24СʱÈÈÃŰæ¿éÅÅÐаñ    

±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 14382  |  »Ø¸´: 34
±¾Ìû²úÉú 1 ¸ö 1STÇ¿Ìû £¬µã»÷ÕâÀï½øÐв鿴
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

[½»Á÷] [ÐüÉͽ»Á÷]´ó¼ÒÌÖÂÛÒ»ÏÂvaspÖÐHFÒÔ¼°ÔÓ»¯·ºº¯µÄÓ¦ÓðÉ

vaspÊÖ²áÉϹØÓÚHFµÄÄÚÈÝÁ´½ÓÈçÏ£º
http://cms.mpi.univie.ac.at/vasp/vasp/HF_type_calculations.html
´ó¼ÒÒ»ÆðÌÖÂÛÒ»ÏÂHFÒÔ¼°ÔÓ»¯·ºº¯ÔÚVASPÖеÄÓ¦Óðɡ£
Ö÷ÒªµÄ²ÎÊý°üÀ¨
LHFCALC= .TRUE. | .FALSE.    £¨Õâ¸ö²ÎÊýÊDZØÐëµÄ£©

AEXX = [real] (fraction of exact exchange)
ALDAC= [real] (fraction of LDA correlation energy)
AGGAX= [real] (fraction of gradient correction to exchange)
AGGAC= [real] (fraction of gradient correction to correlation)

ENCUTFOCK= [real]
PRECFOCK= Low | Medium | Fast | Normal | Accurate
LMAXFOCK= [integer]                           
LMAXFOCKAE= [integer] (maximum L quantum number for accurate charge augmentation in HF routines)

HFSCREEN= [real]
LTHOMAS= .TRUE. | .FALSE.

NKRED= [integer]

NKREDX= [integer]  NKREDY= [integer]   NKREDZ= [integer]

EVENONLY= [logical]  ODDONLY= [logical]

´ó¼ÒÓÐÓ¦ÓÃvaspÖÐÌṩµÄHFºÍÔÓ»¯·ºº¯¼ÆËãµÄºÃµÄÀý×Ó£¬ÒÔ¼°¶ÔÉÏÊö²ÎÊýµÄÀí½â£¬»¶Ó­ÌÖÂÛ~

[ Last edited by uuv2010 on 2011-7-11 at 15:50 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

VASP first principle ±í½çÃæ¼ÆËã vasp¹âѧ
HSE & ÔÓ»¯º¯Êý ÔÓ»¯·ºº¯·½ÃæµÄÑо¿ vasp VASP blabla
µÚÒ»ÐÔÔ­Àí DFT+U£¬HSEµÈ ¸öÈËÊÕ²Ø

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
youzhizhe(½ð±Ò+3, 1STÇ¿Ìû+1): лл½»Á÷¡£ 2011-07-14 13:06:19
ÒýÓûØÌû:

¶ÔÓÚÔÓ»¯·ºº¯¼ÆËãbandµÄµÄÈöµãÎÊÌ⣬¼´ÈçÏÂÌû×ÓËùÊöµÄÆäÖеÄÒ»¸ö£º
http://muchong.com/bbs/viewthread.php?tid=2654952
¾ÍÎÒ×Ô¼º´ÖdzµÄÀí½â̸̸£º
- Add the points at the end of the KPOINTS file, but set the weights of these added k-points to 0.
-the number of the k-points used in the standard mesh PLUS the number of the k-points along the lines
-NKRED can not be used.
ÉÏÊöÈýµãÊÇ×îÖØÒªµÄ£¬µ±È»ÕâÑùÐèÒª×Ô¼º²úÉúbandËùÐèÒªµÄһϵÁÐkµã£¬²¢ÇÒ»á¸ø³öÈçϵľ¯¸æÐÅÏ¢£º
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect | | to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
Õâ¸öÐÅÏ¢ÖкìÉ«±ê¼ÇµÄÊÇÖØÒªµÄÌáʾ£¬¾ÍÊÇ˵ÕâÑùµÄÉèÖöÔÓÚHFÀàÐ͵ļÆËãÊÇÕýÈ·µÄ£¬¶ø¶ÔÓÚÆäËûµÄ±ÈÈç´¿DFTµÄ¼ÆËãÕâÑùµÄÉèÖÃÊÇÓÐÎÊÌâµÄ¡£
ËùÒÔÕâ¸ö¾¯¸æÐÅÏ¢²¢²»Óõ£ÐÄ¡£
ÕâÖÖ·½·¨×ö³öµÄbandÐèÒª½«Ç°ÃæÄÇЩÓÐÈ¨ÖØµÄKµãÈ¥µô£¬È»ºó²ÅÄÜ×ö³öÕýÈ·µÄbandͼ¡£

[ Last edited by uuv2010 on 2011-7-14 at 09:04 ]

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

22Â¥2011-07-13 18:32:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 35 ¸ö»Ø´ð
¶ÔÓÚÏÂÃæµÚÒ»¸öÎÊÌâÐüÉÍ50½ð±Ò£¬¸øÓè´ó¼ÒÈÏΪ×îºÏÀíµÄ´ð°¸ÌṩÕߣ¬»¶Ó­¸ù¾Ý×Ô¼ºµÄÀí½â½øÐÐÌÖÂÛ


ÏÈÌáÒ»¸öÎÊÌ⹩´ó¼ÒÌÖÂÛ£º
ÎÊÌâÒ»£º
¶ÔÓÚ¶ÔÓÚdµç×ÓµÄÌåϵ£¬LMAXFOCKÓ¦¸ÃÔõÑùÉèÖã¿
ÊÖ²áÉϵÄ˵Ã÷ÊÇ
LMAXFOCK  sets the maximum angular quantum number L for the augmentation of charge densities in Hartree-Fock type routines.
ÊDz»ÊǶÔÓÚdµç×ÓµÄÌåϵÐèÒªLMAXFOCK =2 £¿

[ Last edited by uuv2010 on 2011-7-22 at 21:47 ]
2Â¥2011-07-11 13:50:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¶ÔÓÚÏÂÃæÕâ¸öÎÊÌâÐüÉÍ50½ð±Ò£¬¸øÓè´ó¼ÒÈÏΪ×îºÏÀíµÄ´ð°¸ÌṩÕߣ¬»¶Ó­¸ù¾Ý×Ô¼ºµÄÀí½â½øÐÐÌÖÂÛ

ÔÚvaspÊÖ²áÖÐÌṩÁËÒ»¸öÀý×Ó

For metals and small gap semiconductors it is recommended to use.
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
ALGO = Damped ; TIME = 0.4
ENCUTFOCK = 0  ! omit flag for high quality calculations
NKRED     = 2  ! omit flag for high quality calculations

²»ÖªµÀÕâÀïΪʲôENCUTFOCK = 0£¬ NKRED     = 2 £¿ÎªÊ²Ã´²»ÐèÒªFOCK²¿·Ö£¿

[ Last edited by uuv2010 on 2011-7-22 at 19:32 ]
3Â¥2011-07-11 13:52:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
uuv2010(½ð±Ò+1):лл²ÎÓë
uuv2010(½ð±Ò+5): Êǵ쬴óÌåϵµÄÈ·ºÜºÄʱ£¬Ð¡Ìåϵ»¹¿ÉÒÔÊÔÒ»ÊÔ¡£¶àлÌáʾ£¡ 2011-07-11 20:51:25
zzy870720z(½ð±Ò+2): ÀÏǰ±²³öÂí£¬Ò»¸ö¶¥Á©£¬¹þ¹þ 2011-07-12 08:16:20
¹Ø¼üÊÇkµãµÄÉèÖá£
¼ÆËãdosºÍÄÜ´ø½á¹¹Ê±ºòµÄkµãµÄÉèÖá£
Èç¹ûkµãСÁËdosͼºÜÄÑ¿´£¬Èç¹ûkµã´óÁ˺ÜÄÑËã¡£
HSEµÄ¹Ø¼ü»¹ÊÇÌ«ºÄʱ
4Â¥2011-07-11 20:46:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
xuzhl8Â¥
2011-07-11 21:05   »Ø¸´  
uuv2010(½ð±Ò+1):лл²ÎÓë
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 324Çóµ÷¼Á +5 hanamiko 2026-03-26 6/300 2026-03-26 22:47 by fmesaito
[¿¼ÑÐ] 08¹¤Ñ§µ÷¼Á +13 Óû§573181 2026-03-20 20/1000 2026-03-26 21:22 by Óû§573181
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-03-26 3/150 2026-03-26 20:33 by cy128
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á£¬Ò»Ö¾Ô¸ÄÏÅ©083200ʳƷ¿ÆÑ§Ó빤³Ì +3 XQTJZ 2026-03-26 3/150 2026-03-26 20:17 by barlinike
[¿¼ÑÐ] 085701»·¾³¹¤³Ì£¬267Çóµ÷¼Á +4 minht 2026-03-26 4/200 2026-03-26 20:14 by barlinike
[¿¼ÑÐ] ²ÄÁϵ÷¼Á 5+4 ÏëÒªÒ»ºøÌÒ»¨Ë® 2026-03-25 10/500 2026-03-26 19:56 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ÉúÎïѧ 296 Çóµ÷¼Á +4 ¶ä¶ä- 2026-03-26 6/300 2026-03-26 19:01 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 292Çóµ÷¼Á +9 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-25 10/500 2026-03-26 16:27 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 289Çóµ÷¼Á +17 ˶ÐǸ° 2026-03-23 17/850 2026-03-26 16:18 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ ×Ü·Ö282 Ó¢ÓïÒ»62 Çóµ÷¼Á +7 18419759900 2026-03-25 7/350 2026-03-26 16:07 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 22 350 ±¾¿Æ985Çóµ÷¼Á£¬ÇóÀϵÇÊÕÁô +4 ÀîéóÄÐ003 2026-03-20 4/200 2026-03-26 16:05 by ÍÛÀ²À²À²xtj
[¿¼ÑÐ] µ÷¼Á310 +3 ÎÂÈáµÄÍí°² 2026-03-25 4/200 2026-03-25 23:16 by peike
[¿¼ÑÐ] »úеѧ˶×Ü·Ö317Çóµ÷¼Á£¡£¡£¡£¡ +4 Acaciad 2026-03-25 4/200 2026-03-25 19:59 by hanserlol
[¿¼ÑÐ] 302Çóµ÷¼Á +4 ½õÒÂÎÀÌÙ½· 2026-03-25 4/200 2026-03-25 16:29 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] ¿¼Ñл¯Ñ§308·ÖÇóµ÷¼Á +10 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 11/550 2026-03-25 10:23 by userper
[¿¼ÑÐ] Ò»Ö¾Ô¸ºÓ±±¹¤Òµ´óѧ0817»¯¹¤278·ÖÇóµ÷¼Á +7 jhybd 2026-03-23 12/600 2026-03-24 09:03 by jhybd
[¿¼ÑÐ] Çóµ÷¼Á +7 Ê®Èý¼ÓÓÍ 2026-03-21 7/350 2026-03-23 23:48 by ÈÈÇéɳĮ
[¿¼ÑÐ] ÇóÀÏʦÊÕÎÒ +3 zzh16938784 2026-03-23 3/150 2026-03-23 12:56 by ztnimte
[¿¼ÑÐ] ʯºÓ×Ó´óѧ£¨211¡¢Ë«Ò»Á÷£©Ë¶²©Ñо¿Éú³¤ÆÚÕÐÉú¹«¸æ +3 Àî×ÓÄ¿ 2026-03-22 3/150 2026-03-22 21:01 by ÔõôÊÍ»³
[¿¼ÑÐ] ²ÄÁÏ 271Çóµ÷¼Á +5 Õ¹ÐÅÔÃ_ 2026-03-21 5/250 2026-03-21 17:29 by ѧԱ8dgXkO
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û