²é¿´: 1599  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

Emerald01

гæ (³õÈëÎÄ̳)

[½»Á÷] ÇóÖú£ºvasp¼ÆËãrutile TiO2µÄµç×ÓDOSʱ£¬ÎªºÎµ¥°ûºÍsupercellµÄ½á¹û²»Ò»Ñù£¿ ÒÑÓÐ2È˲ÎÓë

ÎÒÒ»°ã¶¼ÊÇÓõ¥°ûÀ´¼ÆËãµç×Ódos¡£Õâ´ÎÒòΪÏë¿´Ò»¸öÌØ¶¨µÄ¾§¸ñdistortion¶ÔrutileµÄÓ°Ï죬¶øÕâ¸ödistortionÐèÒªÔÚÒ»¸ö2*2*2µÄsupercellʵÏÖ£¬ËùÒÔÎҾͳ¢ÊÔÓÃÒ»¸ösupercellÀ´ËãdosÁË¡£
ÓÅ»¯µÄµ¥°ûÕ¹¿ª³É2*2*2µÄsupercell£¨Õâ¸ösupercellûÓÐÈκÎdistortion£¬ÎÒÊÇÏë¿´Ò»¿´µ¥°ûºÍ8±¶µÄsupercellµÃµ½µÄ¶«Î÷ÊDz»ÊÇÒ»Ñù£©£¬¿ªÊ¼¼ÆË㣬Ïë׎á¹ûÓ¦¸ÃºÍµ¥°û³öÀ´µÄûÓÐÊ²Ã´Çø±ð°¡£¨ÎÒ¾õµÃdosµÄÖµÓ¦¸Ã´óÔ¼ÊÇ8±¶£¬³ý´ËÖ®Íâ·Ö²¼Ó¦¸ÃÃ»É¶Çø±ð£©£¬µ«ÊÇÆæ¹ÖµÄÊÇsupercell²úÉúµÄdosºÜÃ÷ÏÔµÄÉÙÁËÒ»¸ö¸ßÄܼ¶µÄconduction band peak£¬ÎÒ²»ÖªµÀÊÇÕ¦»ØÊ¡£±È½Ïµ¥°ûºÍsupercellµÄÇø±ð£¬Ö»ÓÐkpointµÄÃܶȵÍÁËÒ»±¶£¬ÕâÓ¦¸ÃÊÇûÓÐÎÊÌâµÄ£¬ÒÔÏÂÊÇÎÒ¶ÔÕâ¸ö³¬°ûµÄ¼ÆËãÎļþ
£¨1£©ÏÈÒÔ4*4*4µÄ K point ÓÅ»¯½á¹¹£¬½ø¶øµÃµ½chgcar
INCAR:
SYSTEM = rutile Relax
ISTART = 0
ICHARG = 2
ENCUT  = 500
PREC   = Accurate
NELMIN = 4           #  do a minimum of four electronic steps
NELM   = 40          #  maximum of 40 electronic steps
EDIFF  = 1E-8
EDIFFG = -1E-6        #  high accuracy
ADDGRID = .TRUE.
IBRION =  -1
ISMEAR  = 0
SIGMA = 0.05
LREAL  = .False.
LWAVE  = .False.
LPLANE = .TRUE.   
NPAR   = 8       # twice the number of nodes
------------------------------------------------------------------------------
(2) ¿½±´chgcarµ½ÐÂdirectory£¬Ôö¼ÓKPOINT µ½ 11*11*11
INCAR

SYSTEM = rutile Relax
ISTART = 0
ICHARG = 11
ENCUT  = 500
PREC   = Accurate
NELMIN = 4           #  do a minimum of four electronic steps
NELM   = 40          #  maximum of 40 electronic steps
EDIFF  = 1E-8
EDIFFG = -1E-6        #  high accuracy
ADDGRID = .TRUE.
IBRION =  -1
ISMEAR  = 0
SIGMA = 0.05
LORBIT = 10
#EMIN = -15
#EMAX = 15
#NEDOS = 1000
LREAL  = .False.
LWAVE  = .False.
LPLANE = .TRUE.      
NPAR   = 8       # twice the number of nodes
-----------------------------------------------------------------------
µ¥°ûµÄ¼ÆËãºÍÉÏÃæÒ»Ñù£¬³ýÁËKPOINT ·Ö±ðÊÇ8*8*8 ºÍ 21*21*21£¬ÎÒÒ²¸Ä¹ýISMEAR µ½-1£¬Ä¾ÓÐɶ±ä»¯¡£Á½¸öϵͳÄÚÁ¦¶¼ÊÕÁ²µÄºÜС£¬ÊÇÓÅ»¯µÄºÜºÃµÄ½á¹¹¡£¶þÕßµÄÄÜÁ¿ÊÇ7.999±¶£¬·Ç³£ºÃµÄ8±¶¹ØÏµ¡£¸½¼þÖиø³öÁËÔª°ûºÍsupercellµÄ±È½Ï£¬ºÜÃ÷ÏÔ£¬×îÉÏÃæµÄÒ»¸öpeakÔÚ³¬°û¼ÆËãÖв»¼ûÁË
±¾È˲ËÄñ£¬ÊµÔÚÊÇÏë²»³öÀ´Ê²Ã´µØ·½²»¶ÔÁË£¬Íû¸ßÈËÖ¸µã£¬Ð»Ð»À²!

ÇóÖú£ºvasp¼ÆËãrutile TiO2µÄµç×ÓDOSʱ£¬ÎªºÎµ¥°ûºÍsupercellµÄ½á¹û²»Ò»Ñù£¿
dos_rutile.png
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ʧ°ÜµÄ·ÈË

ľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
4Â¥: Originally posted by jpchou at 2014-11-26 03:40:40
à¸~ÎÒ¿´µ½ÁË
ÄãËùÖ^µÄ²»Ò»Ö嵀 peak ÊÇÔÚ fermi level ÒÔÉÏѽ
ÄÇÖ»Êdž샵ÄÒòžéÄã band ½oµÄ²»‰ò¶à
ÄãÈôÊÇÔÚ 1x1x1 unit cell DOS Ó‹ËãÖÐ
°Ñ NBAND ¼Ó´óÔS¶à
ÄÇ‚€²»Ò»Ö嵀 peak ¾Í•þ³ö¬FÁË

ÄãÊÇ˵NBANDСÁË£¬µ¼ÖÂÖ»ÄÜÑ¡ÔñÐÔ³öÏÖ¼¸¸öpeak£¿
insist what you insist, donot give up
5Â¥2014-11-26 08:19:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÄãÊÇÖ±½Ó®‹ DOSCAR †á?
߀ÊÇ PROCAR?
2Â¥2014-11-25 16:05:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Emerald01

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by jpchou at 2014-11-25 16:05:27
ÄãÊÇÖ±½Ó®‹ DOSCAR †á?
߀ÊÇ PROCAR?

Á½¸öϵͳ¶¼ÊÇdoscar»­³öÀ´µÄ(ÓÃsplit_dos½Å±¾»­µÄdos0)£¬Ó¦¸ÃÊÇtotal dos°É£¿ÇëÖ¸½Ì
3Â¥2014-11-26 01:20:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ljw4010: ½ð±Ò+1, лл½»Á÷£¡ 2014-11-26 14:22:39
à¸~ÎÒ¿´µ½ÁË
ÄãËùÖ^µÄ²»Ò»Ö嵀 peak ÊÇÔÚ fermi level ÒÔÉÏѽ
ÄÇÖ»Êdž샵ÄÒòžéÄã band ½oµÄ²»‰ò¶à
ÄãÈôÊÇÔÚ 1x1x1 unit cell DOS Ó‹ËãÖÐ
°Ñ NBAND ¼Ó´óÔS¶à
ÄÇ‚€²»Ò»Ö嵀 peak ¾Í•þ³ö¬FÁË
4Â¥2014-11-26 03:40:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 302Çóµ÷¼Á +9 ºôºôºô¡£¡£¡£¡£ 2026-03-17 9/450 2026-03-18 09:34 by zhukairuo
[¿¼ÑÐ] 268Çóµ÷¼Á +6 ¼òµ¥µã0 2026-03-17 6/300 2026-03-18 09:04 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] 304Çóµ÷¼Á +9 СÐÜjoy 2026-03-14 9/450 2026-03-18 04:33 by anny19840123
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +5 Ð÷ÐÒÓë×Ó 2026-03-17 5/250 2026-03-17 16:40 by laoshidan
[¿¼ÑÐ] 274Çóµ÷¼Á +5 ʱ¼äµã 2026-03-13 5/250 2026-03-17 07:34 by ÈÈÇéɳĮ
[¿¼ÑÐ] 0854¿ØÖƹ¤³Ì 359Çóµ÷¼Á ¿É¿çרҵ +3 626776879 2026-03-14 9/450 2026-03-16 17:42 by 626776879
[¿¼ÑÐ] 318Çóµ÷¼Á +3 Yanyali 2026-03-15 3/150 2026-03-16 16:41 by houyaoxu
[¿¼ÑÐ] 070303Ò»Ö¾Ô¸Î÷±±´óѧѧ˶310ÕÒµ÷¼Á +5 dÈçÔ¸Éϰ¶ 2026-03-12 8/400 2026-03-16 15:19 by peike
[¿¼ÑÐ] 277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á +3 ×ÔÓɼå±ý¹û×Ó 2026-03-16 3/150 2026-03-16 14:10 by ÔËÆøyunqi
[¿¼ÑÐ] 0856ר˶279Çóµ÷¼Á +5 ¼ÓÓͼÓÓÍ£¡? 2026-03-15 5/250 2026-03-15 11:58 by 2020015
[¿¼ÑÐ] ¡¾0703»¯Ñ§µ÷¼Á¡¿-Ò»Ö¾Ô¸»ªÖÐʦ·¶´óѧ-Áù¼¶475 +5 Becho359 2026-03-11 5/250 2026-03-14 11:35 by ŶŶ123
[¿¼ÑÐ] 0703»¯Ñ§Ò»Ö¾Ô¸211 ×Ü·Ö320Çóµ÷¼Á +5 Â꿨°Í¿¨°¡¹þ 2026-03-11 5/250 2026-03-13 21:40 by JourneyLucky
[¿¼ÑÐ] £¨081700£©»¯Ñ§¹¤³ÌÓë¼¼Êõ-298·ÖÇóµ÷¼Á +12 11À²À²À² 2026-03-11 35/1750 2026-03-13 21:25 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤085600µ÷¼ÁÇóÀÏʦÊÕÁô +9 jiaanl 2026-03-11 9/450 2026-03-13 20:22 by JourneyLucky
[¿¼ÑÐ] ¿¼Ñе÷¼Á +4 ·Ò´ï46 2026-03-12 4/200 2026-03-13 16:04 by ruiyingmiao
[¿¼ÑÐ] Ò»Ö¾Ô¸211»¯Ñ§Ñ§Ë¶310·ÖÇóµ÷¼Á +8 ŬÁ¦·Ü¶·112 2026-03-12 9/450 2026-03-13 15:41 by JourneyLucky
[¿¼ÑÐ] 295Çóµ÷¼Á +3 Сذ×ÐÖ­ 2026-03-12 3/150 2026-03-13 15:17 by vgtyfty
[¿¼ÑÐ] ¹¤¿Æµ÷¼Á +4 Jiang191123£¡ 2026-03-11 4/200 2026-03-13 15:15 by Miko19
[¿¼ÑÐ] 277Çóµ÷¼Á +4 anchor17 2026-03-12 4/200 2026-03-13 11:15 by °×Ò¹ÓÆ³¤
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û