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vasp001

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first principle

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Ò»¶¨Òª¾«Í¨MaterialsStudios,VASP.
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fangyuan5687

¾èÖú¹ó±ö (ÕýʽдÊÖ)

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2Â¥2010-06-16 09:40:13
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longchang

½ð³æ (СÓÐÃûÆø)

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3Â¥2010-06-16 10:21:13
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4Â¥2010-06-17 16:29:50
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akashia

Òø³æ (СÓÐÃûÆø)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
vasp001(½ð±Ò+1): 2010-06-18 09:37:44
zzy870720z(½ð±Ò+1):ллÈÈÐĽ»Á÷ 2010-06-18 10:10:35
vasp001(Сºì¶¹´ú·¢): ½ð±Ò+7, »ØÌûÓ¦Öú 2019-03-28 11:27:39
ÒýÓûØÌû:
Originally posted by vasp001 at 2010-06-14 22:01:08:
¶ÔÓÚDmol3 ¼Óµç³¡£¬ÓÐʲôÏÞÖÆÂð?
ÄÜ·ñÔÚÖÜÆÚÐз½Ïò¼Óµç³¡£¿
¼Óµç³¡£¬¾ßÌåÊÇÈçºÎʵÏֵģ¿
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ÒÔÏÂÊÇMS°ïÖúÎļþÖеģº
Purpose
The electric_field keyword allows you to specify the value of the external electric field used in the calculation. The field is described in terms of three cartesian components.

Example
This example is for electric field with strength 0.05 a.u. applied in the Z direction only:

electric_field  0.000 0.000 0.0500


²ÎÊýÉèÖÃÍêºó²»Ñ¡ Run£¬µã Files£¬ÔÚµ¯³ö¿òÖÐÑ¡ Save Files£¬´ò¿ªºó׺Ϊ .input µÄÎļþ£¬ÔÚ×îºóÒ»ÐмÓÉÏ electric_field   x  y  z  £¨Æäʵ·ÅÄͼÐУ¬µç³¡´óС·½Ïò×Ô¼º¶¨£©£¬±£´æÒ»Ï¡£È»ºóÑ¡Ôñµ¯³ö¿òÖÐµÄ Run Files ¡£
ÎÄÏ׿´ÕâÆª£ºA reversible switch for hydrogen adsorption and desorption: electric
fields
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5Â¥2010-06-18 08:32:37
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vasp001

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by akashia at 2010-06-18 08:32:37:

ÒÔÏÂÊÇMS°ïÖúÎļþÖеģº
Purpose
The electric_field keyword allows you to specify the value of the external electric field used in the calculation. The field is described in terms of three cartes ...

OK ,Õâ¸ö¶«Î÷£¬ÎÒÒѾ­¿´¹ý£¬Ö»ÊÇһЩϸ½ÚÎÊÌ⣬²»ÊǺÜÇå³þ£¬²»¹ý£¬Ð»Ð»ÄãµÄ»Ø´ð¡£
Ò»¶¨Òª¾«Í¨MaterialsStudios,VASP.
6Â¥2010-06-18 09:37:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

flychuan

ľ³æ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
740021Â¥: Originally posted by akashia at 2010-06-18 08:32:37
ÒÔÏÂÊÇMS°ïÖúÎļþÖеģº
Purpose
The electric_field keyword allows you to specify the value of the external electric field used in the calculation. The field is described in terms of three cartesia ...

ÄúºÃ Äã˵µÄÎÄÏ×Äܲ»ÄܸøÎÒÓÊÏä·¢Ò»·Ý ÔÚÍøÉÏôÓÐËѵ½ flychuan2006@126.com
7Â¥2012-10-15 15:37:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mikejwg

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
vasp001(franch´ú·¢): ½ð±Ò+2, лл»ØÌû½»Á÷£¬£¬ 2013-04-22 20:39:51
Сºì¶¹: ½ð±Ò+20, ¸Ðл½»Á÷ 2019-03-28 11:30:49
ÔÚÍøÉÏÓиö²Ù×÷¹ý³Ì£¬ÎÒ°´ÕÕÕâ¸öÈ¥×ö£¬ÔÚoutÎļþÖÐÒ²¿´µ½¶ÁÁ˵糡£¬µ«·¢Ïּӵ糡ÓëûÓмӵ糡µÄÄÜÁ¿£¬Ì¬Ãܶȶ¼Ò»Ñù£¨ÎÒ²âÊÔ¶øÀ´Ì¼ÄÉÃ×¹ÜSWCNT(5,5))
http://blog.sina.com.cn/s/blog_65c112ca0101btqx.html

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8Â¥2013-04-17 23:03:01
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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
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