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[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
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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

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