| ²é¿´: 2505 | »Ø¸´: 15 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
bluegirlllͳæ (СÓÐÃûÆø)
|
[½»Á÷]
¡¾ÇóÖú¡¿WIEN2k¼ÆËãUO2 ÒÑÓÐ9È˲ÎÓë
|
||
|
WIEN2k¼ÆËãUO2 ÎÒÓÃWIEN2k¼ÆËãUO2£¬¾ÍÏë°ÑÌå»ý¸ÄС¼ÆË㣬¿ÉÊǼÆËãµ½¾§¸ñ³£ÊýΪ4.200000059981ʱ£¬×öÍê×ÔÇ¢»á³öÏÖlapw2´íÎóµÄ½á¹û£¬Ôõô°ì£¿ [ Last edited by yjcmwgk on 2010-6-28 at 21:39 ] |
» ²ÂÄãϲ»¶
267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ£¬080502£¬354·ÖÇóµ÷¼Á
ÒѾÓÐ3È˻ظ´
Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
Ò»Ö¾Ô¸ÎäÀí²ÄÁÏ305·ÖÇóµ÷¼Á
ÒѾÓÐ6È˻ظ´
²ÄÁÏר˶ӢһÊý¶þ306
ÒѾÓÐ3È˻ظ´
085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö
ÒѾÓÐ7È˻ظ´
311Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
26µ÷¼Á/²ÄÁÏ/Ó¢Ò»Êý¶þ/×Ü·Ö289/ÒѹýAÇøÏß
ÒѾÓÐ7È˻ظ´
295Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
354Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¡¾ÇóÖú¡¿WIEN2K¼ÆË㿼ÂÇspinµÄFccµÄNiµÄDOSͼÎÊÌâ¡£
ÒѾÓÐ9È˻ظ´
wien2kÄܼÆËãÌØ¶¨²ãÊýµÄµç×ÓÂð£¿
ÒѾÓÐ12È˻ظ´
WIEN2K°²×°¹ý³Ìδ³ö´í£¬¼ÆËã¹ý³ÌLapw2³ö´í£¡
ÒѾÓÐ9È˻ظ´
ÓÃwien2k¼ÆËã·´Ìú´ÅÏêϸ²½Ö裬¾ÙÀý˵Ã÷£¡
ÒѾÓÐ12È˻ظ´
ÈçºÎÓÃwien2k¼ÆËã´ÅÐÔÎïÖʵĽ»»»»ý·Ö
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿wien2k¼ÆËãCoSb3ÄÜ´øÎÊÌâ,ºÍÎÄÏ×½á¹ûÏà²î´ó,Çó¿ÉÄܵÄÔÒò
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿ÃüÁîÐгõʼ»¯wien2k¼ÆËã
ÒѾÓÐ4È˻ظ´
bluegirlll
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 105.9
- É¢½ð: 28
- Ìû×Ó: 57
- ÔÚÏß: 20.6Сʱ
- ³æºÅ: 1046082
- ×¢²á: 2010-06-23
|
³õʼ»¯¶¼×öºÃÁË£¬¼ÆËã½á¹ûÏÔʾ LAPW0 END LAPW1 END L2main - QTL-B Error > stop error dstart.def dstart.error kgen.def lapw0.def lapw0.error lapw1.def lapw1.error lapw2.def lapw2.error dstart.defÎļþ£º 6,'UO23.outputd','unknown','formatted',0 13,'UO23.in0_std','unknown', 'formatted',0 14,'UO23.in0','old', 'formatted',0 15,'UO23.in2c', 'old', 'formatted',0 17,'UO23.in1c', 'old', 'formatted',0 16,'UO23.test', 'unknown','formatted',0 20,'UO23.struct', 'old', 'formatted',0 81,'UO23.rsp', 'old', 'formatted',0 51,'UO23.clmsum', 'unknown','formatted',0 dstart.error Îļþ£ºÃ»ÓÐÄÚÈÝ lapw0.def ÎļþûÓÐÄÚÈÝ lapw0.error£ºÎļþûÓÐÄÚÈÝ lapw1.def Îļþ£º 4,'UO23.klist', 'unknown','formatted',0 5,'UO23.in1c', 'old', 'formatted',0 6,'UO23.output1','unknown','formatted',0 10,'./UO23.vector', 'unknown','unformatted',9000 11,'UO23.energy', 'unknown','formatted',0 18,'UO23.vsp', 'old', 'formatted',0 19,'UO23.vns', 'unknown','formatted',0 20,'UO23.struct', 'old', 'formatted',0 21,'UO23.scf1', 'unknown','formatted',0 55,'UO23.vec', 'unknown','formatted',0 71,'UO23.nsh', 'unknown','formatted',0 200,'./UO23.storeHinv', 'replace','unformatted',9000 lapw1.error Îļþ£ºÃ»ÓÐÄÚÈÝ lapw2.def Îļþ 2,'UO23.nsh', 'unknown','formatted',0 3,'UO23.in1c', 'unknown','formatted',0 4,'UO23.inso', 'unknown','formatted',0 5,'UO23.in2c', 'old', 'formatted',0 6,'UO23.output2','unknown','formatted',0 7,'UO23.vorb','unknown','formatted',0 8,'UO23.clmval','unknown','formatted',0 10,'./UO23.vector', 'unknown','unformatted',9000 11,'UO23.weight', 'unknown','formatted',0 13,'UO23.recprlist', 'unknown','unformatted',9000 14,'UO23.kgen', 'unknown','formatted',0 15,'UO23.tmp', 'unknown','unformatted',0 16,'UO23.qtl', 'unknown','formatted',0 17,'UO23.weightaver','unknown','formatted',0 18,'UO23.vsp', 'old', 'formatted',0 19,'UO23.vns', 'unknown','formatted',0 20,'UO23.struct', 'old', 'formatted',0 21,'UO23.scf2', 'unknown','formatted',0 22,'UO23.rotlm', 'unknown', 'formatted',0 23,'UO23.radwf', 'unknown', 'formatted',0 24,'UO23.almblm', 'unknown', 'formatted',0 26,'UO23.weigh', 'unknown','unformatted',0 27,'UO23.weighdn', 'unknown','unformatted',0 29,'UO23.energydn','unknown','formatted',0 30,'UO23.energy', 'unknown','formatted',0 lapw2.error Îļþ£º 'l2main' - QTL-B.GT.15., Ghostbands, check scf files ¾ÍÉÏÊöÕâЩ£¬ÎÒ²»ÖªµÀÊÇÔõôÁË£¬¹À¼ÆÊǾ§¸ñ³£Êý̫СÁË£¬µ¼Ö½ṹ²»ºÏÀí¡£ »¹ÐèÒªÆäËûÎļþÂ𣿠UO2.struct F LATTICE,NONEQUIV.ATOMS: 2216_F-43m MODE OF CALC=RELA unit=ang 7.936853 7.936853 7.936853 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 U NPT= 781 R0=0.00000500 RMT= 2.2600 Z: 92.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 2 O NPT= 781 R0=0.00010000 RMT= 1.1200 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 24 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 2 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 3 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 4 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 5 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 6 "UO23.struct" 113L, 2510C |
3Â¥2010-06-29 10:27:36
congmingbing
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 2089.9
- É¢½ð: 106
- Ìû×Ó: 333
- ÔÚÏß: 412.3Сʱ
- ³æºÅ: 446335
- ×¢²á: 2007-10-29
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gavinliu7390(½ð±Ò+1):ллÌáʾ£¡ 2010-06-29 15:40:54
gavinliu7390(½ð±Ò+1):ллÌáʾ£¡ 2010-06-29 15:41:41
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gavinliu7390(½ð±Ò+1):ллÌáʾ£¡ 2010-06-29 15:40:54
gavinliu7390(½ð±Ò+1):ллÌáʾ£¡ 2010-06-29 15:41:41
| ×ÔÇ¡ÊÕÁ²ÁËûÓУ¿Äã¿´Ò»ÏÂerrorÎļþÖÐÊÇʲôÑùµÄÌáʾ´íÎ󣬲»È»±ðÈËû°ì·¨°ïÄã¡£ |
2Â¥2010-06-29 09:03:43
congmingbing
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 2089.9
- É¢½ð: 106
- Ìû×Ó: 333
- ÔÚÏß: 412.3Сʱ
- ³æºÅ: 446335
- ×¢²á: 2007-10-29
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gavinliu7390(½ð±Ò+2):лл½»Á÷£¡ 2010-06-30 17:55:21
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gavinliu7390(½ð±Ò+2):лл½»Á÷£¡ 2010-06-30 17:55:21
|
ÔÚwien2kµÄÖ÷Ò³ÉÏÓÐFAQ°å¿é£¬Õë¶ÔQTL-BµÄ´íÎóÓÐһЩ½â¾ö°ì·¨£¬¿ÉÒԲο¼Ò»Ï¡£ http://www.wien2k.at/reg_user/faq/qtlb.html |
4Â¥2010-06-30 15:22:34
zxzj05
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ¹ó±ö: 1.242
- ½ð±Ò: 5912.5
- ºì»¨: 2
- Ìû×Ó: 1528
- ÔÚÏß: 144.5Сʱ
- ³æºÅ: 406147
- ×¢²á: 2007-06-18
- ÐÔ±ð: GG
- רҵ: ½ðÊô¹¦ÄܲÄÁÏ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
¡ï
zzy870720z(½ð±Ò+1):лл½»Á÷ 2010-07-01 08:07:18
zzy870720z(½ð±Ò+1):лл½»Á÷ 2010-07-01 08:07:18
|
¿´Ñ»·Á˼¸´Î£¬ Èç¹ûÊǵÚÒ»´Î¾Í³ö´í£¬¾ÍÓеãÂé·³ÁË ¿ÉÄÜÊÇÌåϵ¼ÆËãÁ¿Ì«´ó |

5Â¥2010-06-30 23:23:29













»Ø¸´´ËÂ¥