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fzuer

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9Â¥: Originally posted by chuanghua304 at 2014-01-01 10:26:17
ÎÒ¼ÆËãÉù×Ó¸úÄã³öÏÖÁËÏàͬµÄÎÊÌ⣬ÕÒÁ˰ëÌìûÓÐÕÒµ½½â¾öµÄ·½·¨¡£×îºóÎÒÏëµ½ÖØÐ±àÒëÔ´³ÌÐò¡£°ÑNMAX_DEGÔö´óµ½ËüÌáʾµÄÄǸöÖµ¡£¾ßÌå×ö·¨£ºÕÒµ½ÉèÖÃNMAX_DEGµÄÎļþ¡£ÔÚvaspÔ´³ÌÐòÏÂÖ´ÐУºgrep 'NMAX_DEG' * Ó¦¸Ã³öÏÖ ...

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11Â¥2014-01-01 12:57:49
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chuanghua304

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12Â¥2014-01-01 15:47:14
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Î÷ɽһ

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5Â¥: Originally posted by zhaidong1989 at 2013-11-05 15:07:57
ÄãºÃÂ¥Ö÷£¬ÎÒÔÚËãÁ¢·½¾§ÌåµÄʱºòÒ²³öÏÖÁËͬÑùµÄÎÊÌ⣬¶øÇÒËãµÄ¹ý³ÌÖзþÎñÆ÷Ìáʾ³öÏÖ´íÎó internal error in SETUP_DEG_CLUSTERS: NB_TOT exceeds NMAX_DEG ²»ÖªµÀÂ¥Ö÷ÓÐûÓÐÓöµ½¹ý£¿

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13Â¥2014-02-15 20:27:52
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Î÷ɽһ

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6Â¥: Originally posted by yufeidamo at 2013-12-28 15:03:26
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14Â¥2014-02-15 20:28:06
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Î÷ɽһ

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10Â¥: Originally posted by fzuer at 2014-01-01 12:56:24
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internal error in SETUP_DEG_CLUSTERS: NB_TOT exceeds NMAX_DEG
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15Â¥2014-02-15 20:28:18
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sissiya

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
10Â¥: Originally posted by fzuer at 2014-01-01 12:56:24
Ææ¹Ö£¬ÎÒÓÃÀý×ÓÖеÄNaCl²âÊÔÁËÏ£¬Ò²ÊÇÓöµ½Õâ¸ö
internal error in SETUP_DEG_CLUSTERS: NB_TOT exceeds NMAX_DEG
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16Â¥2014-11-22 17:35:34
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vasp001

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
16Â¥: Originally posted by sissiya at 2014-11-22 17:35:34
ÎÒÓöµ½¸úÄãÒ»ÑùµÄÎÊÌâ,ÇëÎÊ×îºóÔõô½â¾öµÄ...

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?
Ò»¶¨Òª¾«Í¨MaterialsStudios,VASP.
17Â¥2015-05-31 01:57:11
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vasp001

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
15Â¥: Originally posted by Î÷ɽһ at 2014-02-15 20:28:18
ÇëÎÊÕâ¸öÎÊÌâÄã½â¾öÁËÂ𣬼±Çó...

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?
Ò»¶¨Òª¾«Í¨MaterialsStudios,VASP.
18Â¥2015-05-31 01:57:20
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vasp001

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
12Â¥: Originally posted by chuanghua304 at 2014-01-01 15:47:14
ÖØÐ±àÒëºÜ¿ìµÄ°¡£¬Ê®¼¸·ÖÖÓ£¬»¹Òª¸Ä¶«Î÷ÂNMAX_DEGÔö´ó

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?
Ò»¶¨Òª¾«Í¨MaterialsStudios,VASP.
19Â¥2015-05-31 01:57:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

vasp001

½ð³æ (ÕýʽдÊÖ)

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?
Ò»¶¨Òª¾«Í¨MaterialsStudios,VASP.
20Â¥2015-05-31 01:58:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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[¿¼ÑÐ] 285Çóµ÷¼Á +8 AZMK 2026-04-04 11/550 2026-04-06 13:56 by BruceLiu320
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