²é¿´: 575  |  »Ø¸´: 2

jianying8996

ľ³æ (ÖøÃûдÊÖ)


[½»Á÷] CP2K steps ²½ÊýÉèÖÃÖÐÓÐûÓÐ×î´óÖµ£¬Çó½â£¿

¹ØÓÚCP2KµÄSTEPS
&MOTION
  &GEO_OPT
    MAX_ITER 400
    MAX_DR 1.E-3
    MAX_FORCE 1.E-5
    OPTIMIZER BFGS
  &END GEO_OPT
  &MD
DISPLACEMENT_TOL  100
    ENSEMBLE NVE
    STEPS 500000
×î½ü¿´µ½ºÜ¶àÎÄÏ×ÔÚ¼ÆËãMDʱÓеÄ˵Ã÷ÁËBO½üËÆÊ±MDµÄ×î´ó²½Êý£¬µ«ÊÇÒ²ÓеÄûÓÐ˵Ã÷Ëû¼ÆËãʱµÄ²½Êý£¬²»ÖªµÀΪʲô£¿
ÎÒµÄÀí½âÊDz½Êýµ±È»ÊÇÔ½¶àÔ½ºÃ£¬ÕâÑù¼ÆËã¸üÈ«Ãæ£¬µ«ÊÇ»¹Òª¿¼ÂǼÆËã»úʱ¡¢ÒÔ¼°ºóÐø·´Ó¦ÊÇ·ñºÏÀíµÈ£¬Òò´ËÒªÓÐÒ»¸öºÏÊʵÄSTEPS£¬
ÄÇÎÊÌâÊÇSTEPS¸ÃÔÚʲôÇé¿öÏÂ˵Ã÷£¿  CP2KµÄ˵Ã÷Ó¦¸ÃÈçºÎÔÚÎÄÕÂÖбí´ï£¿£¨ÎÒµÄÕâ¸öÉèÖÃSTEPS 500000£©£¿CP2KÉèÖÃÉÏÓÐÒªÇóÂð£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

safina.din

½ð³æ (³õÈëÎÄ̳)


¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
jianying8996: ½ð±Ò+2, лл»Ø¸´£¬·Ç³£¸Ðл£¡ 2012-12-06 19:50:38
chaizhm: ½ð±Ò+1, лл~ 2012-12-06 21:30:29
simulation time = timestep * steps
I guess normally only give  simulation time and time step are given in the papers.
2Â¥2012-12-06 17:44:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jianying8996

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
2Â¥: Originally posted by safina.din at 2012-12-06 17:44:23
simulation time = timestep * steps
I guess normally only give  simulation time and time step are given in the papers.

Êǵģ¬Ò»°ãÎÄÕÂÖ»ÊǸø³öÁË´ÓÄ£Ä⿪ʼµ½Ä£Äâ½áÊøµÄ×Üʱ¼ä¡£
ÄÇôÎÒÖ»Òª¸ø³öÄ£Äâ½á¹ûËùÓõÄʱ¼ä¼´¿É£¬ÓëÉèÖÃʱ¼äÎ޹أ¡
3Â¥2012-12-06 19:49:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ jianying8996 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +3 éÙËÌ. 2026-03-17 4/200 2026-03-17 21:43 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ»¯Ñ§¹¤ÒÕרҵ£¨081702£©315·ÖÇóµ÷¼Á +6 yangfz 2026-03-17 6/300 2026-03-17 21:30 by hmn_wj
[¿¼ÑÐ] 293Çóµ÷¼Á +6 ÊÀ½çÊ׸» 2026-03-11 6/300 2026-03-17 17:04 by ruiyingmiao
[¿¼ÑÐ] Çóµ÷¼Á£¬×Ü·Ö315£¬¿¼µÄÉúÎïÒ½Ò©£¬Ò»Ö¾Ô¸ºþÄÏʦ·¶´óѧ¡£µ÷¼Áµ½ÈκÎרҵ¶¼¿ÉÒÔ +4 С¶¡Ïë½ø²½ 2026-03-11 5/250 2026-03-17 16:05 by ÍâÐÇÎÄÃ÷
[¿¼ÑÐ] 302Çóµ÷¼Á +4 С¼Öͬѧ123 2026-03-15 8/400 2026-03-17 10:33 by С¼Öͬѧ123
[¿¼ÑÐ] 278Çóµ÷¼Á +3 Yy7400 2026-03-13 3/150 2026-03-17 08:24 by laoshidan
[¿¼ÑÐ] 286Çóµ÷¼Á +3 lemonzzn 2026-03-16 5/250 2026-03-16 20:43 by lemonzzn
[¿¼ÑÐ] »·¾³¹¤³Ìµ÷¼Á +6 ´ó¿Édigkids 2026-03-16 6/300 2026-03-16 17:16 by barlinike
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +5 Liwangman 2026-03-15 5/250 2026-03-16 17:10 by ÎҵĴ¬Îҵĺ£
[¿¼ÑÐ] 0703Ò»Ö¾Ô¸211 285·ÖÇóµ÷¼Á +5 ly3471z 2026-03-13 5/250 2026-03-16 16:16 by ŶŶ123
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 326Çóµ÷¼Á +3 mlpqaz03 2026-03-15 3/150 2026-03-16 07:33 by Iveryant
[¿¼ÑÐ] ²ÄÁÏר˶288·ÖÇóµ÷¼Á Ò»Ö¾Ô¸211 +4 ÔÚ¼ÒÏëÄã 2026-03-11 4/200 2026-03-13 22:49 by JourneyLucky
[¿¼ÑÐ] 337Ò»Ö¾Ô¸»ªÄÏÀí¹¤0805²ÄÁÏÇóµ÷¼Á +7 mysdl 2026-03-11 9/450 2026-03-13 22:43 by JourneyLucky
[¿¼ÑÐ] 308Çóµ÷¼Á +5 ÊÇLupa°¡ 2026-03-11 5/250 2026-03-13 22:13 by JourneyLucky
[¿¼ÑÐ] £Û0860£Ý321·ÖÇóµ÷¼Á£¬abÇø½Ô¿É +4 ±¦¹óÈÈ 2026-03-13 4/200 2026-03-13 22:01 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 26µ÷¼Á/²ÄÁÏ¿ÆÑ§Ó빤³Ì/×Ü·Ö295/ÇóÊÕÁô +9 2026µ÷¼ÁÏÀ 2026-03-12 9/450 2026-03-13 20:46 by 18595523086
[¿¼ÑÐ] 311Çóµ÷¼Á +3 ¶¬Ê®Èý 2026-03-13 3/150 2026-03-13 20:41 by JourneyLucky
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼ÁÇóÊÕÁô¡¿ +3 Ceciilia 2026-03-11 3/150 2026-03-13 20:18 by JourneyLucky
[¿¼ÑÐ] ÍÁľµÚÒ»Ö¾Ô¸276Çóµ÷¼Á£¬¿ÆÑкͼ¼ÄÜÊ®·Ö·á¸»£¬ÇóÐÂÐË·½ÏòµÄµ¼Ê¦ÊÕÁô +3 ÍÁľСÌì²Å 2026-03-12 3/150 2026-03-13 15:01 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û