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chaizhm: ½ð±Ò+5, лл~ 2013-04-02 08:19:34
Àý×ÓÖеÄHSE06ÊÇ¶ÔÆøÏàÖеÄÒ»¸öNeÔ­×Ó×ö¼ÆË㣬²ÉÓÃÁËMT·½·¨Ïû³ýÁËÖÜÆÚÐԱ߽çÌõ¼þ£¬´ËNeÔ­×ÓÓëÆä¾µÏñµÄ×÷ÓÃÒ²Ïû³ýÁË£¬ËùÒÔ²»ÐèÒªtruncated potential. Äã×ö¹ÌÌ弯Ë㣬ÄãµÄºÐ×ÓÖеÄKohn-Sham¹ìµÀ»áÓëÖÜΧµÄ¾µÏñºÐ×ÓÖеĹìµÀ×÷ÓÃ(Hartree potential)£¬µ«ÊǺÜÔ¶µÄÔ­×Ó¼äµÄ¹ìµÀ×÷ÓúÜÈõ£¬Òò´ËÒª½Ø¶Ï£¬Òò´ËÒªÓÃtruncated potential¡£»òÕßshort rangeÀàÐ͵Äpotenital.

For example in a HSE06 calculation:
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 200
      ADDED_MOS 20    //Ôö¼Ó¿Õ¹ìµÀÊýÁ¿¡£×¢ÒâÈç¹ûÊÇLSD£¬¾ÍҪд 20 20·Ö±ðÊÇupºÍdownµÄ¿Õ¹ìµÀ
      SCF_GUESS ATOMIC
      &SMEAR            // ¶Ô½ðÊôºÍ°ëµ¼ÌåÒªsmear¹ìµÀµÄÕ¼¾Ý
         WINDOW_SIZE  0.1
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL
      &XWPBE
        SCALE_X -0.25
        SCALE_X0 1.0
        OMEGA 0.11
      &END
      &PBE
        SCALE_X 0.0
        SCALE_C 1.0
      &END PBE
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-10
          EPS_SCHWARZ_FORCES 1.0E-5
        &END
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE SHORTRANGE  //±ê×¼HSE06ʹÓÃshortrange potential£¬½Ø¶ÏϵÊýomega=0.11
          OMEGA 0.11
        &END
        &MEMORY
          MAX_MEMORY  512
        &END
        FRACTION 0.25
      &END HF
    &END XC
    &PRINT
        &PDOS     // ´òÓ¡density of states
        &END PDOS
        &MO        // ´òÓ¡¹ìµÀÕ¼¾Ý
           OCCNUMS .TRUE.
        &END MO
    &END PRINT
6Â¥2013-04-02 03:49:00
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sunshoutian168

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ÎÚÂåÍÐÆ·: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2013-01-03 14:48:23
chaizhm: ½ð±Ò+2, лл~ 2013-04-02 08:18:46
¿ÉÒÔËã´øÏ¶£¬ ²Î¿¼manualÀïµÄ  DFT ²¿·ÖµÄ print£¬ ¿ÉÒÔÊä³ö DOS¡£
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Ilovechemistry
2Â¥2013-01-03 13:38:16
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ÒýÓûØÌû:
2Â¥: Originally posted by sunshoutian168 at 2013-01-03 13:38:16
¿ÉÒÔËã´øÏ¶£¬ ²Î¿¼manualÀïµÄ  DFT ²¿·ÖµÄ print£¬ ¿ÉÒÔÊä³ö DOS¡£
µ«ÊÇ band structure ¿ÉÄܲ»ÄܼÆË㣬 ÒòΪcp2kÊǵ¥KµãµÄ£¬Ã»ÓжàKµã¹¦ÄÜ
ÏëËãband structureµÄ»°¿ÉÒÔÓà CPMD£¬ VASP µÈµÈ ºÜ¶àÈí¼þ¶¼¿ÉÒÔ

ÎÒÓ¡ÏóÖÐÓÃvaspÖ»ÓÐËã·Ö×ӲſÉÒÔÓõ¥kµã£¬cp2kÓõ¥kµãËã¹ÌÌ壬¶Ô¹ÌÌåµÄ½á¹¹ÓÐʲôҪÇóô
3Â¥2013-01-03 14:42:39
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sunshoutian168

Òø³æ (СÓÐÃûÆø)

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chaizhm: ½ð±Ò+1, лл~ 2013-04-02 08:19:10
ÒªÇó¾ÍÊÇ  ÓôóµÄ supercell  ¼õÉÙ kµãµÄÓ°Ïì
Ilovechemistry
4Â¥2013-01-07 16:51:33
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