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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
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Ilovechemistry
2Â¥2013-01-03 13:38:16
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2Â¥: Originally posted by sunshoutian168 at 2013-01-03 13:38:16
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3Â¥2013-01-03 14:42:39
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sunshoutian168

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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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4Â¥: Originally posted by sunshoutian168 at 2013-01-07 16:51:33
ÒªÇó¾ÍÊÇ  ÓôóµÄ supercell  ¼õÉÙ kµãµÄÓ°Ïì

ÎÒ»¹ÏëÎÊһϣ¬Ëã¾§ÌåµÄʱºòpotentialÓÃÄĸö°¡¡£ÎÒÓÃtest ÀïÃæµÄexample²âÊÔ£¬ÎÒÑ¡ÁËQSÀïÃæNE-hybrid-HSE06-lda.inp×÷ΪÀý×Ó¼ÆË㣬¾ÍÊÇ°ÑÆäÖеÄSUBSYSÑ¡ÏîµÄPeriodic ´ÓNONE¸Ä³ÉÁËXYZ£¬ÒÔ¼°POISSONµÄPeriodic´ÓNONE¸Ä³ÉµÄXYZ£¬solver¸Ä³ÉÁËperiodic¡£µ«ÊÇÊä³öÎļþÓÐÒ»¾ä¾¯¸æ£º
*** 11:46:40 WARNING in hfx_types:hfx_create_neighbor_cells Periodic    ***
*** Hartree Fock calculation requested without use of a truncated       ***
*** potential. This may lead to unphysical total energies. Use a        ***
*** truncated  potential to avoid possible problems. hfx_types.F line   ***
*** 1348                                                                ***

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5Â¥2013-01-30 12:53:09
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ChemiAndy

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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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xiazf1406

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ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2014-03-19 20:28:33
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7Â¥2014-03-19 11:31:05
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ll385113236

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2Â¥: Originally posted by sunshoutian168 at 2013-01-03 13:38:16
¿ÉÒÔËã´øÏ¶£¬ ²Î¿¼manualÀïµÄ  DFT ²¿·ÖµÄ print£¬ ¿ÉÒÔÊä³ö DOS¡£
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