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¸÷λǰ±²£¬ÎÒÔÚÓÃVASP×ö×ÔÐý¹ìµÀñîºÏʱ£¬Ìáʾ´íÎó£ºError reading item 'MAGMOM' from file INCAR. Error code was IERR=0 ... . Found N= 124 data. ÎÒµÄINCARÈçÏ£º SYSTEM=La2CoMnO6 ENCUT=550 ISTART=1 ICHARG=11 ISMEAR=-5 PREC=low ISPIN=2 #IBRION=2 #POTIM=0.2 #ISIF=3 NELM=300 #NSW=200 LORBIT=11 LDAU=.TRUE. LDAUL=-1 2 2 -1 LDAUU=0.5 5 5 0.5 LDAUJ=0 1 1 0 #LAECHG=.TRUE. RWIGS=0.820 1.323 1.302 1.535 LSORBIT=.TRUE. SAXIS=0 0 1 NBANDS=784 #LMAXMIX=1 4 4 1 MAGMOM=0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ³õ´ÎËãÕâ¸ö£¬Çë¸÷λ´Í½Ì¡£Ð»Ð»¡£ |
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jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
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ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- É¢½ð: 4367
- ºì»¨: 103
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
- ×¢²á: 2008-08-08
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
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identation: ½ð±Ò+2, лл½»Á÷ 2013-11-23 10:20:26
identation: ½ð±Ò+2, лл½»Á÷ 2013-11-23 10:20:26
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MAGMOM Êǽo initial moment ÓжàÉÙÔ×Ó¾ÍÒª½o¶àÉÙ”µ×Ö µ«ß@‚€…¢”µÊÇÓÐéL¶ÈÏÞÖÆ ËùÒÔÔ×ÓÌ«¶à~ MAGMOM Œ‘µÃÌ«éLµÄÔ’ ¾Í•þ³ö†–î} ×†ÎµÄ½â›QÖ®µÀ¾ÍÊÇœpÉÙ”µ×ֵijö¬F ±È·½ÄãÓÐÒ»°ÙîwÔ×Ó Ã¿‚€ initial moment ¶¼ÊÇ 0 µÄÔ’ ÄǾ͌‘³É MAGMOM = 100*0 ß@˜Ó¾Í¿ÉÒÔÓÐ 100 ‚€ 0 ÁË |
4Â¥2013-11-21 06:17:49
sxjsn1
½ð³æ (СÓÐÃûÆø)
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- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 1108
- É¢½ð: 165
- ºì»¨: 4
- Ìû×Ó: 238
- ÔÚÏß: 101Сʱ
- ³æºÅ: 941839
- ×¢²á: 2010-01-13
- ÐÔ±ð: GG
- רҵ: ½ðÊô·Ç¾§Ì¬¡¢×¼¾§ºÍÄÉÃ×¾§
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identation: ½ð±Ò+2, лл½»Á÷ 2013-11-23 10:21:30
identation: ½ð±Ò+2, лл½»Á÷ 2013-11-23 10:21:30
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ÄãÕâÓеãÂÒ¡£¡£¡£ ÏÈ×ÔÇ¢¼ÆËãµÃµ½¾§¸ñ½á¹¹£¨µÚÒ»´Î¼ÆË㣩 È»ºóʹÓÃÓÅ»¯ºóµÄPOSCAR£¬ÐµÄINCAR,KPONTSºÍPOTCARÖØÐ¼ÆË㣨µÚ¶þ´Î¼ÆË㣩¡£ ÕâʱINCARÖÐLSORBIT=.T£¨¿ª×ÔÐý¼«»¯£©£¬ ´ËʱµÄ´Å¾Ø£¬Ã¿Èý¸öÊý¾ÝΪһ¸öÔ×ÓÈý¸öÖá·½ÏòµÄ´Å¾Ø·ÖÁ¿¡£ ±ÈÈ磬MAGMOM=0 0 5£¬±íʾһ¸öÔ×Óx·½Ïò´Å¾Ø0£¬y·½Ïò´Å¾Ø0£¬z·½Ïò´Å¾Ø5¡£ ÉèÖúú󣬽øÐмÆË㣬µÃµ½CHAGCAR. È»ºó£¬ÄãÔÙÓÃÕâ¸öCHAGCAR¼ÆËãbandºÍDOS¡£ ¿´ÄãÖ÷Â¥µÄINCAR£¬ICHARG=11,ÕâÖÖÇé¿öÏÂÊǵ÷ÓÃÒÑÓеÄCHAGCARÎļþ¡£ÄãÈç¹ûÏë²úÉúеÄCHAGCARÎļþ£¬Õâ¸ö²ÎÊýÐèɾµô¡£ |

13Â¥2013-11-21 19:45:57
valenhou001
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- 1STÇ¿Ìû: 13
- Ó¦Öú: 241 (´óѧÉú)
- ½ð±Ò: 25701.7
- É¢½ð: 602
- ºì»¨: 166
- Ìû×Ó: 3782
- ÔÚÏß: 873.8Сʱ
- ³æºÅ: 1007127
- ×¢²á: 2010-04-27
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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identation: ½ð±Ò+2, лл½»Á÷ 2013-11-23 10:20:35
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identation: ½ð±Ò+2, лл½»Á÷ 2013-11-23 10:20:35
| MAGMOMÉèÖÃʱ£¬ÒªÐøÐеϰ£¬Óà \·ûºÅ£¨·´Ð±¸Ü·ûºÅ£©¡£ |
5Â¥2013-11-21 08:00:45
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- É¢½ð: 4367
- ºì»¨: 103
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
- ×¢²á: 2008-08-08
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
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fzx2008: ½ð±Ò+3, ллָµ¼ 2013-11-23 17:01:50
anewtry: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú, ÕæµÄºÜ¸Ðл¡£ 2013-12-02 10:10:04
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fzx2008: ½ð±Ò+3, ллָµ¼ 2013-11-23 17:01:50
anewtry: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú, ÕæµÄºÜ¸Ðл¡£ 2013-12-02 10:10:04
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Ô×Ó”µÁ¿ 47+8+8+6=79 MAGMOM=47*0 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 16*0 ß@˜ÓµÄÔOÖÃÊÇåeÕ`µÄ Òòžéé_†¢ÁË spin-orbit calculation "ÿ‚€"Ô× MOMENT ¶¼ÓÐÈý‚€·½Ïò ËùÒÔÕý´_Œ‘·¨ÊÇ MAGMOM=47*0 47*0 47*0 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 16*0 16*0 16*0 »ò MAGMOM=141*0 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 48*0 MAGMOM ß@Ðаüî^°üβ¿‚¹²×î¶à¾ÍÊÇ 255 ‚€×ÖÔª ÄãÓÓQÐзûÌ– " \ " Ò²ÊÇ›]ÓÐ¾ÈµÄ Èç¹ûÄãÐèÒª³¬ß^ ¾ÍÕæµÄÖ»ÄÜÖØÐ¾ŽÝ‹ VASPÁË |
22Â¥2013-11-23 15:46:11
zuocuiping
ľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 14 (СѧÉú)
- ½ð±Ò: 4898.9
- É¢½ð: 966
- ºì»¨: 60
- Ìû×Ó: 4025
- ÔÚÏß: 1597.4Сʱ
- ³æºÅ: 890422
- ×¢²á: 2009-11-01
- ÐÔ±ð: GG
- רҵ: °ëµ¼Ìå¹âµç×ÓÆ÷¼þ
2Â¥2013-11-20 21:08:24
anewtry
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1152.5
- É¢½ð: 3
- Ìû×Ó: 155
- ÔÚÏß: 104.8Сʱ
- ³æºÅ: 2072989
- ×¢²á: 2012-10-19
- רҵ: ÎÞ»ú²ÄÁÏ»¯Ñ§
3Â¥2013-11-20 21:11:24
anewtry
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1152.5
- É¢½ð: 3
- Ìû×Ó: 155
- ÔÚÏß: 104.8Сʱ
- ³æºÅ: 2072989
- ×¢²á: 2012-10-19
- רҵ: ÎÞ»ú²ÄÁÏ»¯Ñ§
|
ÎÒ°´ÕÕÄúµÄÌáʾ¸ÄÁËÏÂINCAR£ºSYSTEM=La2CoMnO6 ENCUT=550 ISTART=1 ICHARG=11 ISMEAR=-5 PREC=low ISPIN=2 #IBRION=2 #POTIM=0.2 #ISIF=3 NELM=300 #NSW=200 LORBIT=11 LDAU=.TRUE. LDAUL=-1 2 2 -1 LDAUU=0.5 5 5 0.5 LDAUJ=0 1 1 0 #LAECHG=.TRUE. RWIGS=0.820 1.323 1.302 1.535 LSORBIT=.TRUE. SAXIS=0 0 1 NBANDS=784 #LMAXMIX=1 4 4 1 MAGMOM=47*0 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 16*0 µ«ÊÇ»¹ÊÇÌáʾ´íÎó£ºError reading item 'MAGMOM' from file INCAR. Error code was IERR=0 ... . Found N= 111 data. ¶øÇÒÕýºÃдÍêÒ»ÐУ¬²»Óû»ÐС£ |
6Â¥2013-11-21 09:05:40
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- É¢½ð: 4367
- ºì»¨: 103
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
- ×¢²á: 2008-08-08
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
7Â¥2013-11-21 15:20:24
anewtry
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1152.5
- É¢½ð: 3
- Ìû×Ó: 155
- ÔÚÏß: 104.8Сʱ
- ³æºÅ: 2072989
- ×¢²á: 2012-10-19
- רҵ: ÎÞ»ú²ÄÁÏ»¯Ñ§
8Â¥2013-11-21 15:47:01
sxjsn1
½ð³æ (СÓÐÃûÆø)
veni vedi veci
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 1108
- É¢½ð: 165
- ºì»¨: 4
- Ìû×Ó: 238
- ÔÚÏß: 101Сʱ
- ³æºÅ: 941839
- ×¢²á: 2010-01-13
- ÐÔ±ð: GG
- רҵ: ½ðÊô·Ç¾§Ì¬¡¢×¼¾§ºÍÄÉÃ×¾§

9Â¥2013-11-21 16:26:28
anewtry
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1152.5
- É¢½ð: 3
- Ìû×Ó: 155
- ÔÚÏß: 104.8Сʱ
- ³æºÅ: 2072989
- ×¢²á: 2012-10-19
- רҵ: ÎÞ»ú²ÄÁÏ»¯Ñ§
|
Ŷ£¬ÎÒ֮ǰ×ÔǢʱֱ½ÓÉèÖõÄISPIN=2´Å¾Ø£¬´Å¾ØÉèÖÃÊÇMAGMOM= 48*0.5 8*5 8*5 16*0.5¡£ÄúÄÜ˵˵ÓÃVASP×ö×ÔÐý¹ìµÀñîºÏ¾ßÌåµÄ²½ÖèÂð£¿ÎÒ¿´ËµÃ÷ÊÖ²á×öµÄ£¬ÏÈÔÚ×ÔÐýÇé¿öÏÂÓÅ»¯½á¹¹£¬È»ºó½øÐÐ×ÔÇ¢¼ÆË㣬µÃµ½CHGCARºÍWAVECAR£¬È»ºó¼ÓÈëLSORBIT=.TRUE. SAXIS=0 0 1 NBANDS=784 MAGMOM=47*0 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 16*0 ÕâЩÏ½øÐзÇ×ÔÇ¢µÄ¼ÆËã¡£²»ÖªµÀÕâÑù¶Ô²»¶Ô£¿ |
10Â¥2013-11-21 17:08:54














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