Program PWSCF v.4.1 starts ... Today is 31Mar2010 at 12: 8:18 Parallel version (MPI) Number of processors in use: 288 K-points division: npool = 8 R & G space division: proc/pool = 36 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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... file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Atomic positions and unit cell read from directory: ./Fe.save/ Failed to open directory or to read data file! Using input atomic positions and unit cell Subspace diagonalization in iterative solution of the eigenvalue problem: a parallel distributed memory algorithm will be used, eigenstates matrixes will be distributed block like on ortho sub-group = 6* 6 procs Planes per process (thick) : nr3 =288 npp = 8 ncplane = 9216 Planes per process (smooth): nr3s=180 npps= 5 ncplanes= 3600 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 8 175 24222 5 70 6137 22 1105 2 8 175 24222 5 69 6121 22 1101 3 8 175 24222 5 69 6121 22 1101 4 8 175 24220 5 69 6109 22 1103 5 8 175 24220 5 70 6129 22 1103 6 8 175 24220 5 70 6125 22 1103 7 8 174 24217 5 69 6105 22 1097 8 8 175 24220 5 70 6117 22 1097 9 8 175 24223 5 70 6131 22 1097 10 8 174 24216 5 70 6117 22 1103 11 8 174 24216 5 70 6111 22 1103 12 8 174 24216 5 70 6113 22 1103 13 8 174 24216 5 70 6107 22 1105 14 8 174 24215 5 70 6111 22 1105 15 8 174 24215 5 70 6123 22 1105 16 8 174 24215 5 69 6124 21 1092 17 8 174 24215 5 69 6118 22 1099 18 8 174 24216 5 69 6126 22 1099 19 8 174 24216 5 69 6146 22 1104 20 8 174 24216 5 69 6148 22 1104 21 8 175 24220 5 69 6138 22 1103 22 8 175 24220 5 69 6134 22 1103 23 8 174 24216 5 70 6144 21 1092 24 8 174 24215 5 69 6130 21 1092 25 8 175 24220 5 70 6148 22 1099 26 8 175 24220 5 70 6146 22 1099 27 8 174 24214 5 70 6142 22 1097 28 8 174 24214 5 70 6137 22 1097 29 8 175 24223 5 70 6139 22 1097 30 8 175 24223 5 70 6156 22 1103 31 8 175 24223 5 69 6128 22 1103 32 8 175 24222 5 70 6137 22 1097 33 8 175 24221 5 70 6133 22 1096 34 8 175 24221 5 70 6147 22 1103 35 8 174 24216 5 70 6151 22 1103 36 8 175 24221 5 70 6142 22 1106 tot 288 6283 871867 180 2507 220691 789 39619 bravais-lattice index = 14 lattice parameter (a_0) = 4.6805 a.u. unit-cell volume = 18233.0523 (a.u.)^3 number of atoms/cell = 231 number of atomic types = 1 number of electrons = 1848.00 number of Kohn-Sham states= 1280 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.0800 number of iterations used = 8 TF mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 4.680474 celldm(2)= 17.962936 celldm(3)= 13.375969 celldm(4)= 0.671463 celldm(5)= 0.037380 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 17.962936 0.000000 ) a(3) = ( 0.499994 8.981466 9.899486 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 -0.050507 ) b(2) = ( 0.000000 0.055670 -0.050508 ) b(3) = ( 0.000000 0.000000 0.101015 ) PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84700 Fe( 1.00) Starting magnetic structure atomic species magnetization Fe 0.990 No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 Fe tau( 1) = ( 1.3958979 8.9814680 9.8625646 ) 2 Fe tau( 2) = ( 0.2225489 17.9629360 0.9083697 ) 3 Fe tau( 3) = ( 0.5642321 0.8155039 0.4358285 ) 4 Fe tau( 4) = ( 0.8854126 18.7757590 1.3825501 ) 5 Fe tau( 5) = ( 0.8422642 17.9629360 2.8080749 ) 6 Fe tau( 6) = ( 1.1390786 17.9629360 3.7600775 ) 7 Fe tau( 7) = ( 0.5378190 17.9629360 1.8571423 ) 8 Fe tau( 8) = ( 0.4949168 18.7756783 3.2836321 ) 9 Fe tau( 9) = ( 0.1954114 18.7743459 2.3321827 ) 10 Fe tau( 10) = ( 0.7878795 18.7785853 4.2355055 ) 11 Fe tau( 11) = ( 0.7249758 17.9629360 5.6615795 ) 12 Fe tau( 12) = ( 1.0191739 17.9629360 6.6123627 ) 13 Fe tau( 13) = ( 0.4322150 17.9629360 4.7111999 ) 14 Fe tau( 14) = ( 0.3698462 18.7787064 6.1368702 ) 15 Fe tau( 15) = ( 1.0786135 18.7798773 5.1863291 ) 16 Fe tau( 16) = ( 0.6640464 18.7761628 7.0880975 ) 17 Fe tau( 17) = ( 0.6236313 17.9629360 8.5148983 ) 18 Fe tau( 18) = ( 0.9411902 17.9629360 9.4629764 ) 19 Fe tau( 19) = ( 1.3173127 17.9629360 7.5637516 ) 20 Fe tau( 20) = ( 1.2773700 18.7764858 8.9891392 ) 21 Fe tau( 21) = ( 0.9653262 18.7750727 8.0397287 ) 22 Fe tau( 22) = ( 1.4096617 10.6154716 9.8650275 ) 23 Fe tau( 23) = ( 0.2371536 1.6283067 0.9100089 ) 24 Fe tau( 24) = ( 0.5921794 2.4466974 0.4418403 ) 25 Fe tau( 25) = ( 0.9161378 2.4397448 1.3864866 ) 26 Fe tau( 26) = ( 0.8587250 19.5859981 2.8068798 ) 27 Fe tau( 27) = ( 1.1514616 19.5902778 3.7586523 ) 28 Fe tau( 28) = ( 0.5537266 19.5869671 1.8572634 ) 29 Fe tau( 29) = ( 0.5290132 20.3977309 3.2813590 ) 30 Fe tau( 30) = ( 0.2293867 2.4349039 2.3327398 ) 31 Fe tau( 31) = ( 0.8099564 20.4061693 4.2335271 ) 32 Fe tau( 32) = ( 0.7209908 19.5959302 5.6614583 ) 33 Fe tau( 33) = ( 1.0072271 19.5908834 6.6129280 ) 34 Fe tau( 34) = ( 0.4370155 19.5956072 4.7105539 ) 35 Fe tau( 35) = ( 0.3501098 20.4067345 6.1380410 ) 36 Fe tau( 36) = ( 1.0798773 20.4122658 5.1858446 ) 37 Fe tau( 37) = ( 0.6317910 20.3986596 7.0904797 ) 38 Fe tau( 38) = ( 0.6084908 19.5882994 8.5143734 ) 39 Fe tau( 39) = ( 0.9273579 19.5927810 9.4611596 ) 40 Fe tau( 40) = ( 1.3015100 19.5868863 7.5648821 ) 41 Fe tau( 41) = ( 1.2480297 20.4045543 8.9847787 ) 42 Fe tau( 42) = ( 0.9327964 20.3993056 8.0388808 ) 43 Fe tau( 43) = ( 1.4517967 12.2487888 9.8781492 ) 44 Fe tau( 44) = ( 0.2815221 3.2583777 0.9220567 ) 45 Fe tau( 45) = ( 0.6489180 4.0788921 0.4637637 ) 46 Fe tau( 46) = ( 0.9788033 4.0699289 1.4063832 ) 47 Fe tau( 47) = ( 0.9164890 3.2460150 2.8096092 ) 48 Fe tau( 48) = ( 0.2094356 21.2086563 3.7556888 ) 49 Fe tau( 49) = ( 0.6042959 3.2509650 1.8655402 ) 50 Fe tau( 50) = ( 0.6232316 4.0585029 3.2890383 ) 51 Fe tau( 51) = ( 0.3049750 4.0626615 2.3484415 ) 52 Fe tau( 52) = ( 0.9163517 4.0571302 4.2297723 ) 53 Fe tau( 53) = ( 0.6982881 21.2223837 5.6634367 ) 54 Fe tau( 54) = ( 0.9531896 21.2099079 6.6160368 ) 55 Fe tau( 55) = ( 0.4639333 21.2219800 4.7086563 ) 56 Fe tau( 56) = ( 1.2473878 22.0211563 6.1418362 ) 57 Fe tau( 57) = ( 1.0820777 22.0266473 5.1855620 ) 58 Fe tau( 58) = ( 0.5417353 22.0225694 7.0820413 ) 59 Fe tau( 59) = ( 0.5605297 21.2158834 8.5060158 ) 60 Fe tau( 60) = ( 0.8842054 21.2238776 9.4491279 ) 61 Fe tau( 61) = ( 1.2469961 21.2103117 7.5621770 ) 62 Fe tau( 62) = ( 1.1874637 22.0354086 8.9649144 ) 63 Fe tau( 63) = ( 0.8609859 22.0275355 8.0230136 ) 64 Fe tau( 64) = ( 0.0174852 4.8999112 0.0080174 ) 65 Fe tau( 65) = ( 0.3500424 4.8906250 0.9509932 ) 66 Fe tau( 66) = ( 0.7147771 5.7117652 0.4930919 ) 67 Fe tau( 67) = ( 1.0517805 5.7030846 1.4359981 ) 68 Fe tau( 68) = ( 1.0233769 4.8752826 2.8375606 ) 69 Fe tau( 69) = ( 0.3687976 4.8720930 3.7807171 ) 70 Fe tau( 70) = ( 0.6852955 4.8821463 1.8941497 ) 71 Fe tau( 71) = ( 0.7519461 5.6916586 3.3210473 ) 72 Fe tau( 72) = ( 0.3962884 5.6957364 2.3788881 ) 73 Fe tau( 73) = ( 1.1345769 5.6962209 4.2583172 ) 74 Fe tau( 74) = ( 0.4166061 22.8429829 5.6556040 ) 75 Fe tau( 75) = ( 0.7985748 22.8359577 6.5900355 ) 76 Fe tau( 76) = ( 0.7516190 4.8796835 4.7147933 ) 77 Fe tau( 77) = ( 1.0362242 5.6965439 6.1119994 ) 78 Fe tau( 78) = ( 0.5865875 5.7111999 5.1855216 ) 79 Fe tau( 79) = ( 0.4180031 23.6558463 7.0494186 ) 80 Fe tau( 80) = ( 0.4822513 22.8474241 8.4768653 ) 81 Fe tau( 81) = ( 0.8167555 22.8561854 9.4201793 ) 82 Fe tau( 82) = ( 1.1442829 22.8400759 7.5331476 ) 83 Fe tau( 83) = ( 1.1160570 23.6683220 8.9348756 ) 84 Fe tau( 84) = ( 0.7729207 23.6605297 7.9918039 ) 85 Fe tau( 85) = ( 0.0736059 6.5326631 0.0296936 ) 86 Fe tau( 86) = ( 0.4080144 6.5249112 0.9727229 ) 87 Fe tau( 87) = ( 0.7570171 7.3460514 0.5057049 ) 88 Fe tau( 88) = ( 0.0972049 7.3406411 1.4473595 ) 89 Fe tau( 89) = ( 1.1068475 6.5134851 2.8540859 ) 90 Fe tau( 90) = ( 0.4797158 6.5156250 3.7896116 ) 91 Fe tau( 91) = ( 0.7517442 6.5180475 1.9144945 ) 92 Fe tau( 92) = ( 0.8148902 7.3366037 3.3204821 ) 93 Fe tau( 93) = ( 0.4489624 7.3364826 2.3857922 ) 94 Fe tau( 94) = ( 1.1966408 7.3432251 4.2521399 ) 95 Fe tau( 95) = ( 0.2933366 6.5272529 5.6507994 ) 96 Fe tau( 96) = ( 0.6925105 6.5166747 6.5802245 ) 97 Fe tau( 97) = ( 0.8797682 6.5269299 4.7189922 ) 98 Fe tau( 98) = ( 0.9773660 7.3435481 6.1171269 ) 99 Fe tau( 99) = ( 0.5871487 7.3470607 5.1845930 ) 100 Fe tau(100) = ( 0.3580531 7.3375727 7.0489341 ) 101 Fe tau(101) = ( 1.4177124 24.4826389 8.4560320 ) 102 Fe tau(102) = ( 0.7594961 24.4898660 9.3980136 ) 103 Fe tau(103) = ( 1.0642321 24.4779554 7.5159480 ) 104 Fe tau(104) = ( 1.0717983 25.3047481 8.9232074 ) 105 Fe tau(105) = ( 0.7222101 7.3376130 7.9841328 ) 106 Fe tau(106) = ( 0.1010764 8.1651324 0.0355957 ) 107 Fe tau(107) = ( 0.4362201 8.1622658 0.9783834 ) 108 Fe tau(108) = ( 0.7706234 8.9814680 0.5079578 ) 109 Fe tau(109) = ( 0.1117938 8.9814680 1.4483002 ) 110 Fe tau(110) = ( 1.1432251 8.1586321 2.8524911 ) 111 Fe tau(111) = ( 0.5162952 8.1609738 3.7846697 ) 112 Fe tau(112) = ( 0.7830951 8.1595203 1.9173894 ) 113 Fe tau(113) = ( 0.8326954 8.9814680 3.3181363 ) 114 Fe tau(114) = ( 0.4655685 8.9814680 2.3851825 ) 115 Fe tau(115) = ( 1.2087613 8.9814680 4.2504845 ) 116 Fe tau(116) = ( 1.2784884 8.1641231 5.6512032 ) 117 Fe tau(117) = ( 0.6579457 8.1612968 6.5841812 ) 118 Fe tau(118) = ( 0.8966085 8.1638001 4.7174984 ) 119 Fe tau(119) = ( 0.9663275 8.9814680 6.1181363 ) 120 Fe tau(120) = ( 0.5877503 8.9814680 5.1841489 ) 121 Fe tau(121) = ( 1.3408955 8.9814680 7.0507913 ) 122 Fe tau(122) = ( 1.3872901 8.1602471 8.4524386 ) 123 Fe tau(123) = ( 0.7317183 26.1258882 9.3920785 ) 124 Fe tau(124) = ( 1.0293928 8.1591570 7.5169977 ) 125 Fe tau(125) = ( 1.0574491 8.9814680 8.9216328 ) 126 Fe tau(126) = ( 0.7060602 8.9814680 7.9844961 ) 127 Fe tau(127) = ( 0.1010752 9.7978036 0.0356005 ) 128 Fe tau(128) = ( 0.4362201 9.8006702 0.9783834 ) 129 Fe tau(129) = ( 0.7570171 10.6168847 0.5057049 ) 130 Fe tau(130) = ( 0.0972049 10.6222949 1.4473595 ) 131 Fe tau(131) = ( 1.1432251 9.8043039 2.8524911 ) 132 Fe tau(132) = ( 0.5162952 9.8019622 3.7846697 ) 133 Fe tau(133) = ( 0.7830951 9.8034157 1.9173894 ) 134 Fe tau(134) = ( 0.8148902 10.6263324 3.3204821 ) 135 Fe tau(135) = ( 0.4489624 10.6264535 2.3857922 ) 136 Fe tau(136) = ( 1.1966408 10.6197109 4.2521399 ) 137 Fe tau(137) = ( 1.2784884 9.7988130 5.6512032 ) 138 Fe tau(138) = ( 0.6579457 9.8016392 6.5841812 ) 139 Fe tau(139) = ( 0.8966085 9.7991360 4.7174984 ) 140 Fe tau(140) = ( 0.9773660 10.6193879 6.1171269 ) 141 Fe tau(141) = ( 0.5871487 10.6158753 5.1845930 ) 142 Fe tau(142) = ( 0.3580531 10.6253634 7.0489341 ) 143 Fe tau(143) = ( 1.3872901 9.8026890 8.4524386 ) 144 Fe tau(144) = ( 0.7317183 9.7999839 9.3920785 ) 145 Fe tau(145) = ( 1.0293928 9.8037791 7.5169977 ) 146 Fe tau(146) = ( 1.0717983 10.6211240 8.9232074 ) 147 Fe tau(147) = ( 0.7222101 10.6253230 7.9841328 ) 148 Fe tau(148) = ( 0.0736091 11.4302729 0.0296819 ) 149 Fe tau(149) = ( 0.4080144 11.4380249 0.9727229 ) 150 Fe tau(150) = ( 0.7147771 12.2511709 0.4930919 ) 151 Fe tau(151) = ( 1.0517805 12.2598514 1.4359981 ) 152 Fe tau(152) = ( 1.1068475 11.4494509 2.8540859 ) 153 Fe tau(153) = ( 0.4797158 11.4473110 3.7896116 ) 154 Fe tau(154) = ( 0.7517442 11.4448886 1.9144945 ) 155 Fe tau(155) = ( 0.7519461 12.2712775 3.3210473 ) 156 Fe tau(156) = ( 0.3962884 12.2671996 2.3788881 ) 157 Fe tau(157) = ( 1.1345769 12.2667151 4.2583172 ) 158 Fe tau(158) = ( 0.2933366 11.4356831 5.6507994 ) 159 Fe tau(159) = ( 0.6925105 11.4462613 6.5802245 ) 160 Fe tau(160) = ( 0.8797682 11.4360061 4.7189922 ) 161 Fe tau(161) = ( 1.0362242 12.2663921 6.1119994 ) 162 Fe tau(162) = ( 0.5865875 12.2517361 5.1855216 ) 163 Fe tau(163) = ( 0.4180031 12.2700258 7.0494186 ) 164 Fe tau(164) = ( 1.4177124 11.4432332 8.4560320 ) 165 Fe tau(165) = ( 0.7594961 11.4360061 9.3980136 ) 166 Fe tau(166) = ( 1.0642321 11.4479167 7.5159480 ) 167 Fe tau(167) = ( 1.1160570 12.2575097 8.9348756 ) 168 Fe tau(168) = ( 0.7729207 12.2653424 7.9918039 ) 169 Fe tau(169) = ( 0.0174829 13.0630249 0.0080237 ) 170 Fe tau(170) = ( 0.3500424 13.0723110 0.9509932 ) 171 Fe tau(171) = ( 0.6489180 13.8840439 0.4637597 ) 172 Fe tau(172) = ( 0.9788073 13.8930071 1.4063752 ) 173 Fe tau(173) = ( 1.0233769 13.0876534 2.8375606 ) 174 Fe tau(174) = ( 0.3687984 13.0908026 3.7807090 ) 175 Fe tau(175) = ( 0.6852955 13.0807897 1.8941497 ) 176 Fe tau(176) = ( 0.6232316 13.9044331 3.2890464 ) 177 Fe tau(177) = ( 0.3049762 13.9002342 2.3484415 ) 178 Fe tau(178) = ( 0.9163598 13.9058059 4.2297723 ) 179 Fe tau(179) = ( 0.4166061 13.0828892 5.6556040 ) 180 Fe tau(180) = ( 0.7985748 13.0899144 6.5900355 ) 181 Fe tau(181) = ( 0.7516109 13.0832122 4.7148337 ) 182 Fe tau(182) = ( 1.2473837 13.9047158 6.1418766 ) 183 Fe tau(183) = ( 1.0820817 13.8992248 5.1855620 ) 184 Fe tau(184) = ( 0.5417393 13.9033026 7.0820010 ) 185 Fe tau(185) = ( 0.4822513 13.0784480 8.4768653 ) 186 Fe tau(186) = ( 0.8167555 13.0697271 9.4201793 ) 187 Fe tau(187) = ( 1.1442829 13.0857962 7.5331476 ) 188 Fe tau(188) = ( 1.1874637 13.8904635 8.9649144 ) 189 Fe tau(189) = ( 0.8609859 13.8982962 8.0230136 ) 190 Fe tau(190) = ( 1.4518007 23.6770430 9.8781492 ) 191 Fe tau(191) = ( 0.2815197 14.7045381 0.9220688 ) 192 Fe tau(192) = ( 0.5921794 15.5162710 0.4418322 ) 193 Fe tau(193) = ( 0.9161337 15.5231751 1.3864987 ) 194 Fe tau(194) = ( 0.9164850 14.7169735 2.8096051 ) 195 Fe tau(195) = ( 0.2094339 14.7172158 3.7556969 ) 196 Fe tau(196) = ( 0.6042918 14.7120074 1.8655443 ) 197 Fe tau(197) = ( 0.5290132 15.5281008 3.2813590 ) 198 Fe tau(198) = ( 0.2293883 15.5279797 2.3327439 ) 199 Fe tau(199) = ( 0.8099524 15.5197028 4.2335271 ) 200 Fe tau(200) = ( 0.6982881 14.7034884 5.6634367 ) 201 Fe tau(201) = ( 0.9531896 14.7159238 6.6160368 ) 202 Fe tau(202) = ( 0.4639373 14.7038517 4.7086563 ) 203 Fe tau(203) = ( 0.3501122 15.5191780 6.1380410 ) 204 Fe tau(204) = ( 1.0798773 15.5136063 5.1858446 ) 205 Fe tau(205) = ( 0.6317910 15.5272529 7.0904797 ) 206 Fe tau(206) = ( 0.5605297 14.7099887 8.5060158 ) 207 Fe tau(207) = ( 0.8842054 14.7019945 9.4491279 ) 208 Fe tau(208) = ( 1.2469921 14.7155604 7.5621770 ) 209 Fe tau(209) = ( 1.2480338 15.5212775 8.9847787 ) 210 Fe tau(210) = ( 0.9327923 15.5265262 8.0388808 ) 211 Fe tau(211) = ( 1.4096576 25.3104005 9.8650275 ) 212 Fe tau(212) = ( 0.2371568 16.3346657 0.9099968 ) 213 Fe tau(213) = ( 0.5642321 17.1474079 0.4358366 ) 214 Fe tau(214) = ( 0.8854167 17.1501130 1.3825460 ) 215 Fe tau(215) = ( 0.8587209 16.3399144 2.8068879 ) 216 Fe tau(216) = ( 1.1514616 16.3356347 3.7586523 ) 217 Fe tau(217) = ( 0.5537266 16.3389050 1.8572513 ) 218 Fe tau(218) = ( 0.4949209 17.1501534 3.2836281 ) 219 Fe tau(219) = ( 0.1954106 17.1515262 2.3321867 ) 220 Fe tau(220) = ( 0.7878836 17.1473272 4.2355055 ) 221 Fe tau(221) = ( 0.7209908 16.3299015 5.6614583 ) 222 Fe tau(222) = ( 1.0072230 16.3349483 6.6129280 ) 223 Fe tau(223) = ( 0.4370155 16.3302245 4.7105539 ) 224 Fe tau(224) = ( 0.3698482 17.1472061 6.1368702 ) 225 Fe tau(225) = ( 1.0786095 17.1459948 5.1863291 ) 226 Fe tau(226) = ( 0.6640464 17.1497093 7.0880975 ) 227 Fe tau(227) = ( 0.6084948 16.3376130 8.5143734 ) 228 Fe tau(228) = ( 0.9273538 16.3331315 9.4611596 ) 229 Fe tau(229) = ( 1.3015141 16.3390262 7.5648821 ) 230 Fe tau(230) = ( 1.2773660 17.1493863 8.9891392 ) 231 Fe tau(231) = ( 0.9653262 17.1507994 8.0397287 ) number of k points= 8 gaussian broad. (Ry)= 0.0800 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1428571 k( 2) = ( 0.1428571 0.0000000 -0.0072153), wk = 0.2857143 k( 3) = ( 0.2857143 0.0000000 -0.0144306), wk = 0.2857143 k( 4) = ( 0.4285714 0.0000000 -0.0216459), wk = 0.2857143 k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1428571 k( 6) = ( 0.1428571 0.0000000 -0.0072153), wk = 0.2857143 k( 7) = ( 0.2857143 0.0000000 -0.0144306), wk = 0.2857143 k( 8) = ( 0.4285714 0.0000000 -0.0216459), wk = 0.2857143 G cutoff = 110.9813 ( 871867 G-vectors) FFT grid: ( 24,384,288) G cutoff = 44.3925 ( 220691 G-vectors) smooth grid: ( 15,240,180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 15.82 Mb ( 810,1280) NL pseudopotentials 51.39 Mb ( 810,4158) Each V/rho on FFT grid 2.25 Mb ( 73728, 2) Each G-vector array 0.18 Mb ( 24222) G-vector shells 0.18 Mb ( 23863) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 63.28 Mb ( 810,5120) Each subspace H/S matrix 400.00 Mb ( 5120,5120) Each matrix 81.21 Mb ( 4158,1280) Arrays for rho mixing 9.00 Mb ( 73728, 8) Check: negative/imaginary core charge= -0.000020 0.000000 The initial density is read from file : ./Fe.save/charge-density.dat negative rho (up, down): 0.255E+02 0.603E-03 Starting wfc from file total cpu time spent up to now is 38.90 secs per-process dynamical memory: 157.5 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 9.6 negative rho (up, down): 0.256E+02 0.705E-03 total cpu time spent up to now is 924.41 secs total energy = -12805.54982096 Ry Harris-Foulkes estimate = -12805.68180241 Ry estimated scf accuracy < 14.65937253 Ry total magnetization = 613.21 Bohr mag/cell absolute magnetization = 655.24 Bohr mag/cell iteration # 2 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.256E+02 0.698E-03 total cpu time spent up to now is 1097.28 secs total energy = -12805.52308179 Ry Harris-Foulkes estimate = -12805.55167766 Ry estimated scf accuracy < 14.67051928 Ry total magnetization = 611.91 Bohr mag/cell absolute magnetization = 654.44 Bohr mag/cell iteration # 3 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.259E+02 0.106E-02 total cpu time spent up to now is 1275.08 secs total energy = -12805.11318300 Ry Harris-Foulkes estimate = -12805.52346575 Ry estimated scf accuracy < 14.66702788 Ry total magnetization = 611.64 Bohr mag/cell absolute magnetization = 654.34 Bohr mag/cell iteration # 4 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.256E+02 0.604E-03 total cpu time spent up to now is 1449.68 secs total energy = -12805.53354078 Ry Harris-Foulkes estimate = -12805.12345274 Ry estimated scf accuracy < 14.71166006 Ry total magnetization = 607.02 Bohr mag/cell absolute magnetization = 651.36 Bohr mag/cell iteration # 5 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.253E+02 0.465E-03 total cpu time spent up to now is 1621.01 secs total energy = -12805.80944395 Ry Harris-Foulkes estimate = -12805.54287283 Ry estimated scf accuracy < 14.67748836 Ry total magnetization = 611.45 Bohr mag/cell absolute magnetization = 654.31 Bohr mag/cell iteration # 6 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.256E+02 0.129E-03 total cpu time spent up to now is 1796.34 secs total energy = -12806.10097574 Ry Harris-Foulkes estimate = -12805.81253306 Ry estimated scf accuracy < 14.69836122 Ry total magnetization = 614.10 Bohr mag/cell absolute magnetization = 655.86 Bohr mag/cell iteration # 7 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.254E+02 0.107E-03 total cpu time spent up to now is 1975.41 secs total energy = -12806.22602298 Ry Harris-Foulkes estimate = -12806.14462184 Ry estimated scf accuracy < 15.25655360 Ry total magnetization = 617.96 Bohr mag/cell absolute magnetization = 657.79 Bohr mag/cell iteration # 8 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.268E+02 0.106E-03 total cpu time spent up to now is 2149.43 secs total energy = -12805.83320385 Ry Harris-Foulkes estimate = -12806.23232539 Ry estimated scf accuracy < 15.28758175 Ry total magnetization = 618.69 Bohr mag/cell absolute magnetization = 658.33 Bohr mag/cell iteration # 9 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.264E+02 0.554E-04 total cpu time spent up to now is 2323.89 secs total energy = -12806.02797763 Ry Harris-Foulkes estimate = -12805.94778332 Ry estimated scf accuracy < 16.38531881 Ry total magnetization = 616.53 Bohr mag/cell absolute magnetization = 654.91 Bohr mag/cell iteration # 10 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.268E+02 0.730E-05 total cpu time spent up to now is 2500.56 secs total energy = -12806.62489354 Ry Harris-Foulkes estimate = -12806.05493512 Ry estimated scf accuracy < 15.82707745 Ry total magnetization = 617.26 Bohr mag/cell absolute magnetization = 656.51 Bohr mag/cell iteration # 11 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.255E+02 0.633E-04 total cpu time spent up to now is 2673.53 secs total energy = -12806.31594664 Ry Harris-Foulkes estimate = -12806.67302405 Ry estimated scf accuracy < 16.85061504 Ry total magnetization = 620.26 Bohr mag/cell absolute magnetization = 659.50 Bohr mag/cell iteration # 12 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.261E+02 0.179E-04 total cpu time spent up to now is 2845.86 secs total energy = -12806.59836875 Ry Harris-Foulkes estimate = -12806.38884528 Ry estimated scf accuracy < 16.30785192 Ry total magnetization = 620.72 Bohr mag/cell absolute magnetization = 658.82 Bohr mag/cell iteration # 13 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.264E+02 0.149E-02 total cpu time spent up to now is 3018.84 secs total energy = -12803.93524827 Ry Harris-Foulkes estimate = -12806.61813488 Ry estimated scf accuracy < 16.35136703 Ry total magnetization = 621.09 Bohr mag/cell absolute magnetization = 659.75 Bohr mag/cell iteration # 14 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.274E+02 0.702E-02 total cpu time spent up to now is 3197.19 secs total energy = -12802.08133653 Ry Harris-Foulkes estimate = -12804.48191806 Ry estimated scf accuracy < 15.12989976 Ry total magnetization = 601.10 Bohr mag/cell absolute magnetization = 646.93 Bohr mag/cell iteration # 15 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.273E+02 0.342E-02 total cpu time spent up to now is 3376.18 secs total energy = -12803.17543321 Ry Harris-Foulkes estimate = -12802.28931746 Ry estimated scf accuracy < 16.35569654 Ry total magnetization = 581.53 Bohr mag/cell absolute magnetization = 636.15 Bohr mag/cell iteration # 16 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.265E+02 0.326E-03 total cpu time spent up to now is 3548.02 secs total energy = -12804.95959107 Ry Harris-Foulkes estimate = -12803.20771210 Ry estimated scf accuracy < 16.35201156 Ry total magnetization = 588.76 Bohr mag/cell absolute magnetization = 640.57 Bohr mag/cell iteration # 17 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 negative rho (up, down): 0.268E+02 0.549E-04 total cpu time spent up to now is 3723.98 secs total energy = -12805.41942760 Ry Harris-Foulkes estimate = -12805.15383258 Ry estimated scf accuracy < 14.47687640 Ry total magnetization = 608.12 Bohr mag/cell absolute magnetization = 654.73 Bohr mag/cell iteration # 18 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 1.0 negative rho (up, down): 0.260E+02 0.238E-04 total cpu time spent up to now is 3898.99 secs total energy = -12806.23942855 Ry Harris-Foulkes estimate = -12805.49344328 Ry estimated scf accuracy < 14.59960900 Ry total magnetization = 610.89 Bohr mag/cell absolute magnetization = 656.69 Bohr mag/cell iteration # 19 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 1.0 negative rho (up, down): 0.277E+02 0.488E-04 total cpu time spent up to now is 4072.58 secs total energy = -12804.95064992 Ry Harris-Foulkes estimate = -12806.26674912 Ry estimated scf accuracy < 14.90925296 Ry total magnetization = 617.36 Bohr mag/cell absolute magnetization = 660.82 Bohr mag/cell iteration # 20 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 1.0 negative rho (up, down): 0.275E+02 0.650E-04 total cpu time spent up to now is 4247.23 secs total energy = -12804.99647683 Ry Harris-Foulkes estimate = -12804.99028499 Ry estimated scf accuracy < 14.64375781 Ry total magnetization = 606.57 Bohr mag/cell absolute magnetization = 654.67 Bohr mag/cell iteration # 21 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 1.0 negative rho (up, down): 0.277E+02 0.599E-04 total cpu time spent up to now is 4422.89 secs total energy = -12805.06878295 Ry Harris-Foulkes estimate = -12805.00276850 Ry estimated scf accuracy < 14.50532864 Ry total magnetization = 606.56 Bohr mag/cell absolute magnetization = 654.99 Bohr mag/cell iteration # 22 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 1.0 negative rho (up, down): 0.275E+02 0.119E-03 total cpu time spent up to now is 4594.90 secs total energy = -12804.80935696 Ry Harris-Foulkes estimate = -12805.10016038 Ry estimated scf accuracy < 14.94771044 Ry total magnetization = 607.47 Bohr mag/cell absolute magnetization = 655.13 Bohr mag/cell iteration # 23 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 1.0 negative rho (up, down): 0.275E+02 0.294E-03 total cpu time spent up to now is 4769.22 secs total energy = -12804.45394778 Ry Harris-Foulkes estimate = -12804.82866868 Ry estimated scf accuracy < 14.55375477 Ry total magnetization = 605.47 Bohr mag/cell absolute magnetization = 653.56 Bohr mag/cell iteration # 24 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 1.0 negative rho (up, down): 0.268E+02 0.194E-02 total cpu time spent up to now is 4942.18 secs total energy = -12804.21744346 Ry Harris-Foulkes estimate = -12804.50143624 Ry estimated scf accuracy < 14.40289749 Ry total magnetization = 602.10 Bohr mag/cell absolute magnetization = 651.01 Bohr mag/cell iteration # 25 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.273E+02 0.126E-02 total cpu time spent up to now is 5120.42 secs total energy = -12804.15449353 Ry Harris-Foulkes estimate = -12804.26611880 Ry estimated scf accuracy < 14.68297499 Ry total magnetization = 600.77 Bohr mag/cell absolute magnetization = 650.75 Bohr mag/cell iteration # 26 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.264E+02 0.447E-03 total cpu time spent up to now is 5297.04 secs total energy = -12804.92206654 Ry Harris-Foulkes estimate = -12804.16347660 Ry estimated scf accuracy < 14.73756144 Ry total magnetization = 600.04 Bohr mag/cell absolute magnetization = 648.85 Bohr mag/cell iteration # 27 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.271E+02 0.582E-03 total cpu time spent up to now is 5471.27 secs total energy = -12804.54525080 Ry Harris-Foulkes estimate = -12805.14774420 Ry estimated scf accuracy < 14.93638362 Ry total magnetization = 603.35 Bohr mag/cell absolute magnetization = 653.65 Bohr mag/cell iteration # 28 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.244E+02 0.579E-03 total cpu time spent up to now is 5646.17 secs total energy = -12806.41278477 Ry Harris-Foulkes estimate = -12804.61630930 Ry estimated scf accuracy < 15.29074371 Ry total magnetization = 599.10 Bohr mag/cell absolute magnetization = 654.39 Bohr mag/cell iteration # 29 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.267E+02 0.391E-03 total cpu time spent up to now is 5821.42 secs total energy = -12804.99515101 Ry Harris-Foulkes estimate = -12806.52111094 Ry estimated scf accuracy < 15.48676791 Ry total magnetization = 615.81 Bohr mag/cell absolute magnetization = 662.20 Bohr mag/cell iteration # 30 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.265E+02 0.696E-03 total cpu time spent up to now is 5994.81 secs total energy = -12804.88129597 Ry Harris-Foulkes estimate = -12805.05740070 Ry estimated scf accuracy < 15.38775868 Ry total magnetization = 602.26 Bohr mag/cell absolute magnetization = 654.24 Bohr mag/cell iteration # 31 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.273E+02 0.422E-03 total cpu time spent up to now is 6172.25 secs total energy = -12804.47235335 Ry Harris-Foulkes estimate = -12804.90315946 Ry estimated scf accuracy < 14.85727057 Ry total magnetization = 603.83 Bohr mag/cell absolute magnetization = 653.76 Bohr mag/cell iteration # 32 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.266E+02 0.320E-03 total cpu time spent up to now is 6346.54 secs total energy = -12805.15611931 Ry Harris-Foulkes estimate = -12804.50739240 Ry estimated scf accuracy < 14.58350578 Ry total magnetization = 601.95 Bohr mag/cell absolute magnetization = 652.15 Bohr mag/cell iteration # 33 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.270E+02 0.676E-03 total cpu time spent up to now is 6519.97 secs total energy = -12804.50521758 Ry Harris-Foulkes estimate = -12805.18257047 Ry estimated scf accuracy < 14.67582835 Ry total magnetization = 606.34 Bohr mag/cell absolute magnetization = 655.72 Bohr mag/cell iteration # 34 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.271E+02 0.602E-03 total cpu time spent up to now is 6694.47 secs total energy = -12804.56013701 Ry Harris-Foulkes estimate = -12804.52644643 Ry estimated scf accuracy < 14.49651354 Ry total magnetization = 602.39 Bohr mag/cell absolute magnetization = 652.67 Bohr mag/cell iteration # 35 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.270E+02 0.105E-02 total cpu time spent up to now is 6870.25 secs total energy = -12804.35273365 Ry Harris-Foulkes estimate = -12804.56223561 Ry estimated scf accuracy < 14.49883472 Ry total magnetization = 602.62 Bohr mag/cell absolute magnetization = 652.74 Bohr mag/cell iteration # 36 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.267E+02 0.196E-02 total cpu time spent up to now is 7045.64 secs total energy = -12804.17976877 Ry Harris-Foulkes estimate = -12804.35475696 Ry estimated scf accuracy < 14.53648653 Ry total magnetization = 601.31 Bohr mag/cell absolute magnetization = 652.42 Bohr mag/cell iteration # 37 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.266E+02 0.192E-02 total cpu time spent up to now is 7222.42 secs total energy = -12804.30091369 Ry Harris-Foulkes estimate = -12804.20954151 Ry estimated scf accuracy < 14.67792696 Ry total magnetization = 602.29 Bohr mag/cell absolute magnetization = 652.47 Bohr mag/cell iteration # 38 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.260E+02 0.214E-02 total cpu time spent up to now is 7398.27 secs total energy = -12804.75444616 Ry Harris-Foulkes estimate = -12804.31201925 Ry estimated scf accuracy < 14.79059904 Ry total magnetization = 603.84 Bohr mag/cell absolute magnetization = 653.28 Bohr mag/cell iteration # 39 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.269E+02 0.210E-02 total cpu time spent up to now is 7573.03 secs total energy = -12804.05539193 Ry Harris-Foulkes estimate = -12804.76015638 Ry estimated scf accuracy < 14.84481957 Ry total magnetization = 606.98 Bohr mag/cell absolute magnetization = 654.95 Bohr mag/cell iteration # 40 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.267E+02 0.908E-03 total cpu time spent up to now is 7752.77 secs total energy = -12804.74757913 Ry Harris-Foulkes estimate = -12804.07716191 Ry estimated scf accuracy < 15.22118924 Ry total magnetization = 603.05 Bohr mag/cell absolute magnetization = 650.56 Bohr mag/cell iteration # 41 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.265E+02 0.105E-02 total cpu time spent up to now is 7927.29 secs total energy = -12804.82142873 Ry Harris-Foulkes estimate = -12804.78223846 Ry estimated scf accuracy < 15.32945973 Ry total magnetization = 608.30 Bohr mag/cell absolute magnetization = 657.61 Bohr mag/cell iteration # 42 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.277E+02 0.771E-03 total cpu time spent up to now is 8103.70 secs total energy = -12803.78917173 Ry Harris-Foulkes estimate = -12804.83135393 Ry estimated scf accuracy < 15.00766134 Ry total magnetization = 607.91 Bohr mag/cell absolute magnetization = 656.87 Bohr mag/cell iteration # 43 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.276E+02 0.440E-03 total cpu time spent up to now is 8276.81 secs total energy = -12804.24901135 Ry Harris-Foulkes estimate = -12803.82891462 Ry estimated scf accuracy < 14.65817122 Ry total magnetization = 599.35 Bohr mag/cell absolute magnetization = 653.91 Bohr mag/cell iteration # 44 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.275E+02 0.143E-03 total cpu time spent up to now is 8449.73 secs total energy = -12804.84481614 Ry Harris-Foulkes estimate = -12804.26695272 Ry estimated scf accuracy < 14.41272791 Ry total magnetization = 601.00 Bohr mag/cell absolute magnetization = 654.68 Bohr mag/cell iteration # 45 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.0 negative rho (up, down): 0.274E+02 0.206E-03 total cpu time spent up to now is 8623.41 secs total energy = -12804.78668487 Ry Harris-Foulkes estimate = -12804.85555397 Ry estimated scf accuracy < 14.34421384 Ry total magnetization = 605.40 Bohr mag/cell absolute magnetization = 657.40 Bohr mag/cell iteration # 46 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 negative rho (up, down): 0.275E+02 0.204E-03 total cpu time spent up to now is 8798.33 secs total energy = -12804.76344276 Ry Harris-Foulkes estimate = -12804.78905178 Ry estimated scf accuracy < 14.35355642 Ry total magnetization = 605.11 Bohr mag/cell absolute magnetization = 657.68 Bohr mag/cell iteration # 47 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 negative rho (up, down): 0.274E+02 0.164E-03 total cpu time spent up to now is 8974.31 secs total energy = -12804.90436552 Ry Harris-Foulkes estimate = -12804.76407219 Ry estimated scf accuracy < 14.35169425 Ry total magnetization = 605.02 Bohr mag/cell absolute magnetization = 657.53 Bohr mag/cell iteration # 48 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 negative rho (up, down): 0.275E+02 0.231E-03 total cpu time spent up to now is 9149.62 secs total energy = -12804.75703495 Ry Harris-Foulkes estimate = -12804.90543014 Ry estimated scf accuracy < 14.46787291 Ry total magnetization = 606.04 Bohr mag/cell absolute magnetization = 658.39 Bohr mag/cell iteration # 49 ecut= 20.00 Ry beta=0.08 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 Application 3272036 exit codes: 143 Application 3272036 resources: utime 0, stime 0