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zhengbohan木虫 (小有名气)
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[求助]
求助大神，AlN的弹性常数是多少？
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请问AlN的弹性常数是多少？我这个结果对吗？ TOTAL ELASTIC MODULI (kBar) Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- XX 1197.8273 -493.5290 -2307.8551 -277.1424 0.0000 0.0000 YY -493.5290 438.8515 -3007.6565 934.4326 0.0000 0.0000 ZZ -2307.8551 -3007.6565 -6821.3162 606.0478 0.0000 0.0000 XY -277.1424 934.4326 606.0478 -43.5691 0.0000 0.0000 YZ 0.0000 0.0000 0.0000 0.0000 251.7010 -353.1281 ZX 0.0000 0.0000 0.0000 0.0000 -353.1281 -156.0571 -------------------------------------------------------------------------------- 如果不对的话，求大神指正，教教我怎么算哈，万分感激！ |
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zhengbohan
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zhengbohan: 回帖置顶 2014-11-04 22:36:02
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我的INCAR是这样的： SYSTEM = rutile Start parameter for this run: LWAVE = False LCHARG = False Electronic relaxation: ENCUT = 400.0 ! Cutoff energy for plane waves basis set in eV #ENAUG = 750.0 ! Cutoff energy for the augmentation charge ALGO = Fast ! A Davidson blocked iteration scheme NELMIN = 8 ! Minimum number of eletronic selfconsistency (SC) steps NELM = 1000 ! Maximum number of electronic SC steps NELMDL = -4 ! Number of NON-selfconsistency steps EDIFF = 1.0E-4 ! Global-break condition for the electronic SC-loop (ELM) AMIX = 0.4 BMIX = 1.000 Calculation mode: PREC = Accurate ADDGRID = .TRUE. Ionic relaxation: NSW = 100 ! Number of ionic steps EDIFFG = -0.0200 ! stop if all forces are smaller than |EDIFFG| IBRION = 6 ! ISIF = 3 ! Force, stress, relax ions, change cell shape, change cell volume NFREE = 4 POTIM = 0.30 Integration over the Brillouin zone (BZ): ISMEAR = -5 SIGMA = 0.05 DOS calculation: LORBIT = 10 ! Calculate the DOS without providing the Wigner Seitz radius NEDOS = 4001 ! Number of points to calculate the DOS EMin=-25 Emax=15 OUTCAR size: NWRITE = 2 ! Determines how much information will be written in OUTCAR Key for parallel mode calculation: #NPAR = 1 LPLANE = .TRUE. #NSIM = 4 EOF 优化后的POSCAR: AlN 1.00000000000000 3.0782924483971801 -0.3114684282702407 0.0000000000000000 1.2694068446202948 2.8216122257790315 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.7659503971140396 Al N 2 2 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F 0.3333333333300033 0.6666666667000030 0.5000000000000000 F F F 0.0000000000000000 0.0000000000000000 0.3020484479623678 F F T 0.3333333333300033 0.6666666667000030 0.8020484479623700 F F T |
2楼2014-11-04 22:24:25
uchiha29
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3楼2019-12-17 11:08:47