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[求助]
abinit计算热膨胀系数，求助大神！！！
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用abinit计算Pd的总能为下面所示： acell1 7.3300000000E+00 7.3300000000E+00 7.3300000000E+00 Bohr acell2 7.3400000000E+00 7.3400000000E+00 7.3400000000E+00 Bohr acell3 7.3500000000E+00 7.3500000000E+00 7.3500000000E+00 Bohr acell4 7.3600000000E+00 7.3600000000E+00 7.3600000000E+00 Bohr acell5 7.3700000000E+00 7.3700000000E+00 7.3700000000E+00 Bohr acell6 7.3800000000E+00 7.3800000000E+00 7.3800000000E+00 Bohr acell7 7.3900000000E+00 7.3900000000E+00 7.3900000000E+00 Bohr acell8 7.4000000000E+00 7.4000000000E+00 7.4000000000E+00 Bohr acell9 7.4100000000E+00 7.4100000000E+00 7.4100000000E+00 Bohr acell10 7.4200000000E+00 7.4200000000E+00 7.4200000000E+00 Bohr acell11 7.4300000000E+00 7.4300000000E+00 7.4300000000E+00 Bohr amu 1.06420000E+02 ecut 2.50000000E+01 Hartree etotal1 -2.8627962673E+01 etotal2 -2.8628019559E+01 etotal3 -2.8628063802E+01 etotal4 -2.8628095551E+01 etotal5 -2.8628115136E+01 etotal6 -2.8628122718E+01 etotal7 -2.8628118411E+01 etotal8 -2.8628102574E+01 etotal9 -2.8628075349E+01 etotal10 -2.8628037041E+01 etotal11 -2.8627987858E+01 得到7.38时值最小，再以7.38为中心，分别取7.33，7.34，7.35，7.36，7.37，7.38，7.39等通过anaddb计算得到以下值 ： 7.33的值： # Thermodynamical quantities calculated by ANADDB # At T F(J/mol-c) E(J/mol-c) S(J/(mol-c.K)) C(J/(mol-c.K)) # (A mol-c is the abbreviation of a mole-cell, that is, the # number of Avogadro times the atoms in a unit cell) 1.0 3.5333381E+03 3.5333385E+03 3.4939649E-04 7.9649748E-04 11.0 3.5332999E+03 3.5334027E+03 9.3448426E-03 2.1143123E-02 21.0 3.5330338E+03 3.5341621E+03 5.3729768E-02 1.6630460E-01 31.0 3.5319017E+03 3.5380127E+03 1.9712906E-01 7.0095187E-01 41.0 3.5284241E+03 3.5505287E+03 5.3913833E-01 1.9235958E+00 51.0 3.5202340E+03 3.5785716E+03 1.1438743E+00 3.7643770E+00 61.0 3.5046960E+03 3.6268400E+03 2.0023600E+00 5.9141123E+00 71.0 3.4795149E+03 3.6969305E+03 3.0621913E+00 8.0909702E+00 81.0 3.4429880E+03 3.7881761E+03 4.2615810E+00 1.0126035E+01 91.0 3.3939999E+03 3.8987254E+03 5.5464343E+00 1.1945221E+01 101.0 3.3319145E+03 4.0263022E+03 6.8751257E+00 1.3531839E+01 111.0 3.2564518E+03 4.1686262E+03 8.2177867E+00 1.4898016E+01 121.0 3.1675813E+03 4.3236072E+03 9.5539337E+00 1.6067684E+01 131.0 3.0654405E+03 4.4894145E+03 1.0870030E+01 1.7067695E+01 141.0 2.9502765E+03 4.6644814E+03 1.2157481E+01 1.7923681E+01 151.0 2.8224038E+03 4.8474843E+03 1.3411129E+01 1.8658411E+01 161.0 2.6821762E+03 5.0373108E+03 1.4628165E+01 1.9291381E+01 171.0 2.5299668E+03 5.2330276E+03 1.5807373E+01 1.9838966E+01 181.0 2.3661554E+03 5.4338511E+03 1.6948595E+01 2.0314778E+01 191.0 2.1911197E+03 5.6391217E+03 1.8052366E+01 2.0730080E+01 201.0 2.0052297E+03 5.8482822E+03 1.9119664E+01 2.1094181E+01 211.0 1.8088439E+03 6.0608604E+03 2.0151737E+01 2.1414781E+01 221.0 1.6023077E+03 6.2764542E+03 2.1149984E+01 2.1698266E+01 231.0 1.3859520E+03 6.4947198E+03 2.2115878E+01 2.1949946E+01 241.0 1.1600930E+03 6.7153620E+03 2.3050909E+01 2.2174253E+01 251.0 9.2503183E+02 6.9381261E+03 2.3956551E+01 2.2374901E+01 261.0 6.8105517E+02 7.1627916E+03 2.4834239E+01 2.2555016E+01 271.0 4.2843561E+02 7.3891668E+03 2.5685355E+01 2.2717238E+01 281.0 1.6743224E+02 7.6170842E+03 2.6511217E+01 2.2863809E+01 291.0 -1.0170874E+02 7.8463972E+03 2.7313079E+01 2.2996637E+01 301.0 -3.7875330E+02 8.0769767E+03 2.8092126E+01 2.3117356E+01。。。。。。 7.38的值为： 1.0 3.3852711E+03 3.3852714E+03 3.4939649E-04 7.9649748E-04 11.0 3.3852333E+03 3.3853343E+03 9.1823955E-03 2.0961378E-02 21.0 3.3849658E+03 3.3861173E+03 5.4833774E-02 1.7510130E-01 31.0 3.3837750E+03 3.3903268E+03 2.1134891E-01 7.7979932E-01 41.0 3.3799750E+03 3.4043596E+03 5.9474641E-01 2.1580934E+00 51.0 3.3708987E+03 3.4356364E+03 1.2693662E+00 4.1735285E+00 61.0 3.3536843E+03 3.4887150E+03 2.2136180E+00 6.4578733E+00 71.0 3.3259441E+03 3.5646804E+03 3.3624826E+00 8.7130962E+00 81.0 3.2859864E+03 3.6623332E+03 4.6462559E+00 1.0778560E+01 91.0 3.2327636E+03 3.7794149E+03 6.0071565E+00 1.2594803E+01 101.0 3.1657299E+03 3.9133835E+03 7.4025105E+00 1.4158110E+01 111.0 3.0846982E+03 4.0618048E+03 8.8027622E+00 1.5489985E+01 121.0 2.9897244E+03 4.2225119E+03 1.0188326E+01 1.6620479E+01 131.0 2.8810227E+03 4.3936454E+03 1.1546738E+01 1.7580180E+01 141.0 2.7589057E+03 4.5736393E+03 1.2870451E+01 1.8396866E+01 151.0 2.6237437E+03 4.7611862E+03 1.4155248E+01 1.9094448E+01 161.0 2.4759373E+03 4.9551983E+03 1.5399137E+01 1.9692952E+01 171.0 2.3158992E+03 5.1547704E+03 1.6601586E+01 2.0208921E+01 181.0 2.1440423E+03 5.3591472E+03 1.7763010E+01 2.0655930E+01 191.0 1.9607724E+03 5.5676964E+03 1.8884419E+01 2.1045097E+01 201.0 1.7664828E+03 5.7798868E+03 1.9967184E+01 2.1385531E+01 211.0 1.5615523E+03 5.9952697E+03 2.1012879E+01 2.1684716E+01 221.0 1.3463432E+03 6.2134643E+03 2.2023172E+01 2.1948820E+01 231.0 1.1212012E+03 6.4341463E+03 2.2999762E+01 2.2182946E+01 241.0 8.8645473E+02 6.6570375E+03 2.3944327E+01 2.2391334E+01 251.0 6.4241594E+02 6.8818990E+03 2.4858498E+01 2.2577527E+01 261.0 3.8938084E+02 7.1085240E+03 2.5743844E+01 2.2744492E+01 271.0 1.2763017E+02 7.3367331E+03 2.6601856E+01 2.2894731E+01 281.0 -1.4256989E+02 7.5663700E+03 2.7433950E+01 2.3030362E+01 291.0 -4.2096689E+02 7.7972977E+03 2.8241459E+01 2.3153183E+01 301.0 -7.0732132E+02 8.0293961E+03 2.9025639E+01 2.3264732E+01...... 7.39的值： 1.0 3.3458580E+03 3.3458583E+03 3.4939649E-04 7.9649748E-04 11.0 3.3458193E+03 3.3459250E+03 9.6072091E-03 2.2490374E-02 21.0 3.3455356E+03 3.3467600E+03 5.8304886E-02 1.8629840E-01 31.0 3.3442715E+03 3.3512111E+03 2.2385774E-01 8.2080949E-01 41.0 3.3402658E+03 3.3658801E+03 6.2473806E-01 2.2456133E+00 51.0 3.3307735E+03 3.3982637E+03 1.3233364E+00 4.3056783E+00 61.0 3.3128872E+03 3.4528308E+03 2.2941584E+00 6.6207480E+00 71.0 3.2842101E+03 3.5305132E+03 3.4690585E+00 8.8912672E+00 81.0 3.2430654E+03 3.6299724E+03 4.7766303E+00 1.0960044E+01 91.0 3.1884317E+03 3.7488516E+03 6.1584598E+00 1.2771822E+01 101.0 3.1197925E+03 3.8845486E+03 7.5718424E+00 1.4326260E+01 111.0 3.0369885E+03 4.0345976E+03 8.9874688E+00 1.5647153E+01 121.0 2.9401006E+03 4.1968182E+03 1.0386096E+01 1.6765977E+01 131.0 2.8293642E+03 4.3693486E+03 1.1755606E+01 1.7714143E+01 141.0 2.7051100E+03 4.5506267E+03 1.3088771E+01 1.8519873E+01 151.0 2.5677233E+03 4.7393521E+03 1.4381648E+01 1.9207285E+01 161.0 2.4176173E+03 4.9344454E+03 1.5632473E+01 1.9796481E+01 171.0 2.2552153E+03 5.1350098E+03 1.6840904E+01 2.0304000E+01 181.0 2.0809387E+03 5.3402986E+03 1.8007513E+01 2.0743374E+01 191.0 1.8952007E+03 5.5496873E+03 1.9133438E+01 2.1125659E+01 201.0 1.6984007E+03 5.7626518E+03 2.0220155E+01 2.1459895E+01 211.0 1.4909227E+03 5.9787499E+03 2.1269323E+01 2.1753498E+01 221.0 1.2731336E+03 6.1976067E+03 2.2282684E+01 2.2012569E+01 231.0 1.0453826E+03 6.4189030E+03 2.3261993E+01 2.2242152E+01 241.0 8.0800146E+02 6.6423655E+03 2.4208979E+01 2.2446433E+01 251.0 5.6130513E+02 6.8677591E+03 2.5125314E+01 2.2628905E+01 261.0 3.0559199E+02 7.0948807E+03 2.6012600E+01 2.2792492E+01 271.0 4.1144869E+01 7.3235542E+03 2.6872359E+01 2.2939660E+01 281.0 -2.3176824E+02 7.5536261E+03 2.7706030E+01 2.3072491E+01 291.0 -5.1289329E+02 7.7849622E+03 2.8514967E+01 2.3192756E+01 301.0 -8.0198939E+02 8.0174444E+03 2.9300445E+01 2.3301964E+01...... 接下来怎么计算得到热膨胀系数呢？单位要换算吗？非常感谢！ |
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