²é¿´: 7060  |  »Ø¸´: 8

Prettyswan

ľ³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾×ªÌû¡¿POTCARÎļþÏê½â ÒÑÓÐ8È˲ÎÓë

½üÆÚ£¬ÎÒ¶ÔPOTCARµÄ¸ñʽÓеããȻ£¬ÔÚСľ³æÂÛ̳ÉÏҲûÓÐÕÒµ½¶ÔÓÚPOTCARµÄ½â¶Á¡£½ñÌìÎÒÔÚhttp://blog.chinaunix.net/u2/65114/showart_574445.htmlÕÒµ½ÁËÒ»¸ö¹ØÓÚPOTCARÏê½âµÄ²©ÎÄ£¬×ªÀ´¸ø´ó¼Ò¹²Í¬Ñ§Ï°£¬ÏÂÃæÊDz©ÎÄÈ«ÎÄ£º
ÒýÓûØÌû:
VASPØÍÊÆÎļþPOTCARÏê½â
  POTCAR ØÍÊÆÎļþ¿ÉÒÔÀí½âΪ·Ö×ÓÁ¦Ñ§Ä£ÄâÖеÄÁ¦³¡Îļþ£¬µ«°üÀ¨µÄÐÅÏ¢¸ü¶à¡£VASP4.6½«¸÷ÔªËØÓÅ»¯µÄINCARÀïµÄ²ÎÊýÒ²°üÀ¨ÔÚÕâÀïÁË£¬×÷Ϊ֧³ÖPRECµÄȱʡѡÔñ¡£Í¨³£¸÷ÔªËØµÄPOTCARÒѾ­°üÀ¨ÔÚÈí¼þ°üÀïÁË
  ÎÒÃÇÖ»ÐèÒª°´ÕÕPOSCARÀïµÄ˳Ðò£¬½«¸÷ÔªËØµÄPOTCAR°´Ë³ÐòÁ¬½ÓÆðÀ´¾Í¿ÉÒÔÁË£¬ÈçÒÔÏÂÃüÁ
  cat file1 file2 file3 > POTCAR

  Èí¼þ°ü×Ô´øµÄ¾ø´ó¶àÊýØÍÊÆÊdz¬ÈíØÍÊÆ£¨US-PP£©ÁË£¬µ«²»ÉÙÔªËØÓÐÁ½¸ö°æ±¾£¬ÈçºÎÑ¡È¡ÄØ£¿
  Ò»¸ö¼òµ¥µÄ°ì·¨ÊÇ¿´ºó׺£º±ê×¼µÄûÓкó׺ _h Ó²Ò»µã _s ÈíÒ»µã¡£_pv,_sv,_d ¾ÍÊÇ˵semi-coreµÄp,s»òÕßdÒ²µ±×ö¼Û̬´¦ÀíÁË¡£Èç¹ûÊÇÊý×ֵϰ£¬±íʾµÄ¿ÉÄÜÊDz»Í¬µÄ°ë¾¶½Ø¾à¡£

  Ò²¿ÉÒԲο¼¸÷°æ±¾Í¬Ä¿Â¼ÏµÄV_RHFIN file¡¢PSCTR file£¬ÕâÁ½¸öÎļþ¸æÖª¸Ã°æ±¾µÄØÍÊÆÊÇÈçºÎÉú³ÉµÄ¡£±ÈÈ磺
  V_RHFIN file
  Sc: 6p d2 s1
   8 21. .002000 44.95590 125. .25E-05 .300 200FCA 12.00000
   .7 1.0 0
   1.0 .0 .5 -320.8847 2.0000
   2.0 .0 .5 -34.4217 2.0000
   2.0 1.0 1.5 -28.2366 6.0000
   3.0 .0 .5 -3.7944 2.0000
   3.0 1.0 1.5 -2.2591 6.0000
   3.0 2.0 2.5 -.1113 2.0000
   4.0 .0 .5 -.2699 1.0000
   4.0 3.0 2.5 -.1000 .0000
  µÚÒ»ÐÐÊÇ×¢ÊÍÐУ¬¸ø³ö»ù±¾µÄÐÅÏ¢
  µÚ¶þÐÐÊÇ×îÖØÒªµÄ¿ØÖÆÐÐ
   8 21. .00 2000 44.95590 125. .25E-05 .300 200 F CA 12.00000
   J Z XION N AM H DELRVR PHI NC1 | CH QCOR |   GREEN

  J - ¹ìµÀÊý
  Z - Ô­×ÓÐòÊý
  XION - Àë×Ó»¯³Ì¶È Ò»°ãÉèΪ0
  N - ¸ñµãÊý
  AM - Ô­×ÓÖÊÁ¿
  H - ¾ö¶¨¸ñµã¼ä¾à
  DELRVR - ×ÔÇ¢ÊÕÁ²±ê×¼
  PHI - ÏßÐÔÄâºÏ²ÎÊý
  NC1 - ×î´ó×ÔǢѭ»·´ÎÊý
  GREEN - ÊÇ·ñ´æÔÚ³õʼµÄÊÆ
  CH - ½»»»Ïà¹ØÄÜ(XC)ÀàÐÍ
   Slater-XC
   HL Hedin Lundquist (1971)
   CA Ceperly and Alder parameterized by J.Perdew and Zunger
   WI Wigner interpolation
   PB Perdew -Becke
   PW Perdew -Wang 86
   LM Langreth-Mehl-Hu
   91 Perdew -Wang 91
  QCOR - ·Ç¼Û¼üµç×ÓÊý£¨core electrons£©
  µÚÈýÐпªÊ¼ÊÇÿ¸ö¹ìµÀµÄ¾ßÌå²ÎÊý£¬ÒÀ´ÎΪn l j(=l¡À1/2)¡¢Ô­×Ó¹ìµÀÄÜ¡¢Õ¼ÓÐÂÊ

  PSCTR file of LDA/H1.25
   TITEL = US H
   LULTRA = T use ultrasoft PP ?
   RWIGS = 0.57 nn distance ! Wigner-Seitz radius

   RCLOC = .65
   NE = 100
   LCOR = .TRUE.
   QCUT = -1
   RMAX = 3.0 ! core radius for proj-oper

   Description
   l E TYP RCUT TYP RCUT(cutoff radius)
   0 0 15 0.80 23 1.25
   0 0.5 15 0.80 23 1.25
   1 -0.2 15 0.80 23 1.25
  ×îÖØÒªµÄµØ·½ÉÏÃæÒѾ­ÓÃÑÕÉ«±ê³öÀ´À²£º£©
  ËµÃ÷һϣ¬TYPÊÇÖ¸ØÍÊÆµÄÀàÐÍ,RCUTÊǰ뾶½Ø¾à£¬TYP¿ÉÈ¡µÄÖµÈçÏ£º
  ÕýÔò
  1 BHS
  2 TM
  3 VAN
  6 XNC
  7 RRKJ wave function possibly with node
  15 RRKJ wave function strictly no node
  ·ÇÕýÔò +8

  ×îºóÒ»¸öÎÊÌâÊÇLDA or GGA¡£Ã²ËÆÃ»Óж¨ÂÛĿǰ¡£
  Õâ¸ö×îºÃÊÇÁ½¸öÒ»Æð×ö×ö¿´À²¡£»òÕß¿´ÎÄÏ×±ðÈËÑéÖ¤¹ýÄĸöÊý¾ÝºÃ¡£
  Æäʵ¾Ý˵Ŀǰ×îºÃµÄÊÇPAW(P.E.Blochl,Phys.Rev.B 50,17953(1994).,Phys.Rev.B 59,1758(1999))¡£

Ô­ÎĵØÖ· http://new.quantumchemistry.net/ ... dPAW/200512/99.html

Ï£Íû´ó¼ÒÄÜÔÚ×Ô¼ºµÄÀí½â»ù´¡ÉÏ£¬ËµËµ×Ô¼ºµÄÀí½â£¬ºÃºÃ½»Á÷½»Á÷¡£

[ Last edited by Prettyswan on 2010-11-17 at 18:22 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

ÄÉÃ×¼¼ÊõÓëÄÜÔ´¼°Ä£Äâ VASP ѧϰ×ÊÁÏ VASP×ÊÁÏ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

wuli8

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

¡­¡­¡­¡­

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡­¡­¡­¡­
2Â¥2010-11-17 20:15:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunyang1988

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÄÌÎô°¡ÄÌÎô£¡
ÐÄÖ®ËùÏòÎÞ¾åÎÞ»Ú
3Â¥2010-11-17 21:16:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zzy870720z

ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

Ö§³Öһϣ¬Õ¼Â¥Ñ§Ï°
²©Ñ§¡¢ÉóÎÊ¡¢É÷˼¡¢Ã÷±æ¡¢óÆÑ§
4Â¥2010-11-17 21:28:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liushaking

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

ÇÚ¿ìµã¾ÍºÃÁË
5Â¥2011-03-05 10:22:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bingmou

½ð³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÆäʵÕâÆªÎÄÕÂÀïÃæËµµÄÔÚÊÖ²áÀïÃæ¶¼ÓÐ
6Â¥2011-03-05 17:20:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
7Â¥2011-04-09 10:29:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
8Â¥2013-11-26 16:13:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
9Â¥2013-11-26 17:05:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Prettyswan µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 286Çóµ÷¼Á +4 Faune 2026-03-21 4/200 2026-03-21 13:22 by zhukairuo
[¿¼ÑÐ] ²ÄÁÏ 271Çóµ÷¼Á +3 Õ¹ÐÅÔÃ_ 2026-03-21 3/150 2026-03-21 10:17 by ÍõЦÓîÒ»¶¨ÊÇÑо
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085700×ÊÔ´Óë»·¾³×Ü·Ö308Çóµ÷¼Á +6 īīĮ 2026-03-20 6/300 2026-03-21 09:23 by ÌìÇàµÈÑÌÓê
[¿¼ÑÐ] 303Çóµ÷¼Á +5 î£08 2026-03-17 7/350 2026-03-21 03:11 by JourneyLucky
[¿¼ÑÐ] 299Çóµ÷¼Á +6 ¡÷С͸Ã÷* 2026-03-17 6/300 2026-03-21 02:42 by JourneyLucky
[¿¼ÑÐ] 083200ѧ˶321·ÖÒ»Ö¾Ô¸ôßÄÏ´óѧÇóµ÷¼Á +3 innocenceF 2026-03-17 3/150 2026-03-21 02:35 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖйúʯÓÍ´óѧ£¨»ª¶«£© ±¾¿ÆÆë³¹¤Òµ´óѧ +3 ʯÄÜΰ 2026-03-17 3/150 2026-03-21 02:22 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí²ÄÁÏ305·ÖÇóµ÷¼Á +6 ÏëÉϰ¶µÄÀðÓã 2026-03-18 7/350 2026-03-21 01:03 by JourneyLucky
[¿¼ÑÐ] 271²ÄÁϹ¤³ÌÇóµ÷¼Á +8 .6lL 2026-03-18 8/400 2026-03-21 00:58 by JourneyLucky
[¿¼ÑÐ] 274Çóµ÷¼Á +10 S.H1 2026-03-18 10/500 2026-03-20 23:51 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +4 @taotao 2026-03-19 4/200 2026-03-20 22:14 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏѧ˶297ÒѹýËÄÁù¼¶Çóµ÷¼ÁÍÆ¼ö +11 adaie 2026-03-19 11/550 2026-03-20 21:30 by laoshidan
[¿¼²©] ÕÐÊÕ²©Ê¿1-2ÈË +3 QGZDSYS 2026-03-18 3/150 2026-03-20 11:58 by ßÉßÉßÉßɽÐ
[¿¼ÑÐ] Çóµ÷¼Á +3 °µÓ¿afhb 2026-03-16 3/150 2026-03-20 00:28 by ºÓÄÏ´óѧУÓÑ
[ÂÛÎÄͶ¸å] ÉêÇë»Ø¸åÑÓÆÚÒ»¸öÔ£¬±à¼­Í¬ÒâÁË¡£µ«ÏµÍ³ÉϵÄʱ¼äû±ä£¬¸ø±à¼­ÓÖдÓʼþÁË£¬Ã»»Ø¸´ 10+3 wangf9518 2026-03-17 4/200 2026-03-19 23:55 by babero
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +4 z1z2z3879 2026-03-14 6/300 2026-03-19 17:18 by fei626-918
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Ð÷ÐÒÓë×Ó 2026-03-17 6/300 2026-03-19 13:27 by houyaoxu
[¿¼ÑÐ] 0703»¯Ñ§ 305Çóµ÷¼Á +4 FY_yy 2026-03-14 4/200 2026-03-19 05:54 by anny19840123
[¿¼ÑÐ] 0854£¬¼ÆËã»úÀàÕÐÊÕµ÷¼Á +3 ºúÀ±ÌÀ·ÅÌÇ 2026-03-15 6/300 2026-03-18 12:09 by Éϰ¶Éϰ¶¡­¡­..
[¿¼ÑÐ] 283Çóµ÷¼Á +3 Ìý·ç¾ÍÊÇÓꣻ 2026-03-16 3/150 2026-03-17 07:41 by ÈÈÇéɳĮ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û