 2.0248800 ) 65 Al tau( 65) = ( 11.0390400 3.5550400 6.0740740 ) 66 Al tau( 66) = ( 15.0880000 3.5550400 6.0740740 ) 67 Al tau( 67) = ( 2.9400000 3.5550400 6.0740740 ) 68 Al tau( 68) = ( 6.9889600 3.5550400 6.0740740 ) 69 Al tau( 69) = ( 11.0390400 3.5550400 10.1241170 ) 70 Al tau( 70) = ( 15.0880000 3.5550400 10.1241170 ) 71 Al tau( 71) = ( 2.9400000 3.5550400 10.1241170 ) 72 Al tau( 72) = ( 6.9889600 3.5550400 10.1241170 ) 73 Al tau( 73) = ( 11.0390400 3.5550400 14.1730270 ) 74 Al tau( 74) = ( 15.0880000 3.5550400 14.1730270 ) 75 Al tau( 75) = ( 2.9400000 3.5550400 14.1730270 ) 76 Al tau( 76) = ( 6.9889600 3.5550400 14.1730270 ) 77 Al tau( 77) = ( 11.0390400 3.5550400 18.2230700 ) 78 Al tau( 78) = ( 15.0880000 3.5550400 18.2230700 ) 79 Al tau( 79) = ( 2.9400000 3.5550400 18.2230700 ) 80 Al tau( 80) = ( 6.9889600 3.5550400 18.2230700 ) 81 Al tau( 81) = ( 11.0390400 3.5550400 22.2719810 ) 82 Al tau( 82) = ( 15.0880000 3.5550400 22.2719810 ) 83 Al tau( 83) = ( 2.9400000 3.5550400 22.2719810 ) 84 Al tau( 84) = ( 6.9889600 3.5550400 22.2719810 ) 85 Al tau( 85) = ( 13.0630400 5.5800000 26.2971020 ) 86 Al tau( 86) = ( 0.9150400 5.5800000 26.2971020 ) 87 Al tau( 87) = ( 4.9640000 5.5800000 26.2971020 ) 88 Al tau( 88) = ( 9.0139200 5.5800000 26.2971020 ) 89 Al tau( 89) = ( 13.0630400 5.5800000 2.0248800 ) 90 Al tau( 90) = ( 0.9150400 5.5800000 2.0248800 ) 91 Al tau( 91) = ( 4.9640000 5.5800000 2.0248800 ) 92 Al tau( 92) = ( 9.0139200 5.5800000 2.0248800 ) 93 Al tau( 93) = ( 13.0630400 5.5800000 6.0740740 ) 94 Al tau( 94) = ( 0.9150400 5.5800000 6.0740740 ) 95 Al tau( 95) = ( 4.9640000 5.5800000 6.0740740 ) 96 Al tau( 96) = ( 9.0139200 5.5800000 6.0740740 ) 97 Al tau( 97) = ( 13.0630400 5.5800000 10.1241170 ) 98 Al tau( 98) = ( 0.9150400 5.5800000 10.1241170 ) 99 Al tau( 99) = ( 4.9640000 5.5800000 10.1241170 ) 100 Al tau(100) = ( 9.0139200 5.5800000 10.1241170 ) 101 Al tau(101) = ( 13.0630400 5.5800000 14.1730270 ) 102 Al tau(102) = ( 0.9150400 5.5800000 14.1730270 ) 103 Al tau(103) = ( 4.9640000 5.5800000 14.1730270 ) 104 Al tau(104) = ( 9.0139200 5.5800000 14.1730270 ) 105 Al tau(105) = ( 13.0630400 5.5800000 18.2230700 ) 106 Al tau(106) = ( 0.9150400 5.5800000 18.2230700 ) 107 Al tau(107) = ( 4.9640000 5.5800000 18.2230700 ) 108 Al tau(108) = ( 9.0139200 5.5800000 18.2230700 ) 109 Al tau(109) = ( 13.0630400 5.5800000 22.2719810 ) 110 Al tau(110) = ( 0.9150400 5.5800000 22.2719810 ) 111 Al tau(111) = ( 4.9640000 5.5800000 22.2719810 ) 112 Al tau(112) = ( 9.0139200 5.5800000 22.2719810 ) 113 C tau(113) = ( 5.6270400 0.0000000 22.3679860 ) 114 C tau(114) = ( 4.1939200 0.0000000 22.3628880 ) 115 C tau(115) = ( 6.3260800 0.0000000 21.1949710 ) 116 C tau(116) = ( 5.6470400 0.0000000 19.9290670 ) 117 C tau(117) = ( 4.1920000 0.0000000 19.9239700 ) 118 C tau(118) = ( 3.5049600 0.0000000 21.1839260 ) 119 C tau(119) = ( 6.3320000 0.0000000 18.7209360 ) 120 C tau(120) = ( 5.6579200 0.0000000 17.4771220 ) 121 C tau(121) = ( 4.2009600 0.0000000 17.4720240 ) 122 C tau(122) = ( 3.5169600 0.0000000 18.7098910 ) 123 C tau(123) = ( 6.3430400 0.0000000 16.2531310 ) 124 C tau(124) = ( 5.6670400 0.0000000 15.0240430 ) 125 C tau(125) = ( 4.2100800 0.0000000 15.0189460 ) 126 C tau(126) = ( 3.5249600 0.0000000 16.2420860 ) 127 C tau(127) = ( 6.3510400 0.0000000 13.7850430 ) 128 C tau(128) = ( 5.6760000 0.0000000 12.5720980 ) 129 C tau(129) = ( 4.2200000 0.0000000 12.5658670 ) 130 C tau(130) = ( 3.5350400 0.0000000 13.7751310 ) 131 C tau(131) = ( 6.3640000 0.0000000 11.3110080 ) 132 C tau(132) = ( 5.6750400 0.0000000 10.1320460 ) 133 C tau(133) = ( 4.2409600 0.0000000 10.1269490 ) 134 C tau(134) = ( 3.5420800 0.0000000 11.2999630 ) 135 H tau(135) = ( 6.1550400 0.0000000 23.3189710 ) 136 H tau(136) = ( 3.6600000 0.0000000 23.3090590 ) 137 H tau(137) = ( 7.4129600 0.0000000 21.1961040 ) 138 H tau(138) = ( 2.4169600 0.0000000 21.1779790 ) 139 H tau(139) = ( 7.4209600 0.0000000 18.7249010 ) 140 H tau(140) = ( 2.4280000 0.0000000 18.7059260 ) 141 H tau(141) = ( 7.4310400 0.0000000 16.2570960 ) 142 H tau(142) = ( 2.4369600 0.0000000 16.2381220 ) 143 H tau(143) = ( 7.4400000 0.0000000 13.7890080 ) 144 H tau(144) = ( 2.4470400 0.0000000 13.7708830 ) 145 H tau(145) = ( 7.4510400 0.0000000 11.3180880 ) 146 H tau(146) = ( 6.2089600 0.0000000 9.1858750 ) 147 H tau(147) = ( 3.7139200 0.0000000 9.1770960 ) 148 H tau(148) = ( 2.4550400 0.0000000 11.2979810 ) number of k points= 6 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.2500000 k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 0.5000000 k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.2500000 k( 4) = ( -0.1250000 0.1250000 0.0000000), wk = 0.2500000 k( 5) = ( -0.1250000 0.3750000 0.0000000), wk = 0.5000000 k( 6) = ( -0.3750000 0.3750000 0.0000000), wk = 0.2500000 G cutoff = 311.2587 ( 20309 G-vectors) FFT grid: ( 36, 18, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.22 Mb ( 1301, 263) NL pseudopotentials 9.33 Mb ( 1301, 470) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.08 Mb ( 10158) G-vector shells 0.01 Mb ( 1890) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.88 Mb ( 1301,1052) Each subspace H/S matrix 16.89 Mb ( 1052,1052) Each matrix 1.89 Mb ( 470, 263) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 437.76866, renormalised to 438.00000 Starting wfc are 1110 atomic wfcs total cpu time spent up to now is 96.96 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 197.63 secs total energy = 8665.10845872 Ry Harris-Foulkes estimate = 7175.16827036 Ry estimated scf accuracy < 3025.00277335 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 326.87 secs total energy = 8581.43297067 Ry Harris-Foulkes estimate = 8354.66729154 Ry estimated scf accuracy < 504.67145873 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 403.04 secs total energy = 8676.09397725 Ry Harris-Foulkes estimate = 8521.01065447 Ry estimated scf accuracy < 523.30597515 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 519.82 secs total energy = 8724.87338009 Ry Harris-Foulkes estimate = 8510.54638654 Ry estimated scf accuracy < 1876.86065358 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 625.36 secs total energy = 8659.00228773 Ry Harris-Foulkes estimate = 8622.78956889 Ry estimated scf accuracy < 157.96708769 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 676.84 secs total energy = 8653.61277786 Ry Harris-Foulkes estimate = 8640.75791155 Ry estimated scf accuracy < 43.65344472 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.97E-03, avg # of iterations = 4.0 total cpu time spent up to now is 727.06 secs total energy = 8661.37171119 Ry Harris-Foulkes estimate = 8636.36426395 Ry estimated scf accuracy < 344.99274369 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.97E-03, avg # of iterations = 3.0 total cpu time spent up to now is 767.02 secs total energy = 8649.69090985 Ry Harris-Foulkes estimate = 8646.86846661 Ry estimated scf accuracy < 19.92619639 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 2.0 total cpu time spent up to now is 798.31 secs total energy = 8648.87027456 Ry Harris-Foulkes estimate = 8647.92894811 Ry estimated scf accuracy < 2.88299570 Ry iteration # 10 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 4.7 total cpu time spent up to now is 845.56 secs total energy = 8648.84541209 Ry Harris-Foulkes estimate = 8647.94570969 Ry estimated scf accuracy < 6.04940086 Ry iteration # 11 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 3.2 total cpu time spent up to now is 880.69 secs total energy = 8648.46654066 Ry Harris-Foulkes estimate = 8648.32561461 Ry estimated scf accuracy < 0.66221013 Ry iteration # 12 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 5.7 total cpu time spent up to now is 926.07 secs total energy = 8648.42953235 Ry Harris-Foulkes estimate = 8648.40391164 Ry estimated scf accuracy < 0.08651884 Ry iteration # 13 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 6.7 total cpu time spent up to now is 983.16 secs total energy = 8648.42740356 Ry Harris-Foulkes estimate = 8648.41440609 Ry estimated scf accuracy < 0.05873732 Ry iteration # 14 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 5.0 total cpu time spent up to now is 1024.30 secs total energy = 8648.42748710 Ry Harris-Foulkes estimate = 8648.41883098 Ry estimated scf accuracy < 0.06657013 Ry iteration # 15 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 6.0 total cpu time spent up to now is 1069.96 secs total energy = 8648.42689016 Ry Harris-Foulkes estimate = 8648.41789950 Ry estimated scf accuracy < 0.11049865 Ry iteration # 16 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 2.5 total cpu time spent up to now is 1106.38 secs total energy = 8648.42323683 Ry Harris-Foulkes estimate = 8648.42230627 Ry estimated scf accuracy < 0.00332145 Ry iteration # 17 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 6.8 total cpu time spent up to now is 1160.16 secs total energy = 8648.42336006 Ry Harris-Foulkes estimate = 8648.42221356 Ry estimated scf accuracy < 0.01530651 Ry iteration # 18 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1191.89 secs total energy = 8648.42280443 Ry Harris-Foulkes estimate = 8648.42269597 Ry estimated scf accuracy < 0.00115736 Ry iteration # 19 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1220.53 secs total energy = 8648.42277805 Ry Harris-Foulkes estimate = 8648.42275018 Ry estimated scf accuracy < 0.00010695 Ry iteration # 20 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1254.83 secs total energy = 8648.42277781 Ry Harris-Foulkes estimate = 8648.42275959 Ry estimated scf accuracy < 0.00008598 Ry iteration # 21 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1287.53 secs total energy = 8648.42277732 Ry Harris-Foulkes estimate = 8648.42276142 Ry estimated scf accuracy < 0.00010934 Ry iteration # 22 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1319.03 secs total energy = 8648.42277121 Ry Harris-Foulkes estimate = 8648.42276597 Ry estimated scf accuracy < 0.00002918 Ry iteration # 23 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1351.13 secs total energy = 8648.42276943 Ry Harris-Foulkes estimate = 8648.42276757 Ry estimated scf accuracy < 0.00001046 Ry iteration # 24 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1383.14 secs total energy = 8648.42276895 Ry Harris-Foulkes estimate = 8648.42276824 Ry estimated scf accuracy < 0.00000399 Ry iteration # 25 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1415.34 secs total energy = 8648.42276898 Ry Harris-Foulkes estimate = 8648.42276821 Ry estimated scf accuracy < 0.00000995 Ry iteration # 26 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-10, avg # of iterations = 1.8 total cpu time spent up to now is 1446.63 secs total energy = 8648.42276734 Ry Harris-Foulkes estimate = 8648.42276847 Ry estimated scf accuracy < 0.00000120 Ry iteration # 27 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1478.44 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 2567 PWs) bands (ev): -110.0235-108.6150-107.1825-107.1378-106.6526-105.9485-102.8597-102.4772 -102.1135 -99.3821 -98.8816 -96.9798 -96.8877 -94.4761 -93.9057 -90.1915 -90.0846 -89.8617 -88.8331 -88.4322 -88.2768 -88.2410 -85.2700 -84.7009 -84.3667 -81.7147 -81.6605 -81.1238 -80.9707 -79.6977 -79.4005 -79.2566 -79.0815 -79.0380 -78.3881 -64.4940 -64.4347 -63.6745 -63.2193 -61.6582 -61.1258 -58.7029 -58.4515 -58.2118 -58.0120 -57.8088 -57.6987 -57.3704 -57.1001 -55.4687 -55.2660 -53.9877 -53.6834 -53.1940 -52.6883 -51.6255 -51.2523 -50.7673 -50.5809 -50.4335 -49.8100 -49.3599 -47.8865 -43.9615 -42.9740 -42.8395 -42.3891 -42.3597 -42.2381 -41.8697 -41.5386 -41.2293 -40.6469 -40.2157 -38.5365 -38.2241 -36.7522 -32.9320 -32.4705 -32.1226 -31.5123 -31.3435 -31.1711 -31.0460 -30.8966 -26.0026 -24.6255 -24.4703 -23.2506 -22.7461 -22.5131 -20.5949 -20.3457 -20.1602 -19.9171 -19.6139 -19.3056 -18.4057 -18.3224 -18.1968 -17.9893 -17.9101 -17.6931 -16.7114 -15.9700 -15.5028 -14.8961 -14.7155 -14.4165 -14.2193 -12.5576 -12.2641 -11.3462 -11.1838 -9.9777 -9.8841 -9.2764 -4.0734 -3.7247 -2.6914 -2.3313 -1.6083 -1.4453 -1.0261 -0.5766 0.1653 1.0054 1.2479 1.5306 1.8792 2.4027 2.6311 3.0331 3.2172 3.4662 3.6699 4.0292 4.2158 4.4992 4.7424 4.9354 5.1042 5.5591 5.6371 5.8618 6.1503 6.4849 6.5667 6.6889 6.7867 6.8685 7.2955 7.3584 7.5668 7.7072 7.9704 8.1090 8.3197 8.6078 8.7207 8.8273 9.0729 9.3377 9.4193 9.5376 9.7438 9.9300 10.1587 10.3929 10.5391 10.7727 11.1878 11.3528 11.5321 11.6623 11.8561 12.0746 12.2590 12.5467 12.6657 12.9582 13.0644 13.2785 13.4642 13.6205 13.8443 14.0118 14.1049 14.2230 14.5151 14.7296 14.9781 15.1755 15.4739 15.5949 15.7292 15.9002 16.0849 16.1895 16.2926 16.3746 16.5210 16.7226 16.8039 17.0122 17.1900 17.3397 17.3868 17.5368 17.6507 17.7650 17.7869 17.8652 17.9804 18.0558 18.1558 18.3547 18.4280 18.5274 18.5545 18.6268 18.8677 18.9728 19.0449 19.1356 19.2334 19.4192 19.4643 19.6203 19.7059 19.8944 20.0788 20.1951 20.3553 20.4295 20.5311 20.6204 20.7114 20.8325 20.9639 21.0914 21.2455 21.4135 21.4989 21.6252 21.7645 21.8314 21.9212 21.9875 22.1494 22.1995 22.3063 22.4082 22.4673 22.5756 22.6318 22.7901 22.8251 22.8853 23.0168 23.0473 23.1602 23.3054 k = 0.1250 0.3750 0.0000 ( 2541 PWs) bands (ev): -110.0941-109.1307-105.7657-104.8844-104.1550-103.6153-102.4605-101.7966 -101.0600 -99.0892 -98.4240 -96.7738 -96.5803 -95.4460 -89.7795 -89.6009 -89.3979 -88.1156 -88.0238 -87.2985 -87.0251 -86.9235 -86.9073 -83.9100 -83.6208 -80.9084 -80.8706 -79.5930 -79.4437 -79.2121 -78.4231 -78.2241 -77.9135 -77.6845 -77.5349 -63.3011 -63.1202 -62.7427 -62.3010 -61.2714 -60.6205 -58.6426 -58.4123 -58.1082 -56.6671 -56.4990 -56.4081 -56.2574 -56.2395 -55.3478 -55.1463 -53.6008 -53.1805 -52.6361 -52.1014 -51.3915 -51.1014 -50.9124 -50.2265 -49.8885 -48.9652 -48.2020 -48.0169 -43.3997 -42.5183 -42.1761 -42.0462 -41.3606 -41.1362 -40.9047 -40.7912 -40.7264 -40.6639 -40.3669 -38.6073 -38.3921 -36.7784 -32.5944 -32.0863 -31.7911 -31.7676 -31.5235 -31.0400 -29.9060 -29.4882 -25.1362 -23.0697 -22.0321 -21.5009 -20.7403 -20.6135 -20.3339 -19.5540 -19.1694 -18.8527 -18.6378 -18.5657 -18.3420 -18.2171 -18.1441 -17.9288 -17.7108 -17.4891 -17.2894 -16.4697 -15.8894 -15.0439 -13.7959 -12.7616 -12.5827 -10.5066 -9.9297 -9.7059 -9.3629 -9.1753 -8.8165 -8.5127 -8.1442 -4.0560 -3.5467 -2.3111 -1.3322 -1.2495 -0.7670 -0.4658 0.4090 1.0861 1.3819 1.5735 2.0877 2.6521 2.8381 3.2591 3.3714 3.6609 3.8320 4.2874 4.3958 4.7827 5.0320 5.1219 5.3185 5.8067 5.9467 6.1106 6.2756 6.6101 6.8559 7.0082 7.0822 7.1290 7.4595 7.6184 7.6812 7.9408 8.1618 8.2939 8.5665 8.7205 8.9211 9.1411 9.2585 9.4018 9.5032 9.6946 9.9534 10.1235 10.3652 10.4266 10.6964 10.9546 11.2202 11.3219 11.4930 11.6824 11.9018 12.0918 12.2716 12.5776 12.6455 12.9759 13.1133 13.3104 13.4936 13.6167 13.8214 13.9109 14.0163 14.2570 14.4833 14.7098 14.8853 15.0815 15.4773 15.5390 15.7947 15.9232 16.0817 16.1922 16.2593 16.3794 16.6762 16.7308 16.8964 17.0538 17.2337 17.3487 17.4972 17.5678 17.6902 17.8011 17.9344 18.0150 18.1044 18.2235 18.2678 18.4175 18.4876 18.5251 18.6859 18.7559 18.8559 19.0656 19.1208 19.3215 19.3745 19.5102 19.6552 19.9747 20.1262 20.2818 20.4288 20.4684 20.5431 20.7041 20.8424 20.8902 21.0511 21.1555 21.3544 21.4459 21.5432 21.6041 21.8212 21.8791 22.0630 22.1360 22.2354 22.3222 22.3926 22.4955 22.6008 22.7508 22.8557 22.8801 23.0182 23.1181 23.2374 23.3072 23.4845 23.5161 23.6073 23.6982 k = 0.3750 0.3750 0.0000 ( 2556 PWs) bands (ev): -110.1846-108.4251-105.9038-105.0183-104.0926-104.0240-102.1515-101.5727 -100.9405 -98.0922 -97.2942 -96.3899 -96.3246 -95.7719 -90.8465 -90.4659 -90.2364 -87.9819 -87.7437 -87.2559 -87.1573 -86.9159 -86.8920 -83.5303 -83.2741 -81.1061 -80.6538 -80.5690 -80.3847 -79.9219 -79.8408 -79.5055 -79.3106 -78.5329 -78.2879 -63.7223 -63.4664 -62.5313 -62.1074 -60.8605 -60.4457 -59.9420 -59.7331 -58.5098 -58.2653 -58.1941 -58.0646 -57.4511 -57.1634 -56.9431 -55.8463 -55.4346 -54.7178 -53.4858 -53.0336 -52.7095 -52.0340 -51.4997 -51.2326 -49.8889 -49.4453 -49.1836 -49.1140 -43.8369 -43.2251 -42.3920 -42.1123 -41.8773 -41.7842 -41.3736 -41.1826 -40.9224 -39.9711 -39.5841 -38.1056 -37.7726 -37.7201 -33.4762 -32.7489 -32.2819 -30.9758 -30.9304 -30.7676 -30.6853 -30.5805 -24.9787 -22.4351 -21.2627 -20.9745 -20.8520 -20.8263 -20.4920 -20.3690 -20.1639 -19.6930 -18.6844 -18.5092 -18.3330 -18.2815 -18.1644 -17.9443 -17.7297 -17.2662 -17.1968 -16.4699 -15.8116 -14.7214 -13.3819 -12.1872 -11.9488 -10.6428 -10.1611 -9.7116 -9.5162 -9.3351 -9.1379 -8.6163 -8.2671 -4.0608 -3.6746 -2.5162 -1.4399 -1.2614 -0.9807 -0.4212 0.3432 1.0524 1.3031 1.4828 2.1171 2.6949 2.8479 3.2130 3.2826 3.5497 3.7866 4.0621 4.3046 4.7338 4.9670 5.1215 5.2044 5.3389 5.5163 5.8716 6.1719 6.2893 6.4506 6.5493 6.8358 6.8821 7.2553 7.3792 7.4939 7.7896 8.1365 8.2632 8.3769 8.6089 8.6746 8.8656 9.2020 9.2394 9.5461 9.6967 9.8014 10.0941 10.1724 10.2966 10.4049 10.6468 10.9125 11.0820 11.3086 11.5326 11.6148 11.9245 12.2518 12.5578 12.6322 12.8622 13.0949 13.2674 13.4468 13.5348 13.7255 13.9334 14.0093 14.2844 14.4973 14.5725 14.8599 15.0184 15.4868 15.6967 15.7915 15.8112 16.0697 16.1581 16.2537 16.4586 16.5720 16.6469 16.7586 16.9851 17.1167 17.2372 17.3160 17.4963 17.6676 17.7276 17.8014 17.9857 18.0773 18.1727 18.2407 18.3583 18.4349 18.5111 18.6370 18.7103 18.8825 18.9720 19.1366 19.2295 19.4599 19.5569 19.6564 19.8917 20.0227 20.2330 20.3061 20.4453 20.5798 20.6523 20.7483 20.8660 21.0105 21.1072 21.2936 21.4090 21.5357 21.6454 21.6634 21.8617 21.9549 22.0951 22.1899 22.2707 22.3364 22.4585 22.5503 22.6717 22.7970 22.9343 22.9824 23.0426 23.1278 23.1560 23.3521 23.4451 23.5150 23.5905 k =-0.1250 0.1250 0.0000 ( 2567 PWs) bands (ev): -110.0240-108.6098-107.1759-107.1356-106.6483-105.9468-102.8607-102.4752 -102.1135 -99.3841 -98.8858 -96.9788 -96.8885 -94.4682 -93.8970 -90.1898 -90.0767 -89.8644 -88.8257 -88.4372 -88.2874 -88.2156 -85.2705 -84.7206 -84.3649 -81.7516 -81.6825 -81.0883 -80.9391 -79.6960 -79.4081 -79.2569 -79.0914 -79.0312 -78.4043 -64.4827 -64.4283 -63.6851 -63.2179 -61.6826 -61.1786 -58.4601 -58.2891 -58.1031 -57.9915 -57.8493 -57.7343 -57.3878 -57.1704 -55.7077 -55.4910 -53.9577 -53.6360 -53.1714 -52.6473 -51.6728 -51.2257 -50.6929 -50.4726 -50.3234 -49.8447 -49.4325 -47.8213 -43.9657 -42.9816 -42.8538 -42.3870 -42.3431 -42.2344 -41.8626 -41.5385 -41.2205 -40.6489 -40.1721 -38.5375 -38.2183 -36.7693 -32.9294 -32.4444 -32.1123 -31.5389 -31.3482 -31.1482 -31.0559 -30.9315 -26.0059 -24.6321 -24.4890 -23.2628 -22.7746 -22.5000 -20.5995 -20.3537 -20.1638 -19.9122 -19.6018 -19.2954 -18.3893 -18.3281 -18.2190 -17.9917 -17.8635 -17.7359 -16.7030 -15.9640 -15.4740 -14.9116 -14.7192 -14.4270 -14.2260 -12.5481 -12.2782 -11.3364 -11.1667 -9.9763 -9.8925 -9.2600 -4.0768 -3.7413 -2.7348 -2.3353 -1.6348 -1.3959 -0.9351 -0.5171 0.1740 1.0003 1.2438 1.4846 1.8462 2.4941 2.6652 3.0954 3.1892 3.4409 3.7383 4.0464 4.3406 4.5343 4.8180 4.9393 5.0709 5.5078 5.6594 5.8803 6.1429 6.3534 6.5034 6.6424 6.7674 6.8861 7.1903 7.3046 7.5038 7.7050 7.9477 8.1030 8.2518 8.6664 8.6900 8.8162 9.0893 9.2906 9.4200 9.5087 9.7421 9.7957 10.1412 10.4115 10.5513 10.7661 11.1677 11.2679 11.4601 11.6789 11.8621 12.0918 12.2816 12.5554 12.6559 12.9168 13.1153 13.2710 13.4910 13.6044 13.8523 14.0137 14.1349 14.2489 14.5853 14.7488 15.0351 15.2182 15.4995 15.6257 15.7639 15.9308 16.0538 16.2087 16.2408 16.3522 16.5359 16.7339 16.8521 16.9996 17.1506 17.2901 17.4080 17.4749 17.6534 17.7399 17.8359 17.9209 18.0067 18.0672 18.1739 18.2839 18.4127 18.5037 18.5211 18.6273 18.8181 18.9064 19.0377 19.1132 19.2746 19.3488 19.4640 19.5788 19.6437 19.9089 20.0812 20.1470 20.3640 20.4431 20.5379 20.6343 20.7122 20.8323 20.9477 21.1017 21.2349 21.4105 21.5155 21.6159 21.7741 21.8362 21.9183 22.0456 22.1215 22.1878 22.2272 22.4135 22.5028 22.6041 22.6536 22.7282 22.8052 22.9119 22.9628 23.1447 23.1919 23.3427 k =-0.1250 0.3750 0.0000 ( 2541 PWs) bands (ev): -110.1080-109.1327-105.7684-104.8878-104.1546-103.6133-102.4649-101.7951 -101.0542 -99.0885 -98.4252 -96.7734 -96.5793 -95.4428 -89.7801 -89.6070 -89.3992 -88.1120 -88.0135 -87.2808 -87.0047 -86.9126 -86.8985 -83.8990 -83.6371 -80.8992 -80.8521 -79.5540 -79.4393 -79.2336 -78.4661 -78.2535 -77.9475 -77.6930 -77.5373 -63.2898 -63.0925 -62.7243 -62.3353 -61.2714 -60.6707 -58.4100 -58.3313 -58.0536 -57.1717 -56.8516 -56.6437 -56.3749 -56.2354 -54.7922 -54.5966 -53.7319 -53.1538 -52.4611 -51.9367 -51.4555 -51.0516 -50.7221 -50.1324 -49.7802 -48.8549 -48.3417 -48.2266 -43.4051 -42.5346 -42.1482 -42.0347 -41.3441 -41.1309 -40.8932 -40.8143 -40.7372 -40.6732 -40.3737 -38.6068 -38.3841 -36.7926 -32.6224 -32.1370 -31.8139 -31.7910 -31.5366 -31.0390 -29.8740 -29.4554 -25.1322 -23.0664 -22.0311 -21.5017 -20.7356 -20.6189 -20.3307 -19.5353 -19.1650 -18.8435 -18.6084 -18.5595 -18.3304 -18.2457 -18.1583 -17.9194 -17.7038 -17.4769 -17.2726 -16.4805 -15.8850 -15.0584 -13.7910 -12.7643 -12.5803 -10.5050 -9.9359 -9.6905 -9.3409 -9.2345 -8.8306 -8.5052 -8.1391 -4.0589 -3.6149 -2.4463 -1.4462 -1.1644 -0.8156 -0.3400 0.4258 1.0910 1.4295 1.7844 2.1463 2.7206 2.9156 3.2267 3.3646 3.7257 3.8676 4.3295 4.4749 4.8007 5.0520 5.1255 5.4374 5.7550 5.9904 6.0992 6.2475 6.4634 6.5783 6.8120 6.9841 7.0957 7.2953 7.5791 7.6693 7.8729 8.0021 8.2770 8.4947 8.5825 8.8762 9.1266 9.3324 9.4815 9.6101 9.8022 10.0474 10.1453 10.3475 10.5000 10.7212 10.9304 11.2217 11.4399 11.5756 11.7671 11.9578 12.0964 12.2460 12.5231 12.6294 12.8895 13.1158 13.3272 13.5088 13.5982 13.8369 13.9091 14.0920 14.2275 14.5330 14.7115 14.9054 15.1180 15.4114 15.6083 15.7611 15.9420 16.0819 16.1019 16.1816 16.3876 16.5660 16.7726 16.9711 17.0149 17.2146 17.3905 17.4607 17.5437 17.7136 17.8385 17.9355 18.0465 18.1319 18.2645 18.3114 18.3703 18.4706 18.5068 18.6929 18.7491 18.8126 19.0448 19.1111 19.1486 19.3913 19.5044 19.5848 19.9247 20.2350 20.3621 20.4017 20.4860 20.5111 20.7434 20.7820 20.8879 20.9914 21.0602 21.3534 21.5313 21.6378 21.7030 21.8721 21.9022 22.0544 22.1075 22.2464 22.2878 22.4112 22.4713 22.5734 22.6926 22.7891 22.8457 22.9652 23.1854 23.2607 23.3809 23.4919 23.5638 23.6518 23.7336 k =-0.3750 0.3750 0.0000 ( 2556 PWs) bands (ev): -110.2023-108.4271-105.9022-105.0169-104.0968-104.0255-102.1573-101.5734 -100.9386 -98.0864 -97.2876 -96.3899 -96.3243 -95.7723 -90.8312 -90.4727 -90.2396 -87.9762 -87.7389 -87.2600 -87.1697 -86.9218 -86.8966 -83.5410 -83.2729 -81.1195 -80.6324 -80.5592 -80.3625 -79.9409 -79.8526 -79.5078 -79.3000 -78.5436 -78.2919 -63.7420 -63.4753 -62.5346 -62.1264 -60.8236 -60.5174 -60.2338 -59.6754 -58.8481 -58.4480 -58.0880 -57.9155 -57.4522 -57.1413 -56.5200 -55.5892 -55.2566 -54.4786 -53.4610 -53.0113 -52.6311 -52.0172 -51.7492 -51.4509 -49.9018 -49.4200 -49.1328 -49.0547 -43.8489 -43.2218 -42.3757 -42.1044 -41.8712 -41.7817 -41.3894 -41.2038 -40.9373 -40.0124 -39.5686 -38.1127 -37.7863 -37.7347 -33.5164 -32.7883 -32.2979 -30.9894 -30.9315 -30.7751 -30.6860 -30.5490 -24.9853 -22.4333 -21.2588 -20.9806 -20.8772 -20.8254 -20.4906 -20.3698 -20.1612 -19.6812 -18.7388 -18.5007 -18.3683 -18.2522 -18.1291 -17.9032 -17.7523 -17.2467 -17.1821 -16.4833 -15.8171 -14.7280 -13.3569 -12.1919 -11.9516 -10.6376 -10.1567 -9.7020 -9.4728 -9.2912 -9.1382 -8.6266 -8.2654 -4.0673 -3.6016 -2.4328 -1.3394 -1.1717 -0.9813 -0.3290 0.4029 1.0303 1.2623 1.3900 2.0851 2.6894 2.8599 3.1533 3.2654 3.4717 3.6700 3.9328 4.2785 4.7120 4.8230 4.9371 5.1161 5.3763 5.5293 5.8534 6.0971 6.1920 6.4647 6.5941 6.8770 6.9364 7.1880 7.3310 7.4685 7.6972 8.0778 8.1660 8.2603 8.5782 8.7100 8.8949 9.2021 9.3929 9.5538 9.6867 9.8253 10.0019 10.2482 10.4484 10.5529 10.8945 10.9402 11.1126 11.2571 11.5609 11.6019 11.9677 12.2626 12.4913 12.6187 12.7934 13.0933 13.2547 13.4315 13.5474 13.7029 13.9401 14.0808 14.2398 14.4714 14.5910 14.8602 15.0535 15.4989 15.5961 15.8093 15.8619 16.0815 16.1741 16.2209 16.3917 16.5886 16.6536 16.7550 16.9317 17.0571 17.1787 17.2974 17.4009 17.6207 17.6970 17.9101 18.0027 18.0980 18.1295 18.2406 18.3482 18.4630 18.4980 18.6345 18.6873 18.8423 18.9800 19.0917 19.1792 19.4471 19.6423 19.6918 19.8446 19.9960 20.1469 20.3290 20.4516 20.6019 20.6567 20.7295 20.9491 21.0666 21.1201 21.3300 21.4193 21.5259 21.6109 21.7632 21.9344 22.0351 22.0624 22.1773 22.2531 22.3262 22.4346 22.6413 22.6649 22.7838 22.8545 22.9294 23.0198 23.1487 23.1795 23.2931 23.3593 23.4574 23.6316 the Fermi energy is 18.5971 ev ! total energy = 8648.42276769 Ry Harris-Foulkes estimate = 8648.42276721 Ry estimated scf accuracy < 0.00000052 Ry The total energy is the sum of the following terms: one-electron contribution = -9854.55007519 Ry hartree contribution = 4910.20366974 Ry xc contribution = -545.61576711 Ry ewald contribution = 14138.40305880 Ry smearing contrib. (-TS) = -0.01811855 Ry convergence has been achieved in 27 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 23.63653235 178.39575356 134.58881939 atom 2 type 1 force = 194.73231805 129.42752274 86.89591011 atom 3 type 1 force = -83.47708229 170.51401188 130.92893549 atom 4 type 1 force = -7.02792482 179.17781287 132.86881682 atom 5 type 1 force = 23.70469181 177.22259016 -135.59764144 atom 6 type 1 force = 193.98163745 128.16133268 -87.47678827 atom 7 type 1 force = -83.30272064 169.31942313 -131.87075800 atom 8 type 1 force = -7.04897748 177.97232014 -133.94321039 atom 9 type 1 force = 23.72137526 177.28607492 -135.54690227 atom 10 type 1 force = 192.90248621 128.92798313 -86.93247347 atom 11 type 1 force = -83.09598452 169.32922903 -131.87993626 atom 12 type 1 force = -7.03064655 178.03988291 -133.87412916 atom 13 type 1 force = 23.70859521 177.22446581 -135.53849278 atom 14 type 1 force = 193.63604144 128.30949491 -87.52979655 atom 15 type 1 force = -83.15991425 169.36357285 -131.85131015 atom 16 type 1 force = -7.01667160 178.01077812 -133.95370729 atom 17 type 1 force = 23.27240368 181.94633145 130.38451134 atom 18 type 1 force = 197.28185681 133.69598231 83.88051663 atom 19 type 1 force = -84.00857362 173.81899398 127.02264760 atom 20 type 1 force = -7.05587588 182.69061020 128.58026223 atom 21 type 1 force = 23.63600106 177.26446850 135.55928329 atom 22 type 1 force = 193.25397105 128.78919049 87.19974413 atom 23 type 1 force = -83.19246955 169.37234851 131.84905024 atom 24 type 1 force = -6.98864064 178.00878842 133.92798519 atom 25 type 1 force = 23.76480211 177.24363862 135.56443400 atom 26 type 1 force = 193.55774886 128.35502012 87.31610786 atom 27 type 1 force = -83.21046025 169.35373474 131.85469328 atom 28 type 1 force = -7.04013165 178.02980003 133.85960366 atom 29 type 1 force = 83.13440857 -170.42988616 130.86747348 atom 30 type 1 force = -195.24519286 -129.36137794 86.86489346 atom 31 type 1 force = -24.64286701 -178.86558549 135.22173378 atom 32 type 1 force = 8.67098360 -178.73456572 132.24176859 atom 33 type 1 force = 82.90710743 -169.21651408 -131.80078760 atom 34 type 1 force = -194.17179296 -128.17847911 -87.49080022 atom 35 type 1 force = -24.80748847 -177.65861121 -136.23246830 atom 36 type 1 force = 8.62820765 -177.56875005 -133.32531213 atom 37 type 1 force = 82.40388419 -169.06733354 -131.53487605 atom 38 type 1 force = -194.12156045 -128.35336678 -87.53974107 atom 39 type 1 force = -24.66343110 -177.67980782 -136.19706750 atom 40 type 1 force = 8.60623650 -177.58087841 -133.29107326 atom 41 type 1 force = 82.82137136 -169.26888608 -131.79357826 atom 42 type 1 force = -194.14442157 -128.25586599 -87.47936192 atom 43 type 1 force = -24.65827592 -177.69790008 -136.21949325 atom 44 type 1 force = 8.61004511 -177.58380970 -133.31634493 atom 45 type 1 force = 83.23966698 -173.51783577 126.85522502 atom 46 type 1 force = -198.85304542 -132.94089313 84.10081966 atom 47 type 1 force = -24.23476190 -182.36041760 131.03611350 atom 48 type 1 force = 8.70331618 -182.21790148 127.97358684 atom 49 type 1 force = 82.39464261 -169.02320691 131.52835082 atom 50 type 1 force = -194.04813163 -128.23798480 87.44351412 atom 51 type 1 force = -24.66242693 -177.67966247 136.18768481 atom 52 type 1 force = 8.59129674 -177.55012119 133.29191272 atom 53 type 1 force = 82.85338894 -169.29264626 131.78738598 atom 54 type 1 force = -194.13519729 -128.28475363 87.54334111 atom 55 type 1 force = -24.74838932 -177.70157908 136.23408271 atom 56 type 1 force = 8.65574409 -177.59121342 133.27920845 atom 57 type 1 force = 23.21523362 -181.84627835 -130.67444545 atom 58 type 1 force = 196.13644931 -131.58772790 -84.76020716 atom 59 type 1 force = -84.06883371 -174.03570941 -127.18490517 atom 60 type 1 force = -7.06989064 -182.58694802 -128.81830015 atom 61 type 1 force = 23.63971441 -177.21358275 -135.64850661 atom 62 type 1 force = 192.43991894 -127.38975334 -87.96958047 atom 63 type 1 force = -83.17662917 -169.40637916 -131.85860611 atom 64 type 1 force = -7.02032609 -177.94513830 -133.89991819 atom 65 type 1 force = 23.77395624 -177.24840804 -135.54440364 atom 66 type 1 force = 193.45207384 -128.07142267 -87.65334567 atom 67 type 1 force = -83.22530968 -169.40357893 -131.77907471 atom 68 type 1 force = -7.04046175 -177.94759130 -133.93318614 atom 69 type 1 force = 23.66661125 -178.43251014 -134.29301326 atom 70 type 1 force = 194.35171840 -129.15718678 -86.54810733 atom 71 type 1 force = -83.46308593 -170.53083240 -130.63897972 atom 72 type 1 force = -7.05217183 -179.12575468 -132.60439425 atom 73 type 1 force = 23.70075617 -177.19629879 135.54760188 atom 74 type 1 force = 193.95433894 -128.12212667 87.41943509 atom 75 type 1 force = -83.29671492 -169.34179865 131.83189434 atom 76 type 1 force = -7.06242566 -177.96162547 133.91194354 atom 77 type 1 force = 23.70898973 -177.22467719 135.58448104 atom 78 type 1 force = 192.43784998 -127.50674016 88.32806734 atom 79 type 1 force = -83.14368034 -169.45347497 131.80189039 atom 80 type 1 force = -7.03726568 -177.93198520 133.90946056 atom 81 type 1 force = 23.73406261 -177.23137960 135.57277118 atom 82 type 1 force = 192.98164587 -127.82590546 86.93681747 atom 83 type 1 force = -83.16100038 -169.41076881 131.85137746 atom 84 type 1 force = -7.03591881 -177.96907056 133.88115093 atom 85 type 1 force = 83.71098327 174.01539718 -127.23894080 atom 86 type 1 force = -198.89959341 132.71487367 -84.26065128 atom 87 type 1 force = -24.11338393 182.32850040 -131.25559390 atom 88 type 1 force = 8.69002654 182.28785450 -128.21508372 atom 89 type 1 force = 82.77919932 169.37253307 -131.89221157 atom 90 type 1 force = -194.11480143 128.25861808 -87.50227778 atom 91 type 1 force = -24.63115981 177.67336338 -136.20049847 atom 92 type 1 force = 8.58539777 177.60236760 -133.25765506 atom 93 type 1 force = 82.91656408 169.27368992 -131.75192920 atom 94 type 1 force = -194.11668358 128.21903779 -87.46012330 atom 95 type 1 force = -24.67975164 177.70864920 -136.20307442 atom 96 type 1 force = 8.60649087 177.65421195 -133.34551061 atom 97 type 1 force = 83.16320697 170.37967367 -130.54297797 atom 98 type 1 force = -195.24803001 129.36775035 -86.59079601 atom 99 type 1 force = -24.61508587 178.86154643 -134.93255267 atom 100 type 1 force = 8.63347004 178.78815262 -131.97214467 atom 101 type 1 force = 82.90901892 169.25098617 131.74776849 atom 102 type 1 force = -194.18104453 128.16696484 87.44676939 atom 103 type 1 force = -24.79546796 177.64939711 136.20755836 atom 104 type 1 force = 8.62831987 177.59428081 133.28240292 atom 105 type 1 force = 82.84167500 169.39824943 131.85953942 atom 106 type 1 force = -194.13211434 128.19402288 87.46468942 atom 107 type 1 force = -24.56350692 177.69692071 136.19359852 atom 108 type 1 force = 8.57176468 177.64320911 133.28866558 atom 109 type 1 force = 82.84979516 169.29021955 131.80798687 atom 110 type 1 force = -194.14987141 128.21525495 87.47765280 atom 111 type 1 force = -24.64225145 177.68247060 136.19243350 atom 112 type 1 force = 8.60957089 177.61348472 133.26877767 atom 113 type 3 force = 0.20014315 0.00624523 -0.03079265 atom 114 type 3 force = 0.68915555 -0.50532716 0.63069706 atom 115 type 3 force = -3.24810884 -0.00863031 0.23155147 atom 116 type 3 force = 0.01065600 0.00635356 0.32487715 atom 117 type 3 force = 2.39585669 -1.70925812 -1.03467581 atom 118 type 3 force = 3.16179330 0.00568048 -0.02289528 atom 119 type 3 force = -2.96338608 -0.00839564 -0.06480610 atom 120 type 3 force = 0.02309428 0.01032948 0.02721081 atom 121 type 3 force = 3.95435841 -2.45314698 0.72940566 atom 122 type 3 force = 2.97445686 -0.01178510 -0.25975111 atom 123 type 3 force = -2.60213369 -0.01254547 0.11066682 atom 124 type 3 force = 0.11013026 0.00376136 -0.06627409 atom 125 type 3 force = 0.62440264 -0.32603814 0.20247539 atom 126 type 3 force = 2.77612198 -0.00937615 -0.08627476 atom 127 type 3 force = -2.87692175 -0.05910660 0.19979144 atom 128 type 3 force = 0.19480011 0.01758629 -0.51771029 atom 129 type 3 force = 0.48826102 -0.17554176 -0.28016329 atom 130 type 3 force = 3.09055424 -0.01277820 0.04203986 atom 131 type 3 force = -3.14201537 -0.01886302 -0.01831027 atom 132 type 3 force = 0.12047400 0.01848143 -0.05120916 atom 133 type 3 force = 0.55530513 -0.17723683 0.06305849 atom 134 type 3 force = 3.15431511 -0.02088662 -0.26759687 atom 135 type 2 force = 0.80174477 -1.68668145 0.69542580 atom 136 type 2 force = -0.80253024 -0.02613805 -0.25593931 atom 137 type 2 force = -4.20614090 -0.00610486 21.82922570 atom 138 type 2 force = 4.34136807 -0.01154056 -22.03964443 atom 139 type 2 force = -5.75708905 0.01724965 17.56573263 atom 140 type 2 force = 5.81639141 -0.00297874 -17.60101199 atom 141 type 2 force = -5.13922063 0.00301259 18.62958178 atom 142 type 2 force = 5.09166086 -0.00209674 -18.60546290 atom 143 type 2 force = -6.65752820 0.03006990 19.00091591 atom 144 type 2 force = 6.58153068 0.02565014 -19.00051512 atom 145 type 2 force = -2.95805211 -0.00001508 18.11696262 atom 146 type 2 force = 0.87413832 -0.02303681 0.29050869 atom 147 type 2 force = 1.13821472 -0.02500534 0.51093858 atom 148 type 2 force = 3.01415277 -0.00025563 -17.90413690 Total force = 2455.587217 Total SCF correction = 0.002462 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P=******** 2.45345858 -0.00504530 -0.00234641 360916.16 -742.19 -345.17 -0.00504530 0.58070650 -0.00041643 -742.19 85424.86 -61.26 -0.00234641 -0.00041643 -0.04956389 -345.17 -61.26 -7291.10 Writing output data file Al.save init_run : 96.56s CPU 96.89s WALL ( 1 calls) electrons : 1373.17s CPU 1381.51s WALL ( 1 calls) forces : 10.52s CPU 10.58s WALL ( 1 calls) stress : 13.11s CPU 13.21s WALL ( 1 calls) Called by init_run: wfcinit : 96.17s CPU 96.46s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 1359.57s CPU 1367.16s WALL ( 27 calls) sum_band : 12.91s CPU 13.27s WALL ( 27 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 28 calls) mix_rho : 0.17s CPU 0.19s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.94s CPU 0.95s WALL ( 114 calls) cegterg : 1356.14s CPU 1359.30s WALL ( 54 calls) Called by *egterg: h_psi : 400.24s CPU 401.21s WALL ( 256 calls) g_psi : 0.69s CPU 0.69s WALL ( 200 calls) cdiaghg : 438.64s CPU 438.96s WALL ( 254 calls) Called by h_psi: add_vuspsi : 169.07s CPU 169.26s WALL ( 256 calls) General routines calbec : 175.46s CPU 175.60s WALL ( 260 calls) cft3s : 67.17s CPU 67.54s WALL ( 89410 calls) davcio : 0.00s CPU 0.73s WALL ( 168 calls) Parallel routines fft_scatter : 9.06s CPU 9.47s WALL ( 89410 calls) PWSCF : 24m53.47s CPU time, 25m 2.34s WALL time This run was terminated on: 13:34:18 15Jun2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=