±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2663  |  »Ø¸´: 15
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

maoshanjun

гæ (ÕýʽдÊÖ)

[½»Á÷] vasp ±àÒëרÓõĿÉÖ´ÐÐÎļþ ÒÑÓÐ2È˲ÎÓë

vaspÔõ ô ±àÒë gamma µã , ¶à kpoints, vtst, vdWµÈרÓà µÄ ¿É Ö´ÐÐ Îļþ?
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
maoshanjun: ½ð±Ò+10, Íò·Ö¸Ðл°¡ 2014-08-07 08:31:16
makefile ɶ¶¼›]¸Ä~¾ÍÊÇ complex version (Ò²¾ÍÊÇÒ»°ã°æ±¾£¬ÈκÎKüc¶¼ßmÓã¬vdW Ò²ßmÓÃ)

Œ¢ CPP µÄ -DNGZhalf (»ò -DNGXhalf) ¸Ä³É -DwNGZhalf (»ò -DwNGXhalf) ¾ÍÊÇ gamma version

Œ¢ CPP µÄ -DNGZhalf (»ò -DNGXhalf) Äõô£¬¾ÍÊÇ non-collinear °æ±¾

vtst °æ±¾ÒªÉÏ vtst ¾WÕ¾ÏÂÝd source code ¼ÓÈë VASP source code ÖØ¾Ž¼´¿É
3Â¥2014-08-05 18:12:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 16 ¸ö»Ø´ð

maoshanjun

гæ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by jpchou at 2014-08-05 18:12:00
makefile ɶ¶¼›]¸Ä~¾ÍÊÇ complex version (Ò²¾ÍÊÇÒ»°ã°æ±¾£¬ÈκÎKüc¶¼ßmÓã¬vdW Ò²ßmÓÃ)

Œ¢ CPP µÄ -DNGZhalf (»ò -DNGXhalf) ¸Ä³É -DwNGZhalf (»ò -DwNGXhalf) ¾ÍÊÇ gamma version

Œ¢ CPP µÄ -DNGZhalf (»ò  ...

4Â¥2014-08-07 08:31:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
???????

Gamma version ?????
?????? CPP ?? -DNGZhalf
??? -DNGZhalf -DwNGZhalf

?@????????????r???????§¹
?????§Ô??F -DwNGZhalf
????????????? VASP ?? OUTCAR ??????????f?@?? gamma version
?????H??§¹??]????????
??~???§»???????F???} (ex: HSE06)
5Â¥2014-08-13 04:43:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

magicmonk

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
5Â¥: Originally posted by jpchou at 2014-08-13 04:43:42
ÐÞÕýÒ»ÏÂ

Gamma version µÄ¾Ž·¨
‘ªÔ“ÊÇŒ¢ CPP µÄ -DNGZhalf
¸Ä³É -DNGZhalf -DwNGZhalf

ß@ƒÉ‚€…¢”µ¶¼ÒªÍ¬•r´æÔÚ²ÅÓÐЧ
Èç¹ûÖ»Óгö¬F -DwNGZhalf
¾Ž•þ¾Ž³É¹¦£¬ÅÜ VASP ÔÚ OUTCAR ƒÈÒ²•þ¸úÄãÕfß@ÊÇ gamma ...

ÇëÎÊÁ½¸ötagÐèÒª°¤×ÅÂð£¿Ë³ÐòÊÇ·ñÓÐÒªÇó£¿
ÎÒÃÇ×îÉîµÄ¿Ö¾å²»ÊÇÎÒÃÇÄÜÁ¦²»¹»£¬ÎÒÃÇ×îÉîµÄ¿Ö¾åÊÇÄÜÁ¦³¬Ô½Á˼«ÏÞ¡£
6Â¥2014-08-13 08:36:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 298Çóµ÷¼Á +5 zzz£¬£¬r 2026-04-02 8/400 2026-04-04 19:55 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«±±´óѧ085901ÍÁľר˶345Çóµ÷¼Á +3 zxt11111 2026-04-04 3/150 2026-04-04 14:21 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á +26 kikiki7 2026-03-30 27/1350 2026-04-04 09:18 by qlm5820
[¿¼ÑÐ] 317·Ö Ò»Ö¾Ô¸½­ÄÏ´óѧ »¯Ñ§¹¤³Ìѧ˶ Çóµ÷¼Á +6 YinTai 2026-04-03 6/300 2026-04-03 22:30 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 350Ò»Ö¾Ô¸±±¾©º½¿Õº½Ìì´óѧ08500²ÄÁÏ¿ÆÑ§Ó빤³ÌÇóµ÷¼Á +5 kjnasfss 2026-04-03 5/250 2026-04-03 22:29 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 085601Ò»Ö¾Ô¸±±Àí325·ÖÇóµ÷¼Á +6 ÕÒµ÷¼Á£¬£¬ 2026-04-02 6/300 2026-04-03 22:20 by –¹Æ?
[¿¼ÑÐ] 329Çóµ÷¼Á£¬Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ£¬²ÄÁϹ¤³Ì£¨085601£© +8 СС»úÁ鳿 2026-03-29 14/700 2026-04-03 19:38 by lijunpoly
[¿¼ÑÐ] 338Çóµ÷¼Á +4 zzz£¬£¬r 2026-04-03 4/200 2026-04-03 16:39 by lijunpoly
[¿¼ÑÐ] 085501Ò»Ö¾Ô¸Ì칤´ó£¬»úеר˶Çóµ÷¼Á£¬¿ç²ÄÁÏ +3 33ÉÏ 2026-04-03 3/150 2026-04-03 14:08 by 1753564080
[¿¼ÑÐ] 0705Àíѧ294Çóµ÷¼Á +3 ³É¹û³É¹ûcg5 2026-04-03 3/150 2026-04-03 14:04 by simons1972
[¿¼ÑÐ] 303Çóµ÷¼Á +3 һɫÇåÓð 2026-04-02 4/200 2026-04-03 10:22 by À¶ÔÆË¼Óê
[¿¼ÑÐ] µ÷¼Á +3 osbbx 2026-04-02 3/150 2026-04-03 07:47 by cc8418
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ò»Ö¾Ô¸ºþÄÏ´óѧÇóµ÷¼Á +5 À¶¼ãƬ 2026-04-02 6/300 2026-04-02 21:37 by dongzh2009
[¿¼ÑÐ] 285Çóµ÷¼Á +8 AZMK 2026-04-02 11/550 2026-04-02 20:16 by yulian1987
[¿¼ÑÐ] ũѧ¿¼ÑÐÇóµ÷¼Á +3 dkdkxm 2026-04-01 3/150 2026-04-02 16:04 by wangjagri
[¿¼ÑÐ] 304Çóµ÷¼Á +12 ËØÄê¼ÀÓï 2026-03-31 15/750 2026-04-01 22:41 by peike
[¿¼ÑÐ] 310·ÖÇóµ÷¼Á +4 ³É¹¦Éϰ¶wang 2026-04-01 4/200 2026-04-01 20:35 by liu823948201
[¿¼ÑÐ] 379Çóµ÷¼Á +3 ?¿à¹Ï²»¿à 2026-04-01 3/150 2026-04-01 20:09 by ÄºÔÆÇ庮
[¿¼ÑÐ] 290Çóµ÷¼Á +5 dfffsar 2026-03-29 5/250 2026-04-01 19:45 by 6781022
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +5 ´ó²öС×Ó 2026-04-01 6/300 2026-04-01 19:40 by ÌÆãå¶ù
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û