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buct2010

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[½»Á÷] VASPÒ»´ÎÐÔÓÅ»¯ÈñîÑ¿óTiO2¾§¸ñ³£Êýʱ³ö´í£¡£¡

ÎÒÔÚÓÅ»¯ÈñîÑ¿ó½á¹¹£¨anatase£©µÄTiiO2ʱÓöµ½ÁËÎÊÌ⣬ÔËÐкóµÄ´íÎóÌáʾÈçÏ£º
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.      60

VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix       3

µÚÒ»Ïî˵µ¹¸ñ×ÓÓëKµã²»ÊÇͬһÖÖ¸ñ×Ó£»µÚ¶þÏî˵Ðýת¾ØÕóÖÐÓзÇÕûÊýÔ­×Ó¡£Ö®ºóÎÒ¼ì²éÁËPOSCAR£¬Ô­°û»ùʸºÍÔ­×Ó×ø±ê¶¼ÊǶԵġ£ÕâÀïµÄINCARºÍKPOINTSÎļþÓëÎÒÓÅ»¯½ðºìʯTiO2¾§¸ñ³£Êý£¨Ò»´ÎÐÔÓÅ»¯£©Ê±µÄÒ»Ñù£¬Ò²Ó¦¸ÃûÎÊÌâ¡£

ËùÒÔÎÒ°ÑÊäÈëÎļþ¶¼Õ³¹ýÀ´ÁË£¬Çë´óÏÀ¿´¿´ÄĸöµØ·½³ö´íÁË¡£

INCAR

SYSTEM=TiO2-a

   ISTART=0

   ICHARG=2

   ISMEAR=-5

   ENCUT=400

   EDIFF=0.1E-06

   EDIFFG=0.1E-03

   NSW=200   

   IBRION=2   

   ISIF=3

   POTIM=0.2

   PREC=Accurate



KPOINTS

Automatic Generation

0

Monkhorst-Pack

4  4   6

0  0   0



POSCAR

TiO2-a

3.776

-0.5    0.5     1.2560911

0.5    -0.5     1.2560911

0.5     0.5    -1.2560911

4 2

Direct

0.2079999999999999   0.2079999999999999  -0.0000000000000000

0.9579999999999997   0.4579999999999998   0.4999999999999999

0.5420000000000002   0.0420000000000000   0.5000000000000000

0.7920000000000000   0.7920000000000000   0.9999999999999999

0.0000000000000000   0.0000000000000000   0.0000000000000000

0.7499999999999999   0.2500000000000000   0.4999999999999999

[ Last edited by buct2010 on 2011-4-16 at 20:08 ]
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buct2010

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2Â¥2011-04-15 15:16:38
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cavediger

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franch(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-04-15 20:38:35
ÒýÓûØÌû:
Originally posted by buct2010 at 2011-04-15 09:05:06:
ÎÒÔÚÓÅ»¯ÈñîÑ¿ó½á¹¹£¨anatase£©µÄTiiO2ʱÓöµ½ÁËÎÊÌ⣬ÔËÐкóµÄ´íÎóÌáʾÈçÏ£º
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattic ...

½á¹¹ºÍKPOINT²»ºÍгÁË....
3Â¥2011-04-15 15:18:41
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buct2010

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ÒýÓûØÌû:
Originally posted by cavediger at 2011-04-15 15:18:41:
½á¹¹ºÍKPOINT²»ºÍгÁË....

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4Â¥2011-04-15 15:29:47
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cavediger

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buct2010(½ð±Ò+3): ллŶ£¬ÎҸijÉ5 5 5¾ÍºÃÁË¡£ÎÊÌâ½â¾öÁË¡£ 2011-04-15 15:41:54
zzy870720z(½ð±Ò+1): лл½»Á÷ 2011-04-15 17:05:39
ÒýÓûØÌû:
Originally posted by buct2010 at 2011-04-15 15:29:47:
Êǵģ¬ºÇºÇ¡£ÎҵĽṹÊÇÓÃMSµ¼³öÀ´µÄÔ­°û¡£ÎÒ»¹¼ì²é¼ì²éÁËÒ»±é£¬»ùʸºÍ×ø±ê¶¼¶ÔµÄ°¡¡£Âé·³Äã×Ðϸ¿´¿´ÎÒһ¥µÄÌû×Ó£¬ÕÒÕÒ½â¾ö°ì·¨°É¡£

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5Â¥2011-04-15 15:36:09
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buct2010

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ÎҸijÉ5 5 5¾ÍºÃÁË¡£ÎÊÌâ½â¾öÁË
6Â¥2011-05-06 08:43:06
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franch(½ð±Ò+2): ллָµã 2011-05-06 15:26:35
ÒýÓûØÌû:
Originally posted by buct2010 at 2011-05-06 08:43:06:
ÎҸijÉ5 5 5¾ÍºÃÁË¡£ÎÊÌâ½â¾öÁË

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