²é¿´: 1838  |  »Ø¸´: 11

xirainbow

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by ChemiAndy at 2010-05-06 04:41:07:


Ŷ£¬ÎÒÃ÷°×ÁË£¬
Äã˵µÄPWSCFÊǸöÈí¼þ£¬
³¬ÈíËãºìÍâÔÚÕâ¸öcodeÀïûÓÐʵʩ£¬±§Ç¸

²»¹ý£¬ºÜÆæ¹Ö£¬ÎªÊ²Ã´Õâô»ù±¾µÄ¹¦ÄÜPwscf¶¼Ã»ÓÐʵʩ£¬»¹ÓÐÈËÓÃÄØ£¿
ÊDz»ÊÇPWSCFÕâ¸öÈí¼þÓйýÈËÖ®´¦£¿

Õâ¸ö¹¦ÄÜ»ù±¾Ã´£¿±ð¸ãЦÁË£º£©
Äã×îºÃÏÈÈ¥¿´¿´nc-ppºÍus-ppµÄ»ù±¾¹«Ê½
È»ºóÔÙÈ¥ÏëÏëʵÏÖuspp±ÈncppÔö¼ÓÁ˶à´óµÄÄѶȡ£
11Â¥2010-05-06 10:49:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xirainbow

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by ChemiAndy at 2010-05-06 04:35:43:


ÕâÎÒ¸ü²»Ã÷°×ÁË£¬Castep, VASP, CPMDÖÐʹÓÃPlane Wave SCF¼ÆËãºìÍâÕñ¶¯¹âÆ×£¬ÎÞÂÛÊDzÉÓÃNormal Modes Analysis (ͨ¹ýFinite difference»òlinear responseµÃµ½Hessian) »¹ÊDzÉÓö¯Á¦Ñ§£¬Í¨¹ýdipole momentµÄ×Ô ...

pwscf¿ÉÒÔ¼ÆËãºìÍâ
µ«²»ÄÜÓÃusppËãÀ­ÂüÇ¿¶È
12Â¥2010-05-06 10:51:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ identation µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 281Çóµ÷¼Á£¨0805£© +9 ÑÌÏ«Ò亣 2026-03-16 19/950 2026-03-19 11:42 by laoshidan
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +6 Ymlll 2026-03-18 9/450 2026-03-19 10:28 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +10 Liwangman 2026-03-15 10/500 2026-03-19 10:25 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 266Çóµ÷¼Á +5 ÑôÑôÍÛÈû 2026-03-14 9/450 2026-03-18 15:05 by stone_128
[¿¼ÑÐ] 331Çóµ÷¼Á£¨0703Óлú»¯Ñ§ +7 ZY-05 2026-03-13 8/400 2026-03-18 14:13 by 007_lilei
[¿¼ÑÐ] 280Çóµ÷¼Á +6 ¹¾ààÏþÏþ 2026-03-18 7/350 2026-03-18 11:25 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +3 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 3/150 2026-03-18 10:12 by macy2011
[¿¼ÑÐ] 301Çóµ÷¼Á +4 A_JiXing 2026-03-16 4/200 2026-03-17 17:32 by ruiyingmiao
[ÂÛÎÄͶ¸å] ÓÐûÓдóÀз¢Ð¡ÂÛÎÄÄÜ´øÎÒ¸ö¶þ×÷ +3 ÔöÈñ©ÈË 2026-03-17 4/200 2026-03-17 09:26 by xs74101122
[¿¼ÑÐ] [µ¼Ê¦ÍƼö]Î÷ÄϿƼ¼´óѧ¹ú·À/²ÄÁϵ¼Ê¦ÍƼö +3 ¼â½ÇСºÉ 2026-03-16 6/300 2026-03-16 23:21 by ¼â½ÇСºÉ
[¿¼ÑÐ] 0854¿ØÖƹ¤³Ì 359Çóµ÷¼Á ¿É¿çרҵ +3 626776879 2026-03-14 9/450 2026-03-16 17:42 by 626776879
[¿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] 304Çóµ÷¼Á +5 ËØÄê¼ÀÓï 2026-03-15 5/250 2026-03-16 17:00 by ÎҵĴ¬Îҵĺ£
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ Çóµ÷¼Á +13 enenenhui 2026-03-13 14/700 2026-03-16 15:19 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] 277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á +3 ×ÔÓɼå±ý¹û×Ó 2026-03-16 3/150 2026-03-16 14:10 by ÔËÆøyunqi
[¿¼ÑÐ] 22408×Ü·Ö284Çóµ÷¼Á +3 InAspic 2026-03-13 3/150 2026-03-15 11:10 by zhq0425
[¿¼ÑÐ] 255Çóµ÷¼Á +3 Àî¼Î»Û£¬ 2026-03-12 4/200 2026-03-14 16:58 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] 307Çóµ÷¼Á +5 ³¬¼¶ÒÁ°º´óÍõ 2026-03-12 5/250 2026-03-13 15:56 by °ô°ôÇòÊÖ
[¿¼ÑÐ] 0817»¯Ñ§¹¤³ÌÓë¼¼Êõ¿¼ÑÐ312·Öµ÷¼Á +3 T123 tt 2026-03-12 3/150 2026-03-13 10:49 by houyaoxu
[¿¼ÑÐ] 070303Ò»Ö¾Ô¸Î÷±±´óѧѧ˶310ÕÒµ÷¼Á +3 dÈçÔ¸Éϰ¶ 2026-03-13 3/150 2026-03-13 10:43 by houyaoxu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û