²é¿´: 976  |  »Ø¸´: 7
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

Y/XT

гæ (СÓÐÃûÆø)

[ÇóÖú] ÇóÖúÓйØKµãÃܶÈÑ¡ÔñµÄÎÊÌâ

ÇëÎÊһϴó¼ÒÓÐûÓÐÔÚ×ökµãÃܶÈÑ¡Ôñʱ³öÏÖÄÜÁ¿²»±äµÄÇé¿ö¡£Ð¡µÜÓÃÈçϵÄINCAR²ÎÊý½øÐÐkµãÃܶȵÄÑ¡Ôñ£¬·¢ÏÖkµãÃܶȵÄÑ¡Ôñ´Ó1*1*1µ½9*9*9£¬×îºóµÃµ½ÓÅ»¯ºÃµÄTOTENʼÖÕΪһ¸ö²»±äÖµ¡£Ð»Ð»´ó¼Ò¡£

System=LiMn2O4
ISTART=0       job: 0-new  1-cont   2-samecut
ICHARG=2      charge:1-file 2-atom 10-const
ENCUT=450
PREC=Accurate     medium,high,low
ISMEAR=0
SIGMA=0.2
ISPIN=2

GGA=PE
ISIF=2
IBRION=-1
NSW=0


ALGO=Fast
LREAL=Auto

LWAVE=.F
LCHARG=.F
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Y/XT

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
7Â¥: Originally posted by rll at 2018-04-27 09:39:36
ÇëÎÊÊÇÔõô½â¾öµÄ°¡£¿Ð»Ð»£¡
...

ÎÒµÄÊÇÎļþÃû´íÁË  vaspûÓжÁKPOINTSÎļþ

·¢×ÔСľ³æAndroid¿Í»§¶Ë
8Â¥2018-04-27 10:26:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

Ðùԯʫ¿Â

½ð³æ (СÓÐÃûÆø)

5Â¥2018-04-26 21:04:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Y/XT

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
5Â¥: Originally posted by Ðùԯʫ¿Â at 2018-04-26 21:04:41
±ä»»ENCUT ÊÔÒ»ÏÂ

ÄãºÃ ллÄãµÄ°ïÖú ÎÊÌâÒѾ­½â¾öÁË

·¢×ÔСľ³æAndroid¿Í»§¶Ë
6Â¥2018-04-26 21:24:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

rll

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by Y/XT at 2018-04-26 21:24:06
ÄãºÃ ллÄãµÄ°ïÖú ÎÊÌâÒѾ­½â¾öÁË
...

ÇëÎÊÊÇÔõô½â¾öµÄ°¡£¿Ð»Ð»£¡

·¢×ÔСľ³æAndroid¿Í»§¶Ë
Öª×ã³£ÀÖ£¬³Ô¿÷ÊǸ££¡
7Â¥2018-04-27 09:39:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 324Çóµ÷¼Á +5 luckyѽѽѽѼ 2026-03-20 5/250 2026-03-20 22:30 by ´ÙÌì³É
[¿¼ÑÐ] 287Çóµ÷¼Á +7 ³¿»èÏßÓëÐǺ£ 2026-03-19 8/400 2026-03-20 22:19 by JourneyLucky
[¿¼ÑÐ] 290Çóµ÷¼Á +7 ^O^Ø¿ 2026-03-19 7/350 2026-03-20 21:43 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏѧ˶297ÒѹýËÄÁù¼¶Çóµ÷¼ÁÍÆ¼ö +11 adaie 2026-03-19 11/550 2026-03-20 21:30 by laoshidan
[¿¼ÑÐ] Çóµ÷¼Á +5 Mqqqqqq 2026-03-19 5/250 2026-03-20 20:46 by zhukairuo
[¿¼ÑÐ] 295¸´ÊÔµ÷¼Á +8 ¼òľChuFront 2026-03-19 8/400 2026-03-20 20:44 by zhukairuo
[¿¼ÑÐ] 0817 »¯Ñ§¹¤³Ì 299·ÖÇóµ÷¼Á ÓпÆÑо­Àú ÓжþÇøÎÄÕ +22 rare12345 2026-03-18 22/1100 2026-03-20 20:39 by zhukairuo
[¿¼ÑÐ] 295²ÄÁÏÇóµ÷¼Á£¬Ò»Ö¾Ô¸Î人Àí¹¤085601ר˶ +5 Charlieyq 2026-03-19 5/250 2026-03-20 20:35 by JourneyLucky
[¿¼ÑÐ] 319Çóµ÷¼Á +3 СÁ¦Æøçæçæ 2026-03-20 3/150 2026-03-20 19:47 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +3 eation27 2026-03-20 3/150 2026-03-20 19:32 by JourneyLucky
[¿¼ÑÐ] »·¾³¹¤³Ìµ÷¼Á +9 ´ó¿Édigkids 2026-03-16 9/450 2026-03-20 17:38 by ×íÔÚ·çÀï
[¿¼ÑÐ] 0856µ÷¼Á£¬ÊÇѧУ¾ÍÈ¥ +8 sllhht 2026-03-19 9/450 2026-03-20 14:25 by ÎÞи¿É»÷111
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á +5 1ËïÎò¿Õ 2026-03-17 6/300 2026-03-19 23:46 by zcl123
[¿¼ÑÐ] Áº³ÉΰÀÏʦ¿ÎÌâ×é»¶Ó­ÄãµÄ¼ÓÈë +9 һѼѼӴ 2026-03-14 11/550 2026-03-19 17:22 by £¡±¾°µÒ»´Î£¡
[¿¼ÑÐ] 085601ר˶£¬×Ü·Ö342Çóµ÷¼Á£¬µØÇø²»ÏÞ +5 share_joy 2026-03-16 5/250 2026-03-18 14:48 by haxia
[¿¼ÑÐ] ²ÄÁÏר˶306Ó¢Ò»Êý¶þ +10 z1z2z3879 2026-03-16 13/650 2026-03-18 14:20 by 007_lilei
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +3 ÄÝÄÝninicgb 2026-03-17 3/150 2026-03-18 10:29 by macy2011
[¿¼ÑÐ] 268Çóµ÷¼Á +8 Ò»¶¨ÓÐѧÉÏ- 2026-03-14 9/450 2026-03-17 17:47 by laoshidan
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 070305Çóµ÷¼Á +3 mlpqaz03 2026-03-14 4/200 2026-03-15 11:04 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û