²é¿´: 2255  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

yangfeng513

Í­³æ (³õÈëÎÄ̳)

[ÇóÖú] ZnOÄÜ´ø¼ÆËã

ÎÒÏÖÔÚÒѾ­×öºÃÁ˾²Ì¬¼ÆË㣬µçºÉÃܶÈÒѾ­¸ã¶¨£¬DOS¼ÆËãÒ²½áÊøÁË£¬ÈçºÎ¼ÆËãÄÜ´øÄØ£¿¿É·ñ¸øÎÒÖ¸µãÖ¸µã£¬²½ÖèÔ½ÏêϸԽºÃ¡£ÎÒÖªµÀµÄ·½·¨ÊÇÀûÓÃÇ°ÃæµÄµçºÉÃܶȣ¬Ð½¨bandÎļþ¼Ð£¬½«Ç°ÃæµÄINCAR¡¢KPOINTS¡¢CHG¡¢CHGCAR¡¢POSCAR¡¢POTCAR¸´ÖƵ½bandÏ£¬POSCARÎÒÓõÄÊÇÒѾ­ÓÅ»¯ºóµÄ½á¹û£¬INCARÖÐÐèÒª¸ü¸ÄÄÄЩ²ÎÊýÄØ£¿ÏÖÔÚµÄKPOINTSÖÐÎÒ×¼±¸ÓÃLineģʽÊäÈ룬µ«ÊǶÔÓÚZnOÀ´Ëµ£¬ÌØÊâKµã¸ÃÈçºÎдËüµÄµ¹¿Õ¼äµÄ×ø±êÄØ£¿¿É·ñ¸øÎÒÒ»¸öKPOINTSÄ£°åÄØ£¿
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

ÆäËû

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

yangfeng513

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
8Â¥: Originally posted by »¨ÎÞ´Ì at 2013-02-04 14:35:56
ÎÒ¸øÄãµÄ¾ÍÊÇZnOµÄKµã°¡...

ÔٴθÐл£¬ÇëÎÊÕâЩkµãµÄ˳ÐòÓÐʲôҪÇóÂð£¿
9Â¥2013-02-04 16:16:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

»¨ÎÞ´Ì

ľ³æ (ÖøÃûдÊÖ)

¶þʦÐÖ

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
yangfeng513: ½ð±Ò+2, ¡ïÓаïÖú 2013-02-03 12:47:56
yangfeng513: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2013-02-04 16:17:12
Ä㻹ÊÇÒªÖªÆäËùÒÔÈ»

¿´¿´vaspµÄuser guide


K-Points for plot band
15
L
R
0 0 0.5
0.5 0.5 0.5

0.5 0.5 0.5
0.5 0.5 0

0.5 0.5 0
0 0 0

0 0 0
0 0 0.5

0 0 0.5
0 0.5 0.5

0 0.5 0.5
0 0.5 0

0 0.5 0
0 0 0
2Â¥2013-02-02 18:22:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

aibude163

½û³æ (ÕýʽдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

3Â¥2013-02-03 08:18:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yangfeng513

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by »¨ÎÞ´Ì at 2013-02-02 18:22:01
Ä㻹ÊÇÒªÖªÆäËùÒÔÈ»

¿´¿´vaspµÄuser guide


K-Points for plot band
15
L
R
0 0 0.5
0.5 0.5 0.5

0.5 0.5 0.5
0.5 0.5 0

0.5 0.5 0
0 0 0

0 0 0
0 0 0.5

0 0 0.5
0 0.5 0.5

0 0.5  ...

ллÄúµÄÖ¸µã£¬ÎÒËãµÄZnOÔ­°ûµÄPOSCARÊÇ
ZnO
1.0
        3.65         0.0000000000         0.0000000000
       -1.8250000000         3.16090         0.0000000000
        0.0000000000         0.0000000000         4.3164473586
   Zn    O
    2    2
Direct
     0.000000000         0.000000000         0.375000000
     0.666666687         0.333333343         0.875000000
     0.000000000         0.000000000         0.000000000
     0.666666687         0.333333313         0.500000000
ÕâÊÇÎÒÃÇ´ÓMSµ¼³ö½á¹¹ºóÐ޸ĵÄλÖÃ×ø±ê£¬Äú¸øµÄKPOINTSÄ£°åÎÒÒѾ­ÖªµÀÁË,µ«ÊǶÔÓÚ¸ÃZnOÀ´Ëµ£¬ËûµÄÌØÊâKµã¸ÃÈçºÎÃèÊöÔÚKPOINTSÀïÃæÄØ£¿
4Â¥2013-02-03 12:46:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ±»ÎÒÑÔÖУºÐÂÄ£°å²»Ç¿µ÷¸ñʽÁË£¬¼Ùר¼Ò¿ªÊ¼¹Ü¸ñʽÁË +4 beefly 2026-03-14 4/200 2026-03-17 22:04 by »ÆÄñÓÚ·ÉChao
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Ϊѧ666 2026-03-16 6/300 2026-03-17 20:15 by peike
[¿¼ÑÐ] 277µ÷¼Á +5 ×ÔÓɼå±ý¹û×Ó 2026-03-16 6/300 2026-03-17 19:26 by Àîleezz
[¿¼ÑÐ] 302Çóµ÷¼Á +9 ¸ºÐÄÕßµ±Öï 2026-03-11 9/450 2026-03-17 17:13 by ruiyingmiao
[¿¼ÑÐ] 08¹¤¿Æ 320×Ü·Ö Çóµ÷¼Á +4 À滨çóÍí·ç 2026-03-17 4/200 2026-03-17 13:38 by houyaoxu
[¿¼²©] 26É격 +4 °ËÑ®ËÙÀÀ 2026-03-16 4/200 2026-03-17 13:00 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] 275Çóµ÷¼Á +4 Ì«Ñô»¨ÌìÌ쿪ÐÄ 2026-03-16 4/200 2026-03-17 10:53 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] 285»¯¹¤Ñ§Ë¶Çóµ÷¼Á£¨081700£© +9 ²ñ¿¤Ã¨_ 2026-03-12 9/450 2026-03-17 10:18 by Sammy2
[¿¼ÑÐ] ¶«ÄÏ´óѧ364Çóµ÷¼Á +5 JasonYuiui 2026-03-15 5/250 2026-03-16 21:28 by ľ¹Ï¸à
[¿¼ÑÐ] 333Çóµ÷¼Á +3 ÎÄ˼¿Í 2026-03-16 7/350 2026-03-16 18:21 by ÎÄ˼¿Í
[¿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] 070303 ×Ü·Ö349Çóµ÷¼Á +3 LJY9966 2026-03-15 5/250 2026-03-16 14:24 by xwxstudy
[½Ìʦ֮¼Ò] ½¹ÂÇ +7 Ë®±ùÔÂÔÂÒ°Íà 2026-03-13 9/450 2026-03-16 10:00 by Quakerbird
[¿¼ÑÐ] 070305Çóµ÷¼Á +3 mlpqaz03 2026-03-14 4/200 2026-03-15 11:04 by peike
[¿¼ÑÐ] 330Çóµ÷¼Á +3 ?½´¸øµ÷¼Á¹òÁË 2026-03-13 3/150 2026-03-14 10:13 by JourneyLucky
[¿¼ÑÐ] 0856²ÄÁÏÓ뻯¹¤301Çóµ÷¼Á +5 ÞÈÊø¹â 2026-03-13 5/250 2026-03-13 22:00 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] ²ÄÁÏר˶350 Çóµ÷¼Á +4 Íõ½ð¿Æ 2026-03-12 4/200 2026-03-13 16:02 by ruiyingmiao
[¿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
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ 309·ÖÇëÇóµ÷¼Á +7 dtdxzxx 2026-03-12 8/400 2026-03-13 14:43 by jxchenghu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û