Znn3bq.jpeg
²é¿´: 1074  |  »Ø¸´: 9
¡¾½±Àø¡¿ ±¾Ìû±»ÆÀ¼Û5´Î£¬×÷ÕßchuzhaonanÔö¼Ó½ð±Ò 4.5 ¸ö
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

chuzhaonan

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


[×ÊÔ´] ¡¾·ÖÏí¡¿pwscfÈí¼þ4.05×îаæ

pwscfÈí¼þ4.05×îаæ
electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
µÚÒ»Ô­Àí¼ÆË㣬´ó¼Ò²»ÒªÖ»¶¢×Åvasp, wien2k,msµÈÄÇЩÉÌÒµÈí¼þ£¬Æäʵ´óÁ¿open sourceµÄÈí¼þ¶¼·Ç³£²»´í£¬pwscf¾ÍÊÇÆäÖй¦Äܷdz£È«µÄÒ»¸ö´ú±í¡£

espresso-4.0.5.tar.gz
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï
fegg7502(½ð±Ò+2,VIP+0):¸Ðл½»Á÷ 6-14 16:54
ÒýÓûØÌû:
Originally posted by chuzhaonan at 2009-6-12 08:17:
pwscfÈí¼þ4.05×îаæ
electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ...

ÉÌÒµ»¯Èí¼þµÄpseudopotentia¸üºÃ.
VASPµÄ±ÈPWµÄÖÊÁ¿¸ß¶àÁË.
3Â¥2009-06-12 11:24:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zdhlover

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

¹ÄÀø·ÖÏí£¬»¶Ó­³£À´
4Â¥2009-06-12 11:25:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

ÓÐÇ®¾ÍÂòÉÌÒµµÄ£¬Ã»Ç®¾ÍÓÃÃâ·ÑµÄ¡£Õâ¸öµÀÀíºÜ¼òµ¥¡£
5Â¥2009-06-12 11:33:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chuzhaonan

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡ï ¡ï
fegg7502(½ð±Ò+2,VIP+0):¸Ðл½»Á÷ 6-14 16:55
vasp£¬ms£¬gaussianÎÒÃǶ¼ÂòÁË£¬µ«pwscf»¹ÊDZز»¿ÉÉٵ쬨ÍÊÆÎÒÃÇÒ»°ã×Ô¼º×ö¡£
6Â¥2009-06-12 18:55:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

simone389

Í­³æ (СÓÐÃûÆø)


¡ï ¡ï
fegg7502(½ð±Ò+2,VIP+0):¸Ðл½»Á÷ 6-14 16:55
ÒýÓûØÌû:
Originally posted by chuzhaonan at 2009-6-12 18:55:
vasp£¬ms£¬gaussianÎÒÃǶ¼ÂòÁË£¬µ«pwscf»¹ÊDZز»¿ÉÉٵ쬨ÍÊÆÎÒÃÇÒ»°ã×Ô¼º×ö¡£

ÇëÎÊÂ¥Éϵģ¬ÄãÃÇµÄØÍÊÆÔõô×ö£¿
ÓÃʲôÈí¼þ£¿ÔõôÆÀ¼Û×ö³öµÄØÍÊÆºÃ»µ£¿ÓÐÄÄЩ²ÎÊý¿ÉÒÔµ÷½Ú£¡
7Â¥2009-06-12 20:12:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ò×ˮ֮;

ľ³æ (ÕýʽдÊÖ)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

·Ç³£¸Ðл¡£
8Â¥2009-06-12 22:00:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chuzhaonan

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡ï ¡ï
fegg7502(½ð±Ò+2,VIP+0):¸Ðл½»Á÷ 6-14 16:54
pwscfºÍsiestaØÍÊÆ¶¼ÊÇ¿ÉÒÔ×ÔÖÆµÄ£¬vaspºÜÈ«£¬²»ÐèÒª×ÔÖÆ¡£
pwscfÓÐ×ÔÖÆµÄ³ÌÐò£¬ÔÚ°ïÖúÀïÃæÓÐÏêϸ²ÎÊý˵Ã÷¡£µ«ØÍÊÆ
ÒªÈÏÕæÑéÖ¤£¬¿ÉÒԲο¼vasp-helpÖÐÑéÖ¤ØÍÊÆµÄ·½·¨¡£
9Â¥2009-06-13 09:20:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

ÓÅÐãÍÆ¼ö
10Â¥2009-06-14 16:54:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
lizhenyong2Â¥
2009-06-12 09:10   »Ø¸´  
 
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ chuzhaonan µÄÖ÷Ìâ¸üÐÂ
¡î ÎÞÐǼ¶ ¡ï Ò»ÐǼ¶ ¡ï¡ï¡ï ÈýÐǼ¶ ¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 266Çóµ÷¼Á +29 ÑôÑôÍÛÈû 2026-04-07 29/1450 2026-04-10 16:20 by ¸ßά´º
[¿¼ÑÐ] 336²ÄÁÏÓ뻯¹¤085600Çóµ÷¼Á +21 Ë®ÐǼÇinfp 2026-04-05 24/1200 2026-04-10 15:28 by luoyongfeng
[¿¼ÑÐ] Çóµ÷¼Á ²ÄÁÏÓ빤³Ì 324·Ö ר˶ +19 ôæôæÒ»ÊéÉú 2026-04-10 21/1050 2026-04-10 11:41 by wp06
[¿¼ÑÐ] »¯Ñ§¹¤³ÌÓë¼¼Êõ324µ÷¼Á +22 Ëï³£»ª 2026-04-09 24/1200 2026-04-10 11:36 by may_ÐÂÓî
[¿¼ÑÐ] ²ÄÁϸ´ÊÔÇóµ÷¼Á +20 xhhdjdjsjks 2026-04-09 20/1000 2026-04-10 10:25 by ËïСС12457
[¿¼ÑÐ] 278Çóµ÷¼Á +27 ·¶æÃÄÈ 2026-04-07 31/1550 2026-04-09 20:49 by zhouxiaoyu
[¿¼ÑÐ] ¼ÆËã»ú11408£¬286·ÖÇóµ÷¼Á +9 ľ×ÓÄî•„ 2026-04-05 9/450 2026-04-09 20:04 by vgtyfty
[¿¼ÑÐ] 296Çóµ÷¼Á +5 Íô£¡£¿£¡ 2026-04-09 5/250 2026-04-09 17:47 by ÄûÃʲ»Ëázy
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á325·Ö +13 15771691647 2026-04-04 15/750 2026-04-09 16:55 by 15771691647
[¿¼ÑÐ] 26¿¼Ñе÷¼Á0710 0860 +10 ²¹²¹²»²¹ 2026-04-03 15/750 2026-04-09 11:13 by ditto77778
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©2£¬²ÄÁÏÓ뻯¹¤308Çóµ÷¼Á +17 ÐܶþÏëÉϰ¶ 2026-04-04 18/900 2026-04-09 09:13 by leyan1127
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +6 ÏàÐűػá¹ââÍòÕ 2026-04-07 7/350 2026-04-08 16:49 by tjzhao
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì320Çóµ÷¼Á£¬080500 +12 »Æ¹ÏζÊíÆ¬ 2026-04-06 12/600 2026-04-08 16:26 by luoyongfeng
[¿¼ÑÐ] 334·Ö»úеר˶Çóµ÷¼Á +3 µ°»¨×ϲËÌÀ 2026-04-03 3/150 2026-04-07 14:49 by åÐÒ£cocoa
[¿¼ÑÐ] 295Çóµ÷¼Á +18 xndjjj 2026-04-04 19/950 2026-04-07 11:02 by wangjy2002
[¿¼ÑÐ] ÐŹ¤Ëù11408 340·Ö ±¾¿ÆÎ÷°²½»´ó×Ô¶¯»¯ +3 moontrek 2026-04-06 3/150 2026-04-07 09:56 by chongya
[¿¼ÑÐ] 277¹¤¿ÆÇóµ÷¼Á +10 1915668 2026-04-04 11/550 2026-04-06 23:53 by ÐÄæÂÒâ±±
[¿¼ÑÐ] 285Çóµ÷¼Á +15 ŶßϺôo 2026-04-04 17/850 2026-04-06 23:02 by chenzhimin
[¿¼ÑÐ] ÉúÎïѧѧ˶Çóµ÷¼Á£º351·ÖÒ»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧÉúÎïѧרҵ +6 ¡­¡«¡¢Íõ¡­¡« 2026-04-06 7/350 2026-04-06 18:54 by macy2011
[¿¼ÑÐ] 400·ÖÇóµ÷¼Á +3 ÞÏÞÎÇÒÄÓÍ· 2026-04-04 3/150 2026-04-04 08:41 by jp9609
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û