Znn3bq.jpeg
²é¿´: 377  |  »Ø¸´: 4
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

xli6

гæ (³õÈëÎÄ̳)

[½»Á÷] ¡¾ÇóÖú¡¿how to calculate system energy?

Guys, when I calculate a 2-D system energy, I just use the following options in siesta fdf file, but after running, the structure has been changed, do you know why? how can I fix it. when I set the lattice vector I make it larger in one direction(y-direction) since I want to leave some vacuum space in that direction in order to avoid the interaction. Thanks!
LatticeConstant  1.0 Ang
%block LatticeVectors
  5.3340      0.0000    0.0000
  0.0000      16.1592    0.0000
  0.0000      0.0000    15.000
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
    10   0  0     0.0
     0  10  0     0.0
     0   0  1     0.0
MD.TypeOfRun            CG
MD.NumCGsteps           100
MaxSCFIterations        200
MeshCutoff                150 Ry
ElectronicTemperature   300 K
DM.NumberPulay          5
DM.MixingWeight               0.01
SolutionMethod                Diagon
DM.Tolerance            2.d-5  
MD.MaxForceTol                0.02 eV/Ang
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lfhuang

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ice_rain(½ð±Ò+3):лл½»Á÷ÌÖÂÛ 2010-02-03 20:23
£¨1£©Èç¹ûÖ»Ëã¸öÄÜÁ¿£¬½á¹¹Ôõô»á±äÄØ£¿
£¨2£©Èç¹ûÖ»Ëã¸öÄÜÁ¿£¬ÇëÎÊÄúÉèÖòÎÊý¡°MD.MaxForceTol  0.02 eV/Ang¡±ÊÇÓÐʲôÒâÍ¼ÄØ£¿ÊDz»ÊdzÌÐòÓÐÌØÊâÖ®´¦£¿
£¨3£©²ÎÊýµÄÎÊÌ⣬Ӧ¸ÃÔÚ˵Ã÷ÊéÀï°¤¸ö×Ðϸ¶ÔÕÕ£¬Â¥Ö÷˵Ã÷Êé¶ÁÁ˺õ£¿
ÏȽøÊ¹ÒÛ²ÄÁϼÆË㣨https://aidme.nimte.ac.cn£©
2Â¥2010-02-03 18:42:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xhsh

ľ³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
MD.NumCGsteps           0
3Â¥2010-02-03 20:48:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xli6

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by xli6 at 2010-02-03 12:52:50:
Guys, when I calculate a 2-D system energy, I just use the following options in siesta fdf file, but after running, the structure has been changed, do you know why? how can I fix it. when I set the ...

I set this option just because I want to relax my model and at the same time get the minimum energy.
4Â¥2010-02-05 02:14:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xli6

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by lfhuang at 2010-02-03 18:42:34:
£¨1£©Èç¹ûÖ»Ëã¸öÄÜÁ¿£¬½á¹¹Ôõô»á±äÄØ£¿
£¨2£©Èç¹ûÖ»Ëã¸öÄÜÁ¿£¬ÇëÎÊÄúÉèÖòÎÊý¡°MD.MaxForceTol  0.02 eV/Ang¡±ÊÇÓÐʲôÒâÍ¼ÄØ£¿ÊDz»ÊdzÌÐòÓÐÌØÊâÖ®´¦£¿
£¨3£©²ÎÊýµÄÎÊÌ⣬Ӧ¸ÃÔÚ˵Ã÷ÊéÀï°¤¸ö×Ðϸ¶ÔÕÕ£¬Â¥Ö÷˵Ã÷ ...

I set this option just because I want to relax this model and calculate the minimum energy.
5Â¥2010-02-05 02:15:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xli6 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »·¾³×¨Ë¶µ÷¼Á +15 »á˵»°µÄÖâ×Ó 2026-04-06 15/750 2026-04-08 18:56 by »·»¯²Ä-СÉú
[¿¼ÑÐ] 347²ÄÁÏר˶Çóµ÷¼Á +18 zj8215216 2026-04-06 18/900 2026-04-08 16:27 by luoyongfeng
[¿¼ÑÐ] »¯Ñ§0703-Ò»Ö¾Ô¸211-338·ÖÇóµ÷¼Á +10 vants 2026-04-05 11/550 2026-04-08 16:02 by screening
[¿¼ÑÐ] 0702ÎïÀíѧѧ˶299Çóµ÷¼Á +4 ÆîÆâÁ¬ 2026-04-06 4/200 2026-04-08 13:56 by wutongshun
[¿¼²©] É격 +8 IQwQl 2026-04-04 8/400 2026-04-08 09:43 by 0608104024
[¿¼ÑÐ] 263·ÖBÇøÇóµ÷¼Á +6 Àînihao 2026-04-08 6/300 2026-04-08 09:38 by ÄÏ¿ªÐ¡ôë
[¿¼ÑÐ] 277¡¢Ñ§Ë¶£¬Çóµ÷¼Á ÊýÒ»104£¬ +11 Æ¿×ÓPZ 2026-04-07 12/600 2026-04-07 23:30 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +11 ´ó»ðɽС»ðɽ 2026-04-05 11/550 2026-04-06 22:55 by yunlongyang
[¿¼ÑÐ] 287·ÖÇóµ÷¼Á ÓÐרÀû¹ú½±Ò»Ö¾Ô¸¹þ¹¤´ó085406 +6 °×Ò׳½ 2026-04-06 7/350 2026-04-06 22:46 by 875465
[¿¼ÑÐ] Ò»Ö¾Ô¸ ½­ÄÏ´óѧ 085602 »¯¹¤×¨Ë¶ 338·ÖÇóµ÷¼Á +15 ·³ÕСç÷ 2026-04-05 15/750 2026-04-06 09:27 by cql1109
[¿¼ÑÐ] 296Çóµ÷¼Á +3 Íô£¡£¿£¡ 2026-04-05 4/200 2026-04-05 20:13 by à£à£à£0119
[¿¼ÑÐ] 348Çóµ÷¼Á +6 wukira 2026-04-04 6/300 2026-04-05 18:11 by Öí»á·É
[¿¼ÑÐ] 284Çóµ÷¼Á +7 Ðìͬѧ_001 2026-04-04 13/650 2026-04-05 17:19 by yulian1987
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +8 ÏàÐűػá¹ââÍòÕ 2026-04-05 10/500 2026-04-05 12:19 by Hdyxbekcb
[¿¼ÑÐ] ÄÐÉú£¬Ò»Ö¾Ô¸»¦9ÉúÎïѧ071000£¬³õÊÔ308Çóµ÷¼Á +3 Áõīī 2026-04-04 3/150 2026-04-05 08:26 by barlinike
[¿¼ÑÐ] µ÷¼Á +8 ÐܶþÏëÉϰ¶ 2026-04-04 8/400 2026-04-05 05:27 by houyaoxu
[¿¼ÑÐ] Ò»Ö¾Ô¸0817»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Çóµ÷¼Á +24 ÎÒ²»ÊÇÖ»Òò 2026-04-02 28/1400 2026-04-04 15:15 by dongzh2009
[¿¼ÑÐ] Çóµ÷¼Á +4 ѹÁ¦??´ó 2026-04-03 4/200 2026-04-03 21:36 by à£à£à£0119
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©½»Í¨´óѧ²ÄÁϹ¤³Ì×Ü·Ö358 +4 cs0106 2026-04-03 4/200 2026-04-03 13:41 by °ÙÁéͯ888
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +6 ´ó²öС×Ó 2026-04-02 6/300 2026-04-02 21:54 by dongzh2009
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û