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[½»Á÷] ÓÐÈËÓùýOctopus pseudopotential generatorÍøÒ³²úÉúØÍÊÆÂð£¿

¸Ð¾õÓÃsiesta×Ô´øµÄatom²úÉúØÍÊÆÓеãÂé·³£¬·¢ÏÖoctopusÈí¼þÓиöÍøÒ³¿ÉÒÔ²úÉúsiestaØÍÊÆ£¬¿ÉÒÔÐ޸IJÎÊý£¬µ«²»ÖªµÀÈçºÎÓã¿
http://www.tddft.org/programs/octopus/pseudo.php?z=47
±ÈÈçÎÒÒª²úÉúAgµÄØÍÊÆ£¨core °ë¾¶È«Îª2.34£¬Logder radius²»ÖªÑ¡¶àÉÙºÏÊÊ£¿£©£¬µã»÷¡°calculate¡±£¬ÏÂÔØascii pseudo-potential output Êǿյ쬲»ÖªÎªºÎ£¿


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zhouxingping

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bjwang

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iamikaruk

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zzy870720z(½ð±Ò+1): лл½¨Òé 2011-09-24 17:26:20
zzy870720z(½ð±Ò+1): лл½¨Òé 2011-09-24 17:26:30
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5Â¥2011-09-24 17:23:51
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bjwang

Ìú¸Ëľ³æ (ÕýʽдÊÖ)


ÎÒÔÚÍøÉÏÕÒÁËÒ»¸öÌû×Ó£¨http://abinitio.yo2.cn/articles/logder-radius.html£©Ëµ£º
[SIESTA-L] atom program -- logder radius
The number is the radius (in bohr) at which the logarithmic
derivatives of the wave functions are computed. It should be larger
than the maximum rc used for pseudopotential generation, but there is
not a "best value" for it.
  ¿´À´logder radiusÖ»Òª´óÓÚ×î´óµÄcore radii¾ÍÐÐÁË

ÎÊÌ⻹ÊÇÈçºÎµ¼³öÕâ¸öØÍÊÆ£¬¿´Õâ¸öÍøÒ³µÄ˵Ã÷£¨http://www.tddft.org/programs/oc ... hp/Pseudopotentials
£©Êǵ¼³öASCIIÎļþѽ£¡µ«ÎÒµ¼³öÊǿհ׵ģ¬Ã»¶«Î÷£¡
¡¾The resulting ASCII file containing the pseudopotential should be saved with the extension .psf.¡¿
ÄÄλͬѧÊÔÒ»ÊÔ£¬¿ÉÐеϰ¸ø¸ö»ØÌû£¬Ð»Ð»£¡

[ Last edited by bjwang on 2011-9-24 at 20:24 ]
6Â¥2011-09-24 20:02:32
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