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louazhao(½ð±Ò+2): ллguangping´ó¸çÒ»Ö±ÒÔÀ´µÄ°ïÖú¡£ÕæµÄºÜ¸Ðл¡£ÔÚÎÒѧϰ·ÉÏÓÐÄãµÄ°ïÖú¡£ 2011-05-07 21:30:06
mazuju028(½ð±Ò+1, 1STÇ¿Ìû+1): лл½»Á÷ 2011-05-08 12:48:49
ÒýÓûØÌû:
Originally posted by louazhao at 2011-05-06 08:31:25:
×î½üÔÚÓÃsiesta£¬µ«ÊÇÓÅ»¯µ½ÓлúÎÈç°±»ùËáµÄʱºò£¬Á¦ÊÕÁ²µÄºÜÂý£¬²¢ÇÒÁ¦×ÜÊÇÌøÔ¾¡£²»ÖªµÀÔõô°ìÁË¡£ºÜÍ·ÌÛ¡£ÏÂÃæÊÇÎÒµÄfdfÎļþ¡£Ï£Íû̳×ÓÀï¸÷λ¸ßÈËÖ¸µã¡£ÊDz»ÊÇ»¹ÒªÓÅ»¯»ù×é¡£
SystemName acid3
SystemLabe ...

תһÏ£¬ÒԱ㷽±ã²Î¿¼£º
http://muchong.com/bbs/viewthread.php?tid=2018630&fpage=1&view=&highlight=&page=2

ÎÒ¾õµÃÄãÓõÄÊÜÁ¦ÊÕÁ²±ê×¼0.01 eV/AngÊDZȽÏСµÄÁË¡£Èç¹û»»³É0.02 eV/Ang,¿ÉÄÜÊÕÁ²¾Í»áºÃµã¡£ÁíÍ⣬ÄãÒªÊÇ·ÇÒªÓõÚÒ»¸öÊÕÁ²±ê×¼£¬ÄÇôÄãµÄ»ù×黹ÊDz»¹»´ó¡£ÐèÒªÔÙ¼Ó´ó¡£»òÕßÊÇÐèÒªÓÅ»¯Ò»Ï¡£ÊÕÁ²Ìø¶¯ÍùÍù˵Ã÷»ù×éµÄˮƽºÍÄãµÄÊÕÁ²±ê×¼²»ÔÚÒ»¸öˮƽÉÏ¡£ÁíÍ⻹ÓÐÒ»ÖÖ¿ÉÄܾÍÊÇMeshcutoff Õâ¸öÖµÓеãС£¬µ¼ÖÂgrid²»¹»ÃÜ¡£Õâ¸öÊÇÎÒµÄÀí½â¡£²»¶ÔµÄµØ·½ÇëÖ¸½Ì¡£

PS:ÊÔÒ»ÏÂÏÂÃæµÄµÄÊäÈëÎļþ£¬ÎÒÓÃÁË153CG¾ÍÊÕÁ²ÁË¡£

SystemName acid3
SystemLabel acid3

NumberOfSpecies 4
NumberOfAtoms   18

%block ChemicalSpeciesLabel
1    1 H
2    6 C
3    7 N
4    8 O
%endblock ChemicalSpeciesLabel

LatticeConstant   1.0 Ang

%block LatticeVectors
20.    0.00000000    0.00000000
0.00000000    20.    0.00000000
0.00000000    0.00000000    20.   
%endblock LatticeVectors

PAO.BasisType    split

PAO.EnergyShift  50 meV
BasisPressure    0.02 GPa

DM.NumberPulay 5

DM.MixingWeight 0.1

PAO.BasisSize    DZP

Meshcutoff      300 Ry

AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies
-1.0507419   -0.4405814   -0.7119529  3
-0.4710134   -1.2836799    0.3459991  2
-0.2765315    0.8350094   -0.7094998  2
  0.4041976   -1.8290133   -0.0447385  1
-1.2007898   -2.0233394    0.7011197  1
  0.0197976   -0.3117071    1.4337274  2
  0.5245526    0.8902724    0.6122787  2
-0.9685277    1.6858797   -0.8008262  1
  0.6267530    0.8971501   -1.9595977  2
-0.8333388   -0.0088190    2.0672867  1
  1.6004961    0.7633466    0.4261280  1
  0.3963753    1.8435703    1.1388921  1
-2.0368535   -0.2587425   -0.5239144  1
  1.4753252    1.7455755   -2.1221841  4
  0.3550040   -0.0745816   -2.8506832  4
-0.3646791   -0.6049816   -2.3873785  1
  1.0565497   -0.8787263    2.2354130  4
  0.7434246   -0.9466321    3.1499307  1
%endblock AtomicCoordinatesAndAtomicSpecies

MD.TypeOfRun           CG
MD.MaxForceTol         0.01 eV/Ang
MD.MaxCGDispl          0.05 Ang
MD.NumCGsteps          300
DM.UseSaveDM           T
MD.UseSaveCG           T
MD.UseSaveXV           T
XC.functional         GGA           # Exchange-correlation functional
XC.authors            PBE
WriteCoorXmol              T
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