Znn3bq.jpeg
²é¿´: 3335  |  »Ø¸´: 14
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

huangpu2009

Ìú³æ (СÓÐÃûÆø)

[ÇóÖú] P4vasp»­PDOS£¬Çë½Ìһϣ¬Ð»Ð»¡£ ÒÑÓÐ1È˲ÎÓë

ÓÐÈËÓÐP4vaspµÄ½Ì³ÌÂð£¿
˳±ãÎÊÒ»ÏÂP4vaspÔõô»­PDOSѽ£¿ÀïÃæµÄÄǸölocal DOS+bands controll´ò¿ªÖ®ºó£¬Ã»Åª³öÀ´£¬ºÃÏñÊÇ¿ÉÒÔ»­PDOSµÄ£¬ÓлáµÄÂð£¿Ð»Ð»À²£¬ÎÒÓõÄÊÇwindows°æµÄ¡£

˳±ãÎÊһϣ¬´ÓEIGENVALÀïÓÐʲô·½·¨ÄÜ¿´³ögap ´óСÂ𣬺ÃÏñÓÃExcel×ö²î¿ÉÒÔ£¬²»¹ý¾ÍÊÇÌ«±¿ÁË£¬³ýÁËÓÃbandgap.pl¿´´øÏ¶´óСÍ⣬»¹ÓбðµÄ·½·¨Âð£¿Ð»Ð»£¬P4vasp¿ÉÒÔ²»£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ApolloYang

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
franch: ½ð±Ò+2, лл»ØÌû½»Á÷£¬£¬ 2013-06-17 22:23:27
¹ØÓÚgap´óСµÄ£¬ÓÃP4vaspÄÜÖ±½Ó¶ÁÂð

£Ð£´£ÖÀïÓиöÑ¡Ïî¿ÉÈÃÊý¾ÝËæÊó±êÏÔʾ
¹Ê,¡¡¿ÉÒÔ
3Â¥2013-03-17 21:55:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 15 ¸ö»Ø´ð

huangpu2009

Ìú³æ (СÓÐÃûÆø)

¶î¡£¡£¡£ºÃÏñ»á»­ÁË£¬²»¹ýµÚ¶þ¸öÎÊÌâ¹ØÓÚgap´óСµÄ£¬ÓÃP4vaspÄÜÖ±½Ó¶ÁÂð£¿
2Â¥2013-03-17 19:58:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

huangpu2009

Ìú³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by ApolloYang at 2013-03-17 21:55:17
¹ØÓÚgap´óСµÄ£¬ÓÃP4vaspÄÜÖ±½Ó¶ÁÂð

£Ð£´£ÖÀïÓиöÑ¡Ïî¿ÉÈÃÊý¾ÝËæÊó±êÏÔʾ
¹Ê,¡¡¿ÉÒÔ

àÅ£¬Ð»Ð»ÁË£¬ÄÜÔÙÇë½ÌÒ»¸öÎÊÌâÂ𣬼ÆËã²î·ÖµçºÉÃܶÈʱ£¬ÎÒËãµÄCOµÄ£¬
·½·¨ÊÇCHGCAR  CO - C - O£¬
CO¼ÆËãÍêºó£¬ÎÒ°ÑPOSCARÀïµÄOɾ³ý£¬×÷ΪCÀ´¼ÆË㣬
ͬÀí£¬ÔÙ°ÑCOµÄPOSCARÀïµÄCɾ³ý£¬×÷ΪOÀ´¼ÆË㣬
×îºóÓÃµÄ chgdiff.pl Õâ¸ö³ÌÐò´¦ÀíµÄÊý¾Ý£¬µÚÒ»´Î×ö²îCO-C£¬Õý³££¬
ÓÃÕâ¸ö½á¹ûÔÙ¼õOʱ¾Í±¨´íÁË¡£
Number of points not same in two files!
Çó½Ì£¬Ð»Ð»¡£
4Â¥2013-03-17 22:26:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ApolloYang

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by huangpu2009 at 2013-03-17 22:26:48
àÅ£¬Ð»Ð»ÁË£¬ÄÜÔÙÇë½ÌÒ»¸öÎÊÌâÂ𣬼ÆËã²î·ÖµçºÉÃܶÈʱ£¬ÎÒËãµÄCOµÄ£¬
·½·¨ÊÇCHGCAR  CO - C - O£¬
CO¼ÆËãÍêºó£¬ÎÒ°ÑPOSCARÀïµÄOɾ³ý£¬×÷ΪCÀ´¼ÆË㣬
ͬÀí£¬ÔÙ°ÑCOµÄPOSCARÀïµÄCɾ³ý£¬×÷ΪOÀ´¼ÆË㣬
×îºóÓõĠ ...

chgdiff.plÎÒûÓùý
5Â¥2013-03-18 09:43:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶311·ÖÇóµ÷¼Á +17 Áº¸»¹óÏÕÖÐÇó 2026-04-04 18/900 2026-04-08 22:53 by may_ÐÂÓî
[¿¼ÑÐ] 302·ÖÇóµ÷¼Á +4 ·²ÓïÆíÔ¸ 2026-04-08 5/250 2026-04-08 22:03 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤£¬Çóµ÷¼Á +6 won_qii 2026-04-07 6/300 2026-04-08 21:57 by hypershenger
[¿¼ÑÐ] ²ÄÁϹ¤³Ì322 +16 ¹þ¹þ¹þºðºðºð¹þ 2026-04-07 17/850 2026-04-08 16:35 by luoyongfeng
[¿¼ÑÐ] 274Çóµ÷¼ÁÇóµ÷¼Á +10 Jachenbingoo 2026-04-06 13/650 2026-04-08 14:25 by zhq0425
[¿¼ÑÐ] 323Çóµ÷¼Á +3 ÁÖzlu 2026-04-07 4/200 2026-04-07 23:21 by lbsjt
[¿¼ÑÐ] 298Çóµ÷¼Á +4 ²ÐºÉÐÂÁø 2026-04-07 4/200 2026-04-07 23:02 by lbsjt
[¿¼ÑÐ] 334·Ö»úеר˶Çóµ÷¼Á +3 µ°»¨×ϲËÌÀ 2026-04-03 3/150 2026-04-07 14:49 by åÐÒ£cocoa
[¿¼ÑÐ] 0703µ÷¼Á +16 ʰ¾ÁÒ¼ 2026-04-04 18/900 2026-04-07 12:49 by flydream1314
[¿¼ÑÐ] Çóµ÷¼Á +10 chenxrlkx 2026-04-05 10/500 2026-04-06 11:31 by Öí»á·É
[¿¼ÑÐ] 296Çóµ÷¼Á +3 Íô£¡£¿£¡ 2026-04-05 4/200 2026-04-05 20:13 by à£à£à£0119
[¿¼ÑÐ] Ò»Ö¾Ô¸Çà¿Æ085500£¬³õÊÔ295·Ö£¬¹«¹²¿Î213·Ö +3 Óöµ½µÄÈËÔ¸Íû¶¼Ä 2026-04-05 3/150 2026-04-05 18:45 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 329Çóµ÷¼Á +17 miaodesi 2026-04-02 20/1000 2026-04-05 18:33 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 280Çóµ÷¼Á +21 ¹¾ààÏþÏþ 2026-04-02 22/1100 2026-04-04 11:12 by Öí»á·É
[¿¼ÑÐ] »¯¹¤Çóµ÷¼Á +11 ÀóÏã֥ʿҬÄÌ 2026-04-03 11/550 2026-04-03 22:06 by à£à£à£0119
[¿¼ÑÐ] Êý¶þÓ¢¶þ348Çóµ÷¼Á +4 hxdzj1 2026-04-03 5/250 2026-04-03 21:25 by zhq0425
[¿¼ÑÐ] 286Çóµ÷¼Á +8 lim0922 2026-04-02 8/400 2026-04-03 20:19 by rzh123456
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +4 Ò»ÑùYWY 2026-04-03 4/200 2026-04-03 09:48 by À¶ÔÆË¼Óê
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ£¬085600£¬344 +7 κ×Óper 2026-04-02 8/400 2026-04-02 21:12 by °ÙÁéͯ888
[¿¼ÑÐ] 298ÇóBÇøµ÷¼Á +4 zzz£¬£¬r 2026-04-02 5/250 2026-04-02 12:17 by ÍÁľ˶ʿÕÐÉú
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û