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dahui2013

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7Â¥: Originally posted by acridine at 2009-12-06 19:26:54
µ¯ÐÔÐÔÄܵļÆËãȷʵҪÇókµã¾«¶È±È½Ï¸ß£¬ÒòΪ¼ÆËãÖÐÉæ¼°µ½¾§¸ñµÄ¸Ä±ä¡£
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31Â¥2014-08-19 09:20:27
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yancui123

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34Â¥: Originally posted by zylÓêÌï at 2015-05-14 16:22:47
ÎÒË㵯ÐÔµÄʱºò Ò²³öÏÖÁËÕâ¸öÎÊÌâ  ÄãÓÃVASPÉú³ÉµÄIBZKPTÎļþ´úÌæÄãÉèÖõÄKPOINTS ¾ÍºÃÁË  ÕâÁ½¸öÎļþÆäʵ¾ÍÊǵȼ۵Ä...

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ÄäÃû

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vasp001

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12Â¥: Originally posted by zhxd1028 at 2009-12-07 16:50:37
Phys. Rev B 78 172104 (2008)
ÎҵļÆËãÒ²ÊÇ»ùÓÚÕâ¸öÌåϵµÄ£¬Ö÷ÒªÓвο¼ÖµÂï...

ÎÒ¼ÆËã µ¯ÐÔ³£Êý£¬Ò²Ã»ÓÐÊä³ö¡£INCAR£º

ENCUT  =  600
NELM   =  666;   NELMIN=  6; NELMDL= -5
EDIFF  = 1E-6
LREAL  =  Auto
ALGO  =  Normal

#Ionic relaxation
EDIFFG = -1E-3
NSW    =  0
IBRION =  6
ISIF   =  3
NFREE  =  4
ISYM   =  0
POTIM  =  0.1

#DOS related values
#EMIN   =  10.00;   EMAX   =-10.00  
ISMEAR = 0
SIGMA  = 0.05

ÎÒµÄVASP ÊÇ 5.2.12£¬ÇëÎÊÄãÃÇ×îºóÊÇÈçºÎ½â¾öÕâ¸öÎÊÌâµÄ?
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vasp001

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2Â¥: Originally posted by yangfangwi at 2009-12-06 15:37:23
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ENCUT  =  600
NELM   =  666;   NELMIN=  6; NELMDL= -5
EDIFF  = 1E-6
LREAL  =  Auto
ALGO  =  Normal

#Ionic relaxation
EDIFFG = -1E-3
NSW    =  0
IBRION =  6
ISIF   =  3
NFREE  =  4
ISYM   =  0
POTIM  =  0.1

#DOS related values
#EMIN   =  10.00;   EMAX   =-10.00  
ISMEAR = 0
SIGMA  = 0.05

ÎÒµÄVASP ÊÇ 5.2.12£¬ÇëÎÊÄãÃÇ×îºóÊÇÈçºÎ½â¾öÕâ¸öÎÊÌâµÄ?
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Vaucanson

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34Â¥: Originally posted by zylÓêÌï at 2015-05-14 16:22:47
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liu-biao

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TOTAL ELASTIC MODULI (kBar)
Direction    XX          YY          ZZ          XY          YZ          ZX
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XX        2268.4733    543.4379     -2.2857      0.0127     -0.1186      0.0424
YY         543.4379   2268.7992     -1.5023     -0.0264      0.1050     -0.0129
ZZ          -2.2857     -1.5023     -0.2759      0.1262     -0.8076      0.0713
XY           0.0127     -0.0264      0.1262    861.8045     -0.0104      0.0053
YZ          -0.1186      0.1050     -0.8076     -0.0104    -10.4297     -0.0062
ZX           0.0424     -0.0129      0.0713      0.0053     -0.0062     -0.7871
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