±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3015  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

tt-0-8

Òø³æ (СÓÐÃûÆø)

[½»Á÷] BRIONS problemes:POTIM should be increased ÒÑÓÐ2È˲ÎÓë

ÔÚÔËÐнá¹ûÖгöÏÖÉÏÊöÌáʾÊÇʲôԭÒòÒýÆðµÄ?
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tt-0-8

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by uuv2010 at 2011-07-15 12:53:08:
¿´ÓÅ»¯µÄ½á¹¹ÊÇ·ñºÏÀí¡£Èç¹ûÃ÷ÏÔ²»ºÏÀíµÄ»°£¬¾Í°´ÕÕËüµÄÌáʾÖð²½Ôö¼ÓPOTIMÊÔÒ»ÊÔ

ºÃµÄ£¬Ð»Ð»£¡
¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
8Â¥2011-07-15 15:36:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

tt-0-8

Òø³æ (СÓÐÃûÆø)

INCAR£º
ENCUT  = 400
ISTART = 0; ICHARG = 2;
ISMEAR = 1;
GGA=91;
SIGMA = 0.2;
NSW = 80;
IBRION = 1; ADDGRID=.TRUE.
ISIF = 2;
POTIM = 0.2;
EDIFF = 1E-4; EDIFFG = -1E-2;
LWAVE=.FALSE.
LCHARG=.FALSE.
LREAL = Auto
PREC = Accurate
POSCAR£º
1.00000000
      0.000000000000000       1.807350000000000      -1.807350000000000
       0.000000000000000       1.807350000000000       1.807350000000000
      29.458800000000000       0.000000000000000       0.000000000000000
   9
Direct
     0.0000000000000000   0.0000000000000000  -0.0000000000000001
0.0000000000000000   0.0000000000000000   0.1227035724469427
  0.0000000000000000   0.0000000000000000   0.2454071448938856
  0.0000000000000000   0.0000000000000000   0.3681107173408285
  0.0000000000000000   0.0000000000000000   0.4908142897877713
   0.5000000000000000   0.4999999999999998   0.0613517862234713
   0.5000000000000000   0.4999999999999998   0.1840553586704141
  0.5000000000000000   0.4999999999999998   0.3067589311173570
  0.5000000000000000   0.4999999999999998   0.4294625035642999
¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
2Â¥2011-07-14 21:23:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

uuv2010

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

ÓÅÐã°æÖ÷

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
zzy870720z(½ð±Ò+2): ллָ½Ì 2011-07-15 08:14:47
½«POTIM°´ÕÕÌáʾ¼Ó´óΪ£º
POTIM = 0.5;
»òÕßÖ±½Ó×¢Ê͵ô¾Í¿ÉÒÔ¡£

[ Last edited by uuv2010 on 2011-7-14 at 21:36 ]
3Â¥2011-07-14 21:32:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tt-0-8

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by uuv2010 at 2011-07-14 21:32:43:
½«POTIM°´ÕÕÌáʾ¼Ó´óΪ£º
POTIM = 0.5;
»òÕßÖ±½Ó×¢Ê͵ô¾Í¿ÉÒÔ¡£

[ Last edited by uuv2010 on 2011-7-14 at 21:36 ]

¸Äµ½0.5»¹ÊÇÒ»ÑùµÄÌáʾ
¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
4Â¥2011-07-14 21:40:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »ªÄÏÀí¹¤0703»¯Ñ§£¬×Ü·Ö336Çóµ÷¼Á +10 ÊÖ»úÓû§ 2026-04-03 11/550 2026-04-06 22:20 by michael2011
[¿¼ÑÐ] 284Çóµ÷¼Á +8 èó@@ 2026-04-06 8/400 2026-04-06 20:22 by hangsimei
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ²ÄÁÏÓ뻯¹¤085600£¬Çóµ÷¼Á +27 ³ÔµÄ²»ÉÙ 2026-04-02 27/1350 2026-04-06 15:19 by 495374996
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +7 ´ó²öС×Ó 2026-04-01 8/400 2026-04-05 21:19 by ѧԱ8dgXkO
[¿¼ÑÐ] 0832ʳƷ¿ÆÑ§Ó빤³Ìѧ˶282µ÷¼Á +6 ÓãÔÚË®ÖÐÓÎa 2026-04-02 9/450 2026-04-05 11:45 by flysky1234
[¿¼ÑÐ] 270Çóµ÷¼Á +9 С½Üpp 2026-03-31 11/550 2026-04-05 11:02 by ·çÓêÎÞÇç
[¿¼ÑÐ] ÄÐÉú£¬Ò»Ö¾Ô¸»¦9ÉúÎïѧ071000£¬³õÊÔ308Çóµ÷¼Á +3 Áõīī 2026-04-04 3/150 2026-04-05 08:26 by barlinike
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤306·ÖÕÒµ÷¼Á +12 ²×º£ÇáÖÛe 2026-04-03 13/650 2026-04-04 23:45 by lqwchd
[¿¼ÑÐ] 296²ÄÁÏר˶Çóµ÷¼Á +21 202451007219 2026-04-02 22/1100 2026-04-04 21:48 by hemengdong
[¿¼ÑÐ] ÇóÉúÎïѧµ÷¼Á +14 15172915737 2026-04-01 14/700 2026-04-04 20:13 by babysonlkd
[¿¼ÑÐ] Çóµ÷¼Á +3 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-04 3/150 2026-04-04 12:19 by Éá¶øºóµÃ
[¿¼ÑÐ] һ־Ը˫·Ç085502£¬267·Ö£¬¹ýËļ¶Çóµ÷¼Á +3 ÔÙæҲҪ³Ô·¹°¡ 2026-04-03 3/150 2026-04-04 05:03 by gswylq
[¿¼ÑÐ] 285Çóµ÷¼Á +5 AZMK 2026-04-03 8/400 2026-04-03 18:17 by AZMK
[˶²©¼ÒÔ°] ÇóÀÏʦÊÕÁô +9 lllq123 2026-04-03 9/450 2026-04-03 13:48 by ºôÎü¶¼ÊǼõ·Ê
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Àí¹¤´óѧ£¬080500ѧ˶£¬317·Ö£¬Çóµ÷¼Á +13 s1145 2026-03-31 15/750 2026-04-03 11:44 by msi123
[»ù½ðÉêÇë] ÇëÎʹ²Í¬Í¨Ñ¶ºÍ¹²Í¬Ò»×÷µÄÈϿɶÈÎÊÌâ 10+4 psa1234 2026-04-01 10/500 2026-04-03 11:08 by Kittylucky
[¿¼ÑÐ] ר˶ 351 086100 Ò²ÊÇ¿¼µÄ²Ä¿Æ»ù ±¾¿ÆÒ²ÊDzÄÁÏ +8 202451007219 2026-04-02 8/400 2026-04-03 09:50 by À¶ÔÆË¼Óê
[¿¼ÑÐ] »¯Ñ§070300-×Ü·Ö378-Çóµ÷¼Á +5 ŲÒÎ×ÓµÄÅÝÅÝÌÇ 2026-04-02 5/250 2026-04-02 22:20 by ZXlzxl0425
[¿¼ÑÐ] 271Çóµ÷¼Á +15 ÀÕ²¼ÀÊ@ 2026-03-31 20/1000 2026-04-02 11:24 by Sammy2
[¿¼ÑÐ] ÍÁľ304Çóµ÷¼Á +5 ¶¥¼¶²Á²Á 2026-03-31 5/250 2026-04-01 08:15 by fdcxdystjk£¤
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û