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VASP¼ÆËã½á¹û TOTAL ELASTIC MODULI (kBar) Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- XX 635.7802 26.2595 89.4263 27.7314 -31.9817 40.3319 YY 26.2595 641.1108 30.9756 -48.4330 22.2667 5.7914 ZZ 89.4263 30.9756 435.3555 -57.8294 79.0559 -124.0766 XY 27.7314 -48.4330 -57.8294 266.8060 20.2076 -50.3383 YZ -31.9817 22.2667 79.0559 20.2076 111.3908 33.1643 ZX 40.3319 5.7914 -124.0766 -50.3383 33.1643 115.7664 -------------------------------------------------------------------------------- ¶øÁù½Ç¾§ÏµµÄµ¯ÐÔ¾ØÕóÓ¦¸Ã·ûºÏÏÂÃæÕâÖÖÑùʽµÄ C11 C12 C13 0 0 0 C12 C11 C13 0 0 0 C13 C13 C33 0 0 0 0 0 0 C44 0 0 0 0 0 0 C44 0 0 0 0 0 0 (C11-C12)/2 ÎÒ¼ÆËã³öÀ´µÄµÄΪʲô¸ÃΪ0µÄ²»Îª0£¿£¿ÏÂÃæÊÇÎÒINCARÉèÖ㬲»ÖªµÀÄÄÀï³ö´íÁË£¬»¹Çë´ó¼ÒÖ¸½ÌÏ SYSTEM = MgZnSc ENCUT = 400 ISTART = 0 ICHARG = 2 ISMEAR = 1 SIGMA = 0.2 IBRION = 6 NFREE = 4 POTIM = 0.015 PREC = Normal LREAL = Auto LWAVE = F LCHARG = F IALGO = 48 VOSKOWN = 1 ISIF = 3 ISPIN = 1 EDIFF = 1E-5 EDIFFG = -0.01 |
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