Znn3bq.jpeg
²é¿´: 967  |  »Ø¸´: 6

Gina88

ľ³æ (ÕýʽдÊÖ)


[½»Á÷] ¡¾ÇóÖúÍê±Ï¡¿CASTEPÔõÑùÑ¡ÔñENCUT²ÎÊý£¿

ÔÚÓÃCASTEP½øÐмÆËãµÄʱºòÒª½øÐвÎÊý²âÊÔÂð£¿
ÔÚ½øÐвÎÊý²âÊÔµÄʱºòÔõÑù¿´×ÜÄÜËæ²ÎÊýµÄ±ä»¯°¡£¿

ÎÒÊÇÕâÑù½øÐе쬲»ÖªµÀ¶Ô²»¶Ô°¡¡£
½«energy cutoffѡΪ300eV£¬½øÐе¥µãÄܼÆË㣬֮ºó¿´.castepÎļþÖеÄNB est. 0K energy (E-0.5TS) ²¢¼Ç¼ÏÂÀ´¡£
È»ºó½«energy cutoff¸ÄΪ350eV£¬400eV£¬450eV£¬500eV£¬550eV£¬600eV£¬·Ö±ð½øÐе¥µãÄܼÆË㣬²¢¼Ç¼NB est. 0K energy (E-0.5TS) µÄÖµ¡£
Èç¹û½«energy cutoff°´ÕÕ´ÓСµ½´óµÄ˳ÐòÅÅÁУ¬NB est. 0K energy (E-0.5TS) Ò²°´ÕÕenergy cutoffµÄ˳ÐòÅÅÁУ¬È¥±È½ÏÏàÁÚNB est. 0K energy (E-0.5TS) µÄ²îÖµ£¬°´Àí˵£¬µ±Õâ¸ö²îֵСÓÚ0.001eVµÄʱºò£¬energy cutoff¾ÍÊǼÆËãËùÐèµÄ²ÎÊý¡£

¿ÉÊÇÎÒ¼ÆËãµÄÏìÁåNB est. 0K energy (E-0.5TS) ²îÖµ²¢²»ÊÇÖð²½¼õСµÄ£¬ÎÊÌâ³öÔÚÄÄÀïÁË£¿

[ Last edited by cenwanglai on 2011-3-27 at 21:56 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï
youzhizhe(½ð±Ò+2): лл½»Á÷¡£ 2011-03-28 11:15:52
¿´²¨¶¯·ù¶È¡£ÄÜÁ¿ÊÕÁ²Ïà¹Ø²ÎÊý²»Ö¹Ò»¸ö¡£²âÊԽضÏÄܵÄʱºòKµãҪѡ´óÒ»µã¡£
2Â¥2011-03-27 21:55:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Gina88

ľ³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
Originally posted by cenwanglai at 2011-03-27 21:55:52:
¿´²¨¶¯·ù¶È¡£ÄÜÁ¿ÊÕÁ²Ïà¹Ø²ÎÊý²»Ö¹Ò»¸ö¡£²âÊԽضÏÄܵÄʱºòKµãҪѡ´óÒ»µã¡£

Ê×Ïȷdz£¸ÐÐ»Çø³¤£¬±¾Ó¦ÒÔ½ð±Ò±íʾÖÂлµÄ£¬ÏÖÔÚ²»ÄÜÁË¡£
µ«»¹ÊÇÏë¼ÌÐøÎÊÇø³¤¼¸¸öÎÊÌ⣺

Õâ¸öÄÜÁ¿µÄ²¨¶¯·ù¶ÈҪСµ½Ê²Ã´ÖµÎªÖ¹£¬ÓÐûÓÐÒ»¸öÆÀÅеıê׼Ĩ£¿

½øÐнضÏÄܲâÊÔʱ£¬Kµã´ó¸ÅҪȡ¶à´óÄØ£¨ÏÂÃæÊÇÎҽضÏÄܲâÊÔʱµÄkµã£¬½á¹¹ÊÇһάÄÉÃ×Ïߣ©£¿

-------------------------------
                              k-Points For BZ Sampling
                           -------------------------------
                       MP grid size for SCF calculation is  1  1 12
                         Number of kpoints used =           6

ÎÒÔÚ½øÐвÎÊý²âÊÔʱ£¬¼Æ»®µÄÊÇÏȲâÊԽضÏÄÜ£¬ºó²âÊÔKµã£¬×îºó²âÊÔsigma£¬£¨Èç¹ûsigma±ä»¯£¬ÔÙ²âÊÔKµã£¬²âÊÔsigma£¬Ö±µ½sigma²»±äΪֹ£©¡£ÇëÎÊ£º°æÖ÷ƽʱ¼ÆËãʱ»¹²âÊÔÆäËü²ÎÊýÂ𣿶¼²âÊÔЩʲô²ÎÊýÄØ£¿²âÊÔµÄ˳ÐòÓ¦¸ÃÊÇʲôÑùµÄÄØ£¿

ÎÒÔÚ½øÐнضÏÄܲâÊÔʱ£¬ÆäËüµÄ²ÎÊý¶¼Ã»Óб仯¡£

[ Last edited by Gina88 on 2011-3-28 at 10:09 ]
3Â¥2011-03-28 09:05:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
youzhizhe(½ð±Ò+2): лл½»Á÷¡£ 2011-03-28 11:16:02
²âÊÔ˳ÐòÕâÑù¿ÉÒÔ¡£¶þά½á¹¹Ã»ÓÐËã¹ý¡£¿´¼ÆËãʲô£¬Ò»°ã·ÖÎö×ÜÄÜ£¨²î£©0.01eV¾Í¿ÉÒÔÁË¡£
4Â¥2011-03-28 09:42:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Gina88

ľ³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
Originally posted by cenwanglai at 2011-03-28 09:42:25:
²âÊÔ˳ÐòÕâÑù¿ÉÒÔ¡£¶þά½á¹¹Ã»ÓÐËã¹ý¡£¿´¼ÆËãʲô£¬Ò»°ã·ÖÎö×ÜÄÜ£¨²î£©0.01eV¾Í¿ÉÒÔÁË¡£

Ð»Ð»Çø³¤£º£©

ÄÇÄúÔÚ¼ÆËãʱ£¬³ýÁËÄÜÁ¿½Ø¶Ï£¬Kµã£¬sigmaÍ⣬ÆäËü²ÎÊý»¹²âÊÔÂð£¿
ÄúÔÚ²âÊԽضÏÄÜʱ£¬kµãÒ»¸ö·½ÏòÈ¡¶àÉÙÖµ²Å¹»ÄØ£¿Ò»°ãÒ»¸ö·½ÏòÊÇÈ¥ÆæÊý¸öKµã»¹ÊÇȡżÊý¸ökµãÄØ£¿
5Â¥2011-03-28 10:08:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
youzhizhe(½ð±Ò+2): лл½»Á÷¡£ 2011-03-28 11:17:13
11°£µÄ³¤¶ÈÉÏ×îÉÙÈ¡3¸ö¡£È¥µãÃܶÈ>=0.4/°£¡£³ß´çԽСȡµãÔ½¶à¡£ÆæÊýżÊý¶¼¿ÉÒÔ£¬±£Ö¤GammaµãÄܹ»È¡µ½¡£¾ßÌå²Î¿´ÊÖ²á.

È¡µãµÄ·½Ê½ÊÇ£º¾¡Á¿È¡¸ß¶Ô³Æµã£¬ÕâÑù¿ÉÒÔ¼õÉÙKµãÃܶÈÈ´ÄÜ´ïµ½½Ï¸ßµÄ¼ÆË㾫¶È¡£¸ù¾ÝPOSCARµÄ¶Ô³ÆÐÔÀ´È¡Kµã£¬¿ÉÒԱȽÏÒ»ÏÂ3-4ÖÖÈ¡µã·½·¨£¬²âÊÔһϣ¬¿´¿´ÄÄÖÖ·½·¨ºÃÈ¡µã×î¾­¼Ã¡£

[ Last edited by cenwanglai on 2011-3-28 at 11:19 ]
6Â¥2011-03-28 11:02:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

awmc2008

ÖÁ×ðľ³æ (ÎÄ̳¾«Ó¢)


ÓÐÊÕ»ñ£¬Ð»Ð»¡£
7Â¥2011-03-28 18:31:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Gina88 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 327Çóµ÷¼Á +25 Xxjc1107. 2026-04-13 27/1350 2026-04-15 23:22 by Equinoxhua
[¿¼ÑÐ] Çóµ÷¼ÁѧУ +14 ²»»á³ÔÈâ 2026-04-13 16/800 2026-04-15 21:59 by noqvsozv
[¿¼ÑÐ] 284Çóµ÷¼Á +21 ÈÃÎÒÉϰ¶°É°¢Î÷ 2026-04-09 21/1050 2026-04-15 21:53 by noqvsozv
[¿¼ÑÐ] 297£¬¹¤¿Æµ÷¼Á? +10 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-14 10/500 2026-04-15 21:50 by noqvsozv
[¿¼ÑÐ] 0854µ÷¼Á +13 ³¤¹­°Á 2026-04-12 16/800 2026-04-15 13:45 by fenglj492
[¿¼ÑÐ] 290Çóµ÷¼Á +21 luoziheng 2026-04-10 23/1150 2026-04-14 15:49 by zs92450
[¿¼ÑÐ] 105500ҩѧÇóµ÷¼Á +4 x_skys 2026-04-12 4/200 2026-04-14 13:37 by rndfc
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó 085600 277 12²Ä¿Æ»ùÇóµ÷¼Á 5+5 chenny174 2026-04-10 37/1850 2026-04-14 07:39 by Abskk
[¿¼ÑÐ] 293Çóµ÷¼Á +16 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 18/900 2026-04-13 21:47 by ѧԱJpLReM
[¿¼ÑÐ] ²ÄÁϸ´ÊÔÇóµ÷¼Á +24 xhhdjdjsjks 2026-04-09 24/1200 2026-04-13 15:49 by ÐÒÃâ ..
[¿¼ÑÐ] 339Çóµ÷¼Á +4 hanwudada 2026-04-12 4/200 2026-04-13 12:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á288 +7 ioodiiij 2026-04-10 9/450 2026-04-13 08:33 by Hayaay
[¿¼ÑÐ] µçÆø¹¤³Ìר˶320Çóµ÷¼Á +5 СÂé×Ó111 2026-04-10 5/250 2026-04-12 10:47 by zhouyuwinner
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸²ÄÁÏ¿ÆÑ§Ó빤³Ì985£¬365·Ö£¬ +8 ²Ä»¯Àî¿É 2026-04-11 10/500 2026-04-12 08:42 by 852137818
[¿¼ÑÐ] ҩѧר˶µ÷¼Á +8 ? һ·Éú?»¨? 2026-04-10 10/500 2026-04-11 21:21 by zhouxiaoyu
[¿¼ÑÐ] 359Çóµ÷¼Á +5 θ¾·ÂÎÀÛÁË 2026-04-11 5/250 2026-04-11 19:55 by lbsjt
[¿¼ÑÐ] µ÷¼Á +5 ÎĵÀÐÇ̨ 2026-04-11 5/250 2026-04-11 15:01 by ¿­¿­Òª±ä˧
[¿¼ÑÐ] Çóµ÷¼Á +3 θ¾·ÂÎÀÛÁË 2026-04-11 5/250 2026-04-11 14:13 by luhong1990
[¿¼ÑÐ] 0854µ÷¼Á +4 ³¤¹­°Á 2026-04-09 4/200 2026-04-11 09:18 by Öí»á·É
[¿¼ÑÐ] 342µç×ÓÐÅϢר˶Çóµ÷¼Á +9 ÄãÈÃÎÒÔõôÀóÖ¦ 2026-04-10 10/500 2026-04-11 08:33 by zhq0425
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û