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[求助]
結(jié)構(gòu)優(yōu)化一天了 好慢 大俠幫我看看好嗎
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很菜大俠幫我看看 ISTART = 0 ICHARG = 2 ENCUT = 450 NFREE=2 ISIF=4 IBRION=2 NFREE = 2 EDIFF=1E-6 PREC = Accurate NSW=200 EDIFFG=-0.05 上面是INCAR里的 Automatic generation 0 Monhkorst-Pack 1 1 8 0.0 0.0 0.0 這個(gè)是KPOINTS 計(jì)算一天多了 還沒(méi)有結(jié)果…… 計(jì)算大概過(guò)程如下 entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.190874533959E+04 0.19087E+04 -0.13185E+05 1456 0.129E+03 DAV: 2 -0.380525535484E+03 -0.22893E+04 -0.22000E+04 1817 0.314E+02 DAV: 3 -0.567578438441E+03 -0.18705E+03 -0.18595E+03 1712 0.933E+01 DAV: 4 -0.573138914415E+03 -0.55605E+01 -0.55444E+01 1792 0.186E+01 DAV: 5 -0.573328657920E+03 -0.18974E+00 -0.18960E+00 1808 0.312E+00 0.868E+01 DAV: 6 -0.263567287737E+03 0.30976E+03 -0.66480E+02 1555 0.502E+01 0.273E+01 DAV: 7 -0.227839638408E+03 0.35728E+02 -0.14087E+02 1627 0.217E+01 0.983E+00 DAV: 8 -0.224631044573E+03 0.32086E+01 -0.10702E+01 1688 0.711E+00 0.285E+00 DAV: 9 -0.224034474654E+03 0.59657E+00 -0.19255E+00 1656 0.264E+00 0.104E+00 DAV: 10 -0.224032756383E+03 0.17183E-02 -0.26017E-01 1787 0.957E-01 0.674E-01 DAV: 11 -0.224036734025E+03 -0.39776E-02 -0.48462E-02 1648 0.467E-01 0.224E-01 DAV: 12 -0.224044735892E+03 -0.80019E-02 -0.75001E-03 1683 0.174E-01 0.940E-02 DAV: 13 -0.224046072417E+03 -0.13365E-02 -0.99338E-04 1656 0.801E-02 0.339E-02 DAV: 14 -0.224046257060E+03 -0.18464E-03 -0.23826E-04 1611 0.321E-02 0.194E-02 DAV: 15 -0.224046278622E+03 -0.21562E-04 -0.64584E-05 1672 0.209E-02 0.104E-02 DAV: 16 -0.224046278729E+03 -0.10668E-06 -0.14741E-05 1571 0.108E-02 0.373E-03 DAV: 17 -0.224046278965E+03 -0.23581E-06 -0.55525E-06 1552 0.509E-03 1 F= -.22404628E+03 E0= -.22406135E+03 d E =-.224046E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.165E+03 g(S)= 0.300E+03 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.465E+03 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.551891932751E+03 -0.32785E+03 -0.22671E+04 1480 0.344E+02 0.844E+01 DAV: 2 -0.427403600818E+03 0.12449E+03 -0.26067E+03 1667 0.113E+02 0.425E+01 DAV: 3 -0.369178252062E+03 0.58225E+02 -0.39201E+02 1696 0.397E+01 0.131E+01 DAV: 4 -0.366839554091E+03 0.23387E+01 -0.76464E+01 1664 0.166E+01 0.715E+00 DAV: 5 -0.365410304322E+03 0.14292E+01 -0.91790E+00 1896 0.513E+00 0.253E+00 DAV: 6 -0.365433288823E+03 -0.22985E-01 -0.96965E-01 1864 0.195E+00 0.929E-01 DAV: 7 -0.365474910122E+03 -0.41621E-01 -0.11554E-01 1776 0.655E-01 0.310E-01 DAV: 8 -0.365492630220E+03 -0.17720E-01 -0.15529E-02 1800 0.226E-01 0.159E-01 DAV: 9 -0.365501949151E+03 -0.93189E-02 -0.57573E-03 1696 0.112E-01 0.717E-02 DAV: 10 -0.365502988153E+03 -0.10390E-02 -0.15515E-03 1888 0.572E-02 0.314E-02 DAV: 11 -0.365503103372E+03 -0.11522E-03 -0.15335E-04 1736 0.220E-02 0.148E-02 DAV: 12 -0.365503121567E+03 -0.18195E-04 -0.31498E-05 1880 0.991E-03 0.401E-03 DAV: 13 -0.365503122821E+03 -0.12531E-05 -0.26132E-06 1163 0.373E-03 0.151E-03 DAV: 14 -0.365503122935E+03 -0.11419E-06 -0.77203E-07 1022 0.182E-03 2 F= -.36550312E+03 E0= -.36544398E+03 d E =-.141457E+03 trial-energy change: -141.456844 1 .order -217.152032 -464.870924 30.566859 step: 0.7821(harm= 0.9383) dis= 0.29877 next Energy= -369.617681 (dE=-0.146E+03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.384318115117E+03 -0.18815E+02 -0.12618E+03 1448 0.815E+01 0.178E+01 DAV: 2 -0.372886122454E+03 0.11432E+02 -0.49195E+01 1712 0.163E+01 0.872E+00 DAV: 3 -0.369625136211E+03 0.32610E+01 -0.16143E+01 1720 0.761E+00 0.356E+00 DAV: 4 -0.369444014118E+03 0.18112E+00 -0.34759E+00 1648 0.355E+00 0.190E+00 DAV: 5 -0.369256858627E+03 0.18716E+00 -0.79945E-01 1728 0.169E+00 0.391E-01 DAV: 6 -0.369260704346E+03 -0.38457E-02 -0.66325E-02 1808 0.542E-01 0.329E-01 DAV: 7 -0.369259459573E+03 0.12448E-02 -0.51072E-03 1712 0.155E-01 0.130E-01 DAV: 8 -0.369259581805E+03 -0.12223E-03 -0.27632E-03 1648 0.102E-01 0.397E-02 DAV: 9 -0.369259712684E+03 -0.13088E-03 -0.21607E-04 1664 0.319E-02 0.316E-02 DAV: 10 -0.369259733276E+03 -0.20592E-04 -0.80790E-05 1712 0.171E-02 0.138E-02 DAV: 11 -0.369259734374E+03 -0.10983E-05 -0.23454E-05 1768 0.101E-02 0.406E-03 DAV: 12 -0.369259735037E+03 -0.66240E-06 -0.50671E-06 1584 0.454E-03 3 F= -.36925974E+03 E0= -.36929465E+03 d E =-.145213E+03 curvature: 2.54 expect dE= 0.158E+04 dE for cont linesearch 0.716E+00 trial: gam= 1.36593 g(F)= 0.554E+03 g(S)= 0.699E+02 ort =-0.114E+02 (trialstep = 0.305E+00) search vector abs. value= 0.146E+04 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.408279193798E+03 -0.39019E+02 -0.97410E+03 1512 0.231E+02 0.416E+01 DAV: 2 -0.413106076927E+03 -0.48269E+01 -0.10089E+03 1755 0.675E+01 0.201E+01 DAV: 3 -0.403987572730E+03 0.91185E+01 -0.60369E+01 1752 0.168E+01 0.101E+01 DAV: 4 -0.401843036181E+03 0.21445E+01 -0.13270E+01 1864 0.762E+00 0.306E+00 DAV: 5 -0.401805573749E+03 0.37462E-01 -0.15748E+00 1960 0.266E+00 0.153E+00 DAV: 6 -0.401810654363E+03 -0.50806E-02 -0.12332E-01 1792 0.738E-01 0.617E-01 DAV: 7 -0.401830732697E+03 -0.20078E-01 -0.23854E-02 1675 0.308E-01 0.153E-01 DAV: 8 -0.401836365800E+03 -0.56331E-02 -0.40713E-03 1832 0.136E-01 0.923E-02 DAV: 9 -0.401839853709E+03 -0.34879E-02 -0.22388E-03 1566 0.737E-02 0.463E-02 DAV: 10 -0.401840431832E+03 -0.57812E-03 -0.48365E-04 1832 0.343E-02 0.185E-02 DAV: 11 -0.401840484757E+03 -0.52925E-04 -0.86594E-05 1728 0.170E-02 0.990E-03 DAV: 12 -0.401840487810E+03 -0.30532E-05 -0.16425E-05 1888 0.715E-03 0.251E-03 DAV: 13 -0.401840488533E+03 -0.72254E-06 -0.11589E-06 1048 0.240E-03 4 F= -.40184049E+03 E0= -.40183628E+03 d E =-.325808E+02 trial-energy change: -32.580753 1 .order -55.965803 -185.171993 73.240386 step: 0.1781(harm= 0.2183) dis= 0.13839 next Energy= -418.722375 (dE=-0.495E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.424067862220E+03 -0.22227E+02 -0.17540E+03 1504 0.985E+01 0.167E+01 DAV: 2 -0.417476231769E+03 0.65916E+01 -0.77808E+01 1760 0.196E+01 0.612E+00 DAV: 3 -0.416346475274E+03 0.11298E+01 -0.57220E+00 1694 0.543E+00 0.264E+00 DAV: 4 -0.416198043881E+03 0.14843E+00 -0.11669E+00 1816 0.226E+00 0.100E+00 DAV: 5 -0.416184590766E+03 0.13453E-01 -0.17052E-01 1819 0.842E-01 0.404E-01 DAV: 6 -0.416182830241E+03 0.17605E-02 -0.29306E-02 1648 0.366E-01 0.215E-01 DAV: 7 -0.416182451590E+03 0.37865E-03 -0.41219E-03 1715 0.134E-01 0.516E-02 DAV: 8 -0.416182530260E+03 -0.78670E-04 -0.41386E-04 1832 0.427E-02 0.277E-02 DAV: 9 -0.416182581253E+03 -0.50992E-04 -0.89826E-05 1657 0.202E-02 0.942E-03 DAV: 10 -0.416182586921E+03 -0.56683E-05 -0.15524E-05 1672 0.799E-03 0.538E-03 DAV: 11 -0.416182592306E+03 -0.53856E-05 -0.64240E-06 1401 0.492E-03 0.397E-03 DAV: 12 -0.416182592548E+03 -0.24181E-06 -0.22991E-06 1064 0.323E-03 5 F= -.41618259E+03 E0= -.41618681E+03 d E =-.469229E+02 curvature: -0.21 expect dE=-0.468E+01 dE for cont linesearch -0.180E-01 ZBRENT: interpolating opt : 0.1749 next Energy= -416.200945 (dE=-0.469E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.416222808549E+03 -0.40216E-01 -0.12564E+00 1490 0.268E+00 0.701E-01 DAV: 2 -0.416209320835E+03 0.13488E-01 -0.78040E-02 1712 0.577E-01 0.211E-01 DAV: 3 -0.416208225715E+03 0.10951E-02 -0.49073E-03 1582 0.179E-01 0.103E-01 DAV: 4 -0.416208006699E+03 0.21902E-03 -0.20075E-03 1784 0.919E-02 0.341E-02 DAV: 5 -0.416207997431E+03 0.92672E-05 -0.34156E-04 1691 0.404E-02 0.160E-02 DAV: 6 -0.416207995357E+03 0.20743E-05 -0.31934E-05 1712 0.134E-02 0.721E-03 DAV: 7 -0.416207995209E+03 0.14781E-06 -0.40700E-06 1395 0.436E-03 6 F= -.41620800E+03 E0= -.41620720E+03 d E =-.469483E+02 curvature: -0.21 expect dE=-0.486E+01 dE for cont linesearch -0.639E-02 ZBRENT: interpolating opt : 0.1702 next Energy= -416.223584 (dE=-0.470E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.416249350299E+03 -0.41355E-01 -0.25638E+00 1490 0.381E+00 0.103E+00 DAV: 2 -0.416220642223E+03 0.28708E-01 -0.16998E-01 1712 0.835E-01 0.313E-01 DAV: 3 -0.416218186670E+03 0.24556E-02 -0.10595E-02 1566 0.264E-01 0.149E-01 DAV: 4 -0.416217738137E+03 0.44853E-03 -0.43602E-03 1808 0.135E-01 0.511E-02 DAV: 5 -0.416217713409E+03 0.24729E-04 -0.74757E-04 1683 0.602E-02 0.237E-02 DAV: 6 -0.416217708656E+03 0.47522E-05 -0.74501E-05 1720 0.206E-02 0.103E-02 DAV: 7 -0.416217708465E+03 0.19092E-06 -0.10009E-05 1763 0.663E-03 0.368E-03 DAV: 8 -0.416217708433E+03 0.32514E-07 -0.10850E-06 894 0.297E-03 7 F= -.41621771E+03 E0= -.41620959E+03 d E =-.469580E+02 curvature: -0.51 expect dE=-0.124E+02 dE for cont linesearch -0.495E-06 trial: gam=-0.00638 g(F)= 0.138E+02 g(S)= 0.105E+02 ort =-0.376E-01 (trialstep = 0.278E+00) search vector abs. value= 0.243E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.425854406354E+03 -0.96367E+01 -0.11281E+02 1480 0.250E+01 0.778E+00 DAV: 2 -0.423868603753E+03 0.19858E+01 -0.79847E+00 1728 0.512E+00 0.220E+00 DAV: 3 -0.423784765304E+03 0.83838E-01 -0.52392E-01 1723 0.165E+00 0.112E+00 DAV: 4 -0.423759232237E+03 0.25533E-01 -0.92714E-02 1779 0.657E-01 0.383E-01 DAV: 5 -0.423757951968E+03 0.12803E-02 -0.14562E-02 1864 0.247E-01 0.117E-01 DAV: 6 -0.423757929953E+03 0.22015E-04 -0.12730E-03 1824 0.917E-02 0.559E-02 DAV: 7 -0.423757953211E+03 -0.23258E-04 -0.26172E-04 1624 0.387E-02 0.174E-02 DAV: 8 -0.423757964356E+03 -0.11144E-04 -0.67940E-05 1824 0.172E-02 0.871E-03 DAV: 9 -0.423757966618E+03 -0.22626E-05 -0.82054E-06 1680 0.664E-03 0.373E-03 DAV: 10 -0.423757969463E+03 -0.28448E-05 -0.33996E-06 1222 0.346E-03 0.163E-03 DAV: 11 -0.423757969818E+03 -0.35506E-06 -0.54438E-07 1008 0.148E-03 8 F= -.42375797E+03 E0= -.42371547E+03 d E =-.754026E+01 trial-energy change: -7.540261 1 .order -7.264152 -6.729064 -7.799239 step: 0.8332(harm= 1.1109) dis= 0.09915 next Energy= -433.765728 (dE=-0.175E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.445076043070E+03 -0.21318E+02 -0.44733E+02 1480 0.502E+01 0.126E+01 DAV: 2 -0.439137386588E+03 0.59387E+01 -0.20412E+01 1728 0.917E+00 0.441E+00 DAV: 3 -0.438548148075E+03 0.58924E+00 -0.23265E+00 1776 0.323E+00 0.204E+00 DAV: 4 -0.438429309081E+03 0.11884E+00 -0.43985E-01 1712 0.137E+00 0.675E-01 DAV: 5 -0.438415550493E+03 0.13759E-01 -0.73332E-02 1752 0.549E-01 0.254E-01 DAV: 6 -0.438415933242E+03 -0.38275E-03 -0.14564E-02 1616 0.254E-01 0.105E-01 DAV: 7 -0.438415958733E+03 -0.25490E-04 -0.20566E-03 1616 0.919E-02 0.444E-02 DAV: 8 -0.438416191858E+03 -0.23313E-03 -0.28496E-04 1624 0.377E-02 0.183E-02 DAV: 9 -0.438416258631E+03 -0.66773E-04 -0.14226E-04 1622 0.207E-02 0.147E-02 DAV: 10 -0.438416260223E+03 -0.15923E-05 -0.25799E-05 1888 0.113E-02 0.486E-03 DAV: 11 -0.438416263435E+03 -0.32115E-05 -0.75254E-06 1526 0.538E-03 0.193E-03 DAV: 12 -0.438416263486E+03 -0.50681E-07 -0.45121E-07 1056 0.147E-03 9 F= -.43841626E+03 E0= -.43839891E+03 d E =-.221986E+02 curvature: -0.55 expect dE=-0.223E+02 dE for cont linesearch -0.108E+02 ZBRENT: increasing intervall opt : 1.9441 next Energy= -455.912513 (dE=-0.397E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.458475791018E+03 -0.20060E+02 -0.17472E+03 1504 0.101E+02 0.174E+01 DAV: 2 -0.447937760231E+03 0.10538E+02 -0.55537E+01 1672 0.185E+01 0.100E+01 DAV: 3 -0.443972622539E+03 0.39651E+01 -0.24428E+01 1664 0.989E+00 0.417E+00 DAV: 4 -0.443643593633E+03 0.32903E+00 -0.44634E+00 1648 0.431E+00 0.170E+00 DAV: 5 -0.443489643914E+03 0.15395E+00 -0.58593E-01 1672 0.160E+00 0.435E-01 DAV: 6 -0.443491881842E+03 -0.22379E-02 -0.55559E-02 1736 0.497E-01 0.216E-01 DAV: 7 -0.443493470152E+03 -0.15883E-02 -0.11919E-02 1664 0.240E-01 0.115E-01 DAV: 8 -0.443493551477E+03 -0.81325E-04 -0.25315E-03 1744 0.121E-01 0.765E-02 DAV: 9 -0.443494320860E+03 -0.76938E-03 -0.15402E-03 1656 0.775E-02 0.354E-02 DAV: 10 -0.443494458725E+03 -0.13787E-03 -0.23068E-04 1744 0.340E-02 0.212E-02 DAV: 11 -0.443494472462E+03 -0.13738E-04 -0.54787E-05 1600 0.150E-02 0.507E-03 DAV: 12 -0.443494475980E+03 -0.35182E-05 -0.82584E-06 1704 0.557E-03 0.238E-03 DAV: 13 -0.443494476420E+03 -0.43962E-06 -0.68650E-07 1064 0.176E-03 10 F= -.44349448E+03 E0= -.44348212E+03 d E =-.272768E+02 curvature: -0.88 expect dE=-0.141E+03 dE for cont linesearch -0.884E+01 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.4826 next Energy= -447.088364 (dE=-0.309E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.449510398648E+03 -0.60159E+01 -0.31376E+02 1504 0.434E+01 0.823E+00 DAV: 2 -0.447164814004E+03 0.23456E+01 -0.12256E+01 1736 0.768E+00 0.400E+00 DAV: 3 -0.446652028152E+03 0.51279E+00 -0.18675E+00 1736 0.289E+00 0.152E+00 DAV: 4 -0.446606440176E+03 0.45588E-01 -0.31200E-01 1648 0.117E+00 0.513E-01 DAV: 5 -0.446601473000E+03 0.49672E-02 -0.42246E-02 1816 0.430E-01 0.156E-01 DAV: 6 -0.446602319796E+03 -0.84680E-03 -0.52725E-03 1600 0.167E-01 0.752E-02 DAV: 7 -0.446602803491E+03 -0.48370E-03 -0.84863E-04 1659 0.568E-02 0.333E-02 DAV: 8 -0.446602947014E+03 -0.14352E-03 -0.19384E-04 1768 0.323E-02 0.165E-02 DAV: 9 -0.446603048909E+03 -0.10189E-03 -0.10917E-04 1537 0.185E-02 0.124E-02 DAV: 10 -0.446603054016E+03 -0.51070E-05 -0.34655E-05 1880 0.124E-02 0.610E-03 DAV: 11 -0.446603054296E+03 -0.27980E-06 -0.83363E-06 1643 0.674E-03 11 F= -.44660305E+03 E0= -.44657961E+03 d E =-.303853E+02 curvature: -0.36 expect dE=-0.270E+02 dE for cont linesearch -0.850E-01 trial: gam= 2.99638 g(F)= 0.750E+02 g(S)= 0.618E-01 ort = 0.240E+01 (trialstep = 0.410E-01) search vector abs. value= 0.308E+03 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.449945610177E+03 -0.33426E+01 -0.30218E+01 1512 0.134E+01 0.185E+00 DAV: 2 -0.449838929488E+03 0.10668E+00 -0.74587E-01 1712 0.194E+00 0.996E-01 DAV: 3 -0.449803476432E+03 0.35453E-01 -0.15746E-01 1680 0.797E-01 0.346E-01 DAV: 4 -0.449802332212E+03 0.11442E-02 -0.29388E-02 1619 0.344E-01 0.163E-01 DAV: 5 -0.449801162601E+03 0.11696E-02 -0.52284E-03 1675 0.151E-01 0.369E-02 DAV: 6 -0.449801232107E+03 -0.69506E-04 -0.63382E-04 1707 0.518E-02 0.247E-02 DAV: 7 -0.449801269757E+03 -0.37649E-04 -0.67648E-05 1648 0.181E-02 0.948E-03 DAV: 8 -0.449801276449E+03 -0.66925E-05 -0.23932E-05 1688 0.953E-03 0.397E-03 DAV: 9 -0.449801282015E+03 -0.55660E-05 -0.60200E-06 1347 0.395E-03 0.201E-03 DAV: 10 -0.449801282163E+03 -0.14753E-06 -0.77329E-07 1112 0.182E-03 12 F= -.44980128E+03 E0= -.44978380E+03 d E =-.319823E+01 ZBRENT: can't locate minimum, use default step trial-energy change: -3.198228 1 .order -3.187485 -3.370878 -3.004092 step: 0.1639(harm= 0.3765) dis= 0.06379 next Energy= -457.024692 (dE=-0.104E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.458166075499E+03 -0.83648E+01 -0.27057E+02 1512 0.400E+01 0.518E+00 DAV: 2 -0.457450564392E+03 0.71551E+00 -0.65312E+00 1736 0.589E+00 0.304E+00 DAV: 3 -0.457111238031E+03 0.33933E+00 -0.15537E+00 1704 0.254E+00 0.103E+00 DAV: 4 -0.457103004129E+03 0.82339E-02 -0.35581E-01 1608 0.119E+00 0.558E-01 DAV: 5 -0.457087648647E+03 0.15355E-01 -0.56949E-02 1656 0.510E-01 0.105E-01 DAV: 6 -0.457088357156E+03 -0.70851E-03 -0.60228E-03 1699 0.160E-01 0.719E-02 DAV: 7 -0.457088718834E+03 -0.36168E-03 -0.66022E-04 1632 0.521E-02 0.301E-02 DAV: 8 -0.457088790850E+03 -0.72017E-04 -0.20738E-04 1683 0.287E-02 0.133E-02 DAV: 9 -0.457088850699E+03 -0.59849E-04 -0.48974E-05 1552 0.127E-02 0.986E-03 DAV: 10 -0.457088852539E+03 -0.18394E-05 -0.12418E-05 1728 0.682E-03 0.326E-03 DAV: 11 -0.457088853368E+03 -0.82949E-06 -0.23552E-06 1112 0.327E-03 13 F= -.45708885E+03 E0= -.45707240E+03 d E =-.104858E+02 curvature: -0.42 expect dE=-0.257E+02 dE for cont linesearch -0.293E+01 ZBRENT: increasing intervall opt : 0.4097 next Energy= -461.807412 (dE=-0.152E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.466368842535E+03 -0.92800E+01 -0.10710E+03 1532 0.799E+01 0.930E+00 DAV: 2 -0.465080049760E+03 0.12888E+01 -0.30971E+01 1800 0.131E+01 0.649E+00 DAV: 3 -0.463456335946E+03 0.16237E+01 -0.85346E+00 1672 0.612E+00 0.238E+00 DAV: 4 -0.463350802210E+03 0.10553E+00 -0.18221E+00 1611 0.275E+00 0.101E+00 DAV: 5 -0.463308709367E+03 0.42093E-01 -0.17435E-01 1680 0.903E-01 0.242E-01 DAV: 6 -0.463310442382E+03 -0.17330E-02 -0.18681E-02 1723 0.292E-01 0.131E-01 DAV: 7 -0.463311869144E+03 -0.14268E-02 -0.60125E-03 1600 0.149E-01 0.796E-02 DAV: 8 -0.463312222420E+03 -0.35328E-03 -0.90694E-04 1691 0.640E-02 0.461E-02 DAV: 9 -0.463312600583E+03 -0.37816E-03 -0.50009E-04 1624 0.419E-02 0.182E-02 DAV: 10 -0.463312633985E+03 -0.33401E-04 -0.35802E-05 1707 0.133E-02 0.853E-03 DAV: 11 -0.463312643367E+03 -0.93829E-05 -0.17337E-05 1744 0.785E-03 0.366E-03 DAV: 12 -0.463312643767E+03 -0.39949E-06 -0.22455E-06 1200 0.388E-03 14 F= -.46331264E+03 E0= -.46336296E+03 d E =-.167096E+02 curvature: -0.68 expect dE=-0.483E+02 dE for cont linesearch -0.746E-01 trial: gam= 0.37396 g(F)= 0.582E+02 g(S)= 0.130E+02 ort = 0.582E+01 (trialstep = 0.115E+00) search vector abs. value= 0.119E+03 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.470813991246E+03 -0.75013E+01 -0.17415E+02 1496 0.322E+01 0.324E+00 DAV: 2 -0.470582052601E+03 0.23194E+00 -0.37279E+00 1632 0.478E+00 0.202E+00 DAV: 3 -0.470445452771E+03 0.13660E+00 -0.76096E-01 1672 0.211E+00 0.461E-01 DAV: 4 -0.470451412572E+03 -0.59598E-02 -0.20539E-01 1574 0.976E-01 0.297E-01 DAV: 5 -0.470449995714E+03 0.14169E-02 -0.11847E-02 1680 0.268E-01 0.110E-01 DAV: 6 -0.470449941741E+03 0.53972E-04 -0.19917E-03 1771 0.996E-02 0.674E-02 DAV: 7 -0.470449982532E+03 -0.40791E-04 -0.68591E-04 1699 0.601E-02 0.388E-02 DAV: 8 -0.470449931564E+03 0.50968E-04 -0.29532E-04 1688 0.411E-02 0.122E-02 DAV: 9 -0.470449947008E+03 -0.15445E-04 -0.60246E-05 1563 0.169E-02 0.542E-03 DAV: 10 -0.470449952451E+03 -0.54423E-05 -0.93900E-06 1632 0.634E-03 0.495E-03 DAV: 11 -0.470449954791E+03 -0.23398E-05 -0.52534E-06 1395 0.591E-03 0.168E-03 DAV: 12 -0.470449954988E+03 -0.19718E-06 -0.84230E-07 1064 0.237E-03 15 F= -.47044995E+03 E0= -.47050045E+03 d E =-.713731E+01 trial-energy change: -7.137311 1 .order -7.147445 -8.419326 -5.875565 step: 0.3797(harm= 0.3797) dis= 0.13084 next Energy= -477.245762 (dE=-0.139E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.479077856204E+03 -0.86279E+01 -0.90479E+02 1501 0.732E+01 0.736E+00 DAV: 2 -0.478278512234E+03 0.79934E+00 -0.24858E+01 1632 0.123E+01 0.468E+00 DAV: 3 -0.477561082572E+03 0.71743E+00 -0.35553E+00 1688 0.451E+00 0.124E+00 DAV: 4 -0.477591389042E+03 -0.30306E-01 -0.84148E-01 1616 0.187E+00 0.684E-01 DAV: 5 -0.477584896012E+03 0.64930E-02 -0.51063E-02 1720 0.517E-01 0.270E-01 DAV: 6 -0.477584102324E+03 0.79369E-03 -0.81164E-03 1848 0.209E-01 0.134E-01 DAV: 7 -0.477584146366E+03 -0.44042E-04 -0.18527E-03 1704 0.962E-02 0.641E-02 DAV: 8 -0.477584084040E+03 0.62326E-04 -0.50155E-04 1598 0.553E-02 0.210E-02 DAV: 9 -0.477584153532E+03 -0.69492E-04 -0.15214E-04 1611 0.272E-02 0.117E-02 DAV: 10 -0.477584190373E+03 -0.36841E-04 -0.18121E-05 1576 0.744E-03 0.695E-03 DAV: 11 -0.477584199385E+03 -0.90127E-05 -0.96921E-06 1592 0.645E-03 0.347E-03 DAV: 12 -0.477584200277E+03 -0.89118E-06 -0.18936E-06 1104 0.355E-03 16 F= -.47758420E+03 E0= -.47760551E+03 d E =-.142716E+02 curvature: -0.31 expect dE=-0.126E+02 dE for cont linesearch -0.295E-01 trial: gam= 0.56730 g(F)= 0.400E+02 g(S)= 0.114E+01 ort = 0.338E+01 (trialstep = 0.168E+00) search vector abs. value= 0.831E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.483533141550E+03 -0.59489E+01 -0.21911E+02 1520 0.357E+01 0.399E+00 DAV: 2 -0.483278910373E+03 0.25423E+00 -0.58477E+00 1640 0.584E+00 0.256E+00 DAV: 3 -0.483043753365E+03 0.23516E+00 -0.10456E+00 1664 0.249E+00 0.500E-01 DAV: 4 -0.483054720835E+03 -0.10967E-01 -0.26599E-01 1601 0.106E+00 0.301E-01 DAV: 5 -0.483053639137E+03 0.10817E-02 -0.95317E-03 1752 0.218E-01 0.132E-01 DAV: 6 -0.483053488607E+03 0.15053E-03 -0.14579E-03 1700 0.794E-02 0.446E-02 DAV: 7 -0.483053502268E+03 -0.13661E-04 -0.12780E-04 1680 0.249E-02 0.205E-02 DAV: 8 -0.483053511651E+03 -0.93831E-05 -0.73015E-05 1611 0.197E-02 0.693E-03 DAV: 9 -0.483053521536E+03 -0.98852E-05 -0.13510E-05 1632 0.836E-03 0.433E-03 DAV: 10 -0.483053527803E+03 -0.62670E-05 -0.69609E-06 1387 0.540E-03 0.236E-03 DAV: 11 -0.483053527991E+03 -0.18757E-06 -0.10205E-06 1128 0.293E-03 17 F= -.48305353E+03 E0= -.48306765E+03 d E =-.546933E+01 trial-energy change: -5.469328 1 .order -5.433670 -7.218976 -3.648364 step: 0.3214(harm= 0.3390) dis= 0.08451 next Energy= -484.752891 (dE=-0.717E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.485098932769E+03 -0.20454E+01 -0.18486E+02 1520 0.328E+01 0.369E+00 DAV: 2 -0.484885472721E+03 0.21346E+00 -0.48422E+00 1648 0.536E+00 0.237E+00 DAV: 3 -0.484683174366E+03 0.20230E+00 -0.90951E-01 1648 0.234E+00 0.436E-01 DAV: 4 -0.484693328087E+03 -0.10154E-01 -0.23161E-01 1638 0.994E-01 0.272E-01 DAV: 5 -0.484692590470E+03 0.73762E-03 -0.79394E-03 1784 0.202E-01 0.123E-01 DAV: 6 -0.484692452871E+03 0.13760E-03 -0.11305E-03 1707 0.691E-02 0.410E-02 DAV: 7 -0.484692455486E+03 -0.26153E-05 -0.11522E-04 1776 0.245E-02 0.178E-02 DAV: 8 -0.484692452723E+03 0.27628E-05 -0.59754E-05 1632 0.181E-02 0.506E-03 DAV: 9 -0.484692458117E+03 -0.53937E-05 -0.85030E-06 1592 0.618E-03 0.389E-03 DAV: 10 -0.484692460673E+03 -0.25564E-05 -0.34528E-06 1304 0.454E-03 0.186E-03 DAV: 11 -0.484692460883E+03 -0.20987E-06 -0.77534E-07 1024 0.235E-03 18 F= -.48469246E+03 E0= -.48470643E+03 d E =-.710826E+01 curvature: -0.32 expect dE=-0.132E+02 dE for cont linesearch -0.599E-02 trial: gam= 1.04968 g(F)= 0.371E+02 g(S)= 0.358E+01 ort =-0.124E+01 (trialstep = 0.127E+00) search vector abs. value= 0.130E+03 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.489722568192E+03 -0.50301E+01 -0.17153E+02 1520 0.313E+01 0.295E+00 DAV: 2 -0.489725104114E+03 -0.25359E-02 -0.43070E+00 1680 0.491E+00 0.193E+00 DAV: 3 -0.489599365548E+03 0.12574E+00 -0.45212E-01 1704 0.167E+00 0.436E-01 DAV: 4 -0.489602082772E+03 -0.27172E-02 -0.12128E-01 1622 0.694E-01 0.236E-01 DAV: 5 -0.489601331454E+03 0.75132E-03 -0.90402E-03 1864 0.199E-01 0.111E-01 DAV: 6 -0.489601227893E+03 0.10356E-03 -0.10058E-03 1643 0.723E-02 0.466E-02 DAV: 7 -0.489601273121E+03 -0.45227E-04 -0.32931E-04 1592 0.361E-02 0.243E-02 DAV: 8 -0.489601313783E+03 -0.40662E-04 -0.11271E-04 1715 0.279E-02 0.112E-02 DAV: 9 -0.489601359888E+03 -0.46105E-04 -0.43189E-05 1568 0.135E-02 0.940E-03 DAV: 10 -0.489601368710E+03 -0.88218E-05 -0.14568E-05 1568 0.744E-03 0.376E-03 DAV: 11 -0.489601369810E+03 -0.10997E-05 -0.56138E-06 1632 0.503E-03 0.188E-03 DAV: 12 -0.489601369708E+03 0.10201E-06 -0.57737E-07 1016 0.200E-03 19 F= -.48960137E+03 E0= -.48961191E+03 d E =-.490891E+01 ZBRENT: can't locate minimum, use default step trial-energy change: -4.908909 1 .order -4.884665 -5.010798 -4.758532 step: 0.5088(harm= 2.5265) dis= 0.17289 next Energy= -534.457645 (dE=-0.498E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499601563021E+03 -0.10000E+02 -0.15140E+03 1528 0.926E+01 0.944E+00 DAV: 2 -0.501223590507E+03 -0.16220E+01 -0.59457E+01 1736 0.185E+01 0.638E+00 DAV: 3 -0.500057958739E+03 0.11656E+01 -0.45372E+00 1672 0.517E+00 0.215E+00 DAV: 4 -0.499977673795E+03 0.80285E-01 -0.87343E-01 1696 0.204E+00 0.837E-01 DAV: 5 -0.499961384792E+03 0.16289E-01 -0.12253E-01 1832 0.759E-01 0.324E-01 DAV: 6 -0.499961061000E+03 0.32379E-03 -0.14938E-02 1696 0.284E-01 0.179E-01 DAV: 7 -0.499961774833E+03 -0.71383E-03 -0.48474E-03 1667 0.134E-01 0.778E-02 DAV: 8 -0.499962089547E+03 -0.31471E-03 -0.11074E-03 1664 0.826E-02 0.318E-02 DAV: 9 -0.499962658638E+03 -0.56909E-03 -0.59526E-04 1611 0.443E-02 0.322E-02 DAV: 10 -0.499962771052E+03 -0.11241E-03 -0.18668E-04 1664 0.274E-02 0.645E-03 DAV: 11 -0.499962788558E+03 -0.17507E-04 -0.28394E-05 1688 0.111E-02 0.506E-03 DAV: 12 -0.499962790945E+03 -0.23869E-05 -0.39215E-06 1392 0.419E-03 0.156E-03 DAV: 13 -0.499962791182E+03 -0.23703E-06 -0.80559E-07 1046 0.218E-03 20 F= -.49996279E+03 E0= -.49997103E+03 d E =-.152703E+02 curvature: -1.22 expect dE=-0.622E+02 dE for cont linesearch -0.107E+01 ZBRENT: extrapolating opt : 0.6611 next Energy= -500.775592 (dE=-0.161E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.500183230841E+03 -0.22044E+00 -0.26025E+02 1536 0.387E+01 0.392E+00 DAV: 2 -0.500137260535E+03 0.45970E-01 -0.69354E+00 1720 0.657E+00 0.258E+00 DAV: 3 -0.499918990902E+03 0.21827E+00 -0.98802E-01 1680 0.248E+00 0.596E-01 DAV: 4 -0.499918074887E+03 0.91601E-03 -0.23728E-01 1667 0.111E+00 0.361E-01 DAV: 5 -0.499916239686E+03 0.18352E-02 -0.32324E-02 1824 0.398E-01 0.158E-01 DAV: 6 -0.499915951010E+03 0.28868E-03 -0.38921E-03 1728 0.149E-01 0.975E-02 DAV: 7 -0.499916008269E+03 -0.57259E-04 -0.23325E-03 1680 0.101E-01 0.643E-02 DAV: 8 -0.499915882295E+03 0.12597E-03 -0.67439E-04 1715 0.654E-02 0.187E-02 DAV: 9 -0.499915953610E+03 -0.71315E-04 -0.21380E-04 1627 0.306E-02 0.132E-02 DAV: 10 -0.499915986642E+03 -0.33032E-04 -0.37357E-05 1584 0.114E-02 0.983E-03 DAV: 11 -0.499915985595E+03 0.10468E-05 -0.11236E-05 1707 0.838E-03 0.350E-03 DAV: 12 -0.499915986475E+03 -0.87951E-06 -0.39596E-06 1456 0.419E-03 21 F= -.49991599E+03 E0= -.49992418E+03 d E =-.152235E+02 curvature: -0.93 expect dE=-0.540E+02 dE for cont linesearch -0.118E+01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5779 next Energy= -500.331816 (dE=-0.156E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.500477265027E+03 -0.56128E+00 -0.79233E+01 1536 0.214E+01 0.210E+00 DAV: 2 -0.500451020927E+03 0.26244E-01 -0.18194E+00 1744 0.331E+00 0.141E+00 DAV: 3 -0.500382564881E+03 0.68456E-01 -0.33212E-01 1704 0.141E+00 0.322E-01 DAV: 4 -0.500382428290E+03 0.13659E-03 -0.86719E-02 1683 0.704E-01 0.226E-01 DAV: 5 -0.500381464924E+03 0.96337E-03 -0.12762E-02 1656 0.274E-01 0.859E-02 DAV: 6 -0.500381447598E+03 0.17326E-04 -0.27000E-03 1728 0.123E-01 0.564E-02 DAV: 7 -0.500381456999E+03 -0.94010E-05 -0.85704E-04 1640 0.663E-02 0.395E-02 DAV: 8 -0.500381398937E+03 0.58063E-04 -0.30060E-04 1723 0.450E-02 0.111E-02 DAV: 9 -0.500381420523E+03 -0.21587E-04 -0.75096E-05 1627 0.196E-02 0.597E-03 DAV: 10 -0.500381427181E+03 -0.66574E-05 -0.15053E-05 1704 0.850E-03 0.690E-03 DAV: 11 -0.500381426813E+03 0.36739E-06 -0.11095E-05 1595 0.860E-03 0.195E-03 DAV: 12 -0.500381426959E+03 -0.14531E-06 -0.17656E-06 1051 0.355E-03 還在繼續(xù)…… 大俠們 這個(gè)過(guò)程有不合適的地方嗎 我還想問(wèn)下 這個(gè)收斂的標(biāo)準(zhǔn)是free energy TOTEN之間的變化小于設(shè)置的EDIFF嗎？ OUTCAR中的free energy TOTEN從 Iteration 1( 1) 1908.74533959 eV Iteration 1( 2) -380.52553548 eV Iteration 1( 3) -567.57843844 eV ………… Iteration 1( 6) -263.56728774 eV ………… Iteration 2( 1) -551.89193275 eV Iteration 2( 2) -427.40360082 eV Iteration 2( 3) -369.17825206 eV ………… Iteration 4( 1) -408.27919380 eV ………………………… Iteration 25( 9) -515.36236658 eV 這個(gè)過(guò)程free energy TOTEN感覺(jué)在一直來(lái)來(lái)回回 這正常嗎 |
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