| ²é¿´: 644 | »Ø¸´: 2 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
ronnie5031ͳæ (СÓÐÃûÆø)
|
[½»Á÷]
¡¾ÇóÖú¡¿´ó¼ÒÄܰïÎÒ·ÖÎöϼÆËã¾²µçÊÆµÃµ½µÄcubeÎļþÊý¾ÝÂð£¿
|
||
|
´ó¼ÒºÃ£¬ÎÒÏëµÃµ½·Ö×ÓÄÚÿ¸öÔ×Ó¾²µçÊÆÊý¾Ý£¬¿´ÁËЩÂÛ̳ÉϵÄ×ö·¨£¬ÓÅ»¯Á˽ṹµÄfchkÎļþÉú³ÉÁËcubeÎļþ£¬¿´ÁËÀïÃæµÄÊý¾Ý£¬²»ÖªµÀ´ú±íʲôÒâ˼£¬Çë¸ßÊִͽ̣¡ÏÂÃæÊÇcubeÎļþÖеĿªÍ·²¿·Ö(ʣϵĻù±¾ºÍÕⲿ·ÖϱߵÄÁù¸öÊýÒ»ÐеÄ×ø±êÒ»Ñù.) Title Card Required potential Electrostatic potential from Total SCF Density 15 -23.991854 -11.827581 -11.406689 152 0.291411 0.000000 0.000000 83 0.000000 0.291411 0.000000 79 0.000000 0.000000 0.291411 6 6.000000 4.646810 -1.135248 0.008095 6 6.000000 3.044006 1.262509 -0.011193 53 7.000000 -1.031207 0.657013 0.005368 53 7.000000 8.690943 -0.430264 -0.009373 9 9.000000 3.771267 2.665842 2.057815 9 9.000000 3.760292 2.624989 -2.111129 9 9.000000 4.082817 -2.519275 2.099414 9 9.000000 4.071969 -2.559981 -2.052685 35 7.000000 -7.044016 0.030454 0.026741 1 1.000000 -12.807703 -0.391259 1.913441 6 6.000000 -13.522471 -0.524814 -0.014780 1 1.000000 -12.921058 1.162133 -1.034189 1 1.000000 -12.638324 -2.157310 -0.909197 6 6.000000 -16.280855 -0.760456 -0.032750 7 7.000000 -18.508625 -0.950462 -0.047242 -4.33912E-02 -4.37207E-02 -4.40510E-02 -4.43820E-02 -4.47133E-02 -4.50448E-02 -4.53761E-02 -4.57069E-02 -4.60369E-02 -4.63657E-02 -4.66930E-02 -4.70182E-02 -4.73409E-02 -4.76607E-02 -4.79770E-02 -4.82893E-02 -4.85970E-02 -4.88995E-02 -4.91960E-02 -4.94861E-02 -4.97688E-02 -5.00436E-02 -5.03097E-02 -5.05663E-02 -5.08126E-02 -5.10479E-02 -5.12713E-02 -5.14821E-02 -5.16796E-02 -5.18629E-02 -5.20313E-02 -5.21842E-02 -5.23210E-02 -5.24410E-02 -5.25437E-02 -5.26286E-02 -5.26955E-02 -5.27438E-02 -5.27736E-02 -5.27845E-02 -5.27765E-02 -5.27498E-02 -5.27043E-02 -5.26404E-02 -5.25583E-02 -5.24584E-02 -5.23411E-02 -5.22070E-02 -5.20567E-02 -5.18907E-02 -5.17098E-02 -5.15146E-02 -5.13060E-02 -5.10846E-02 -5.08513E-02 -5.06068E-02 -5.03519E-02 -5.00875E-02 -4.98142E-02 -4.95328E-02 -4.92441E-02 -4.89487E-02 -4.86474E-02 -4.83408E-02 -4.80294E-02 -4.77139E-02 -4.73949E-02 -4.70729E-02 -4.67483E-02 -4.64217E-02 -4.60934E-02 -4.57639E-02 -4.54335E-02 -4.51026E-02 -4.47714E-02 -4.44404E-02 -4.41097E-02 -4.37796E-02 -4.34504E-02 |
» ²ÂÄãϲ»¶
085404£¨¼ÆËã»ú¼¼Êõ£©293·Ö Ï£Íûµ÷¼Áµ½²ÄÁÏÏà¹Ø×¨Òµ
ÒѾÓÐ0È˻ظ´
¹úÄÚÇàÄêÆÆ½â·ÑÂüÄÑÌ⣬´Ó·Ö×Ó²ãÃæ²ûÊÍÒºÌåÕô·¢£¨ÆøÒºÏà±ä£©Î¢¹Û¹ý³Ì
ÒѾÓÐ5È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ111È˻ظ´
Ñо¿·¢ÏÖÒ»¸öеÄÁÙ½çϵÊý£¬¶ÀÁ¢ÓÚÁÙ½çѹËõÒò×Ó
ÒѾÓÐ7È˻ظ´
200ÄêÀ´ÈËÃÇÒ»Ö±ÎÞ·¨ÆÆ½âµÄÄÑÌ⣺ ÆøÒºÁÙ½çµã״̬·½³Ì
ÒѾÓÐ7È˻ظ´
¹ØÓÚÒýÁ¦ÑÓ³ÙÏÂË«ÐÇϵͳ½Ç¶¯Á¿²»ÊغãµÄÒÉ»ó---Çó¸ßÊÖ½â´ð£¡
ÒѾÓÐ10È˻ظ´
ÆßàºÀàÎïÖʺϳÉÇóÖú
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÇëÎÊVASP¼ÆË㣬ÔõôÑùµÃµ½ÐγÉìÊ£¿
ÒѾÓÐ12È˻ظ´
VASP¼ÆËãµÃµ½µÄOUTCARΪʲôûÓиø³ö·ÑÃ×Äܼ¶£¿
ÒѾÓÐ13È˻ظ´
¹ØÓÚÓ¦Á¦·¢¹âͼÏñµÄ·ÖÎöÎÊÌâ
ÒѾÓÐ7È˻ظ´
ÏõËáÑõîѵļø¶¨
ÒѾÓÐ14È˻ظ´
ר¿Æ±ÏÒµ Ï뿼·ÖÎö·½ÃæÑо¿Éú ÇëÎÊ´ó¼Ò¿É±¨¿¼µÄѧУÓÐÄÄЩ£¿Ð»Ð»´ó¼Ò£¡
ÒѾÓÐ11È˻ظ´
ÑùÆ·×¢ÈëµÄºÏÊÊʱ¼ä
ÒѾÓÐ7È˻ظ´
matlab΢·Ö·½³Ì×é²ÎÊýÄâºÏ£¬ÒÔÖÜΪµ¥Î»Çó½â£¬»ã×ܺóÒÔÄêΪµ¥Î»½øÐÐÊýÖµ±È½Ï
ÒѾÓÐ4È˻ظ´
¿´¿´ ÎÒµÄÎļþ¼ÆËã¾²µçÊÆ´íÔÚÄÄÁË
ÒѾÓÐ6È˻ظ´
¹ØÓÚ¼ÆËãÍêºó Êä³öÎļþ _BandStr.castepÎļþÀïÄÚÈݵÄÒÉÎÊ
ÒѾÓÐ4È˻ظ´
¡¾Çë½Ì¡¿Á½ÖÖ»ìºÏ¾§Ð͵IJúÎÈçºÎͨ¹ýXRDÊý¾Ý¼ÆËãÁ½ÖÖ²»Í¬¾§ÌåËùÕ¼µÄ±ÈÀý
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿ÓÃcastepÈçºÎ»³ö¼ÆËã¾²µçÊÆ·Ö²¼
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿Ôõô½«siestaÖеľ²µçÊÆElectrostaticPotentialµÄÊý¾Ýµ¼³ö°¡
ÒѾÓÐ4È˻ظ´
ÓÃcastep¼ÆËãÄÜ´ø½á¹¹µÄÊý¾ÝÔõô·ÖÎö£¿Çë´ó¼Ò°ï°ïæ
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿Ñõ»¯»¹ÔµçÊÆ¼ÆËãÔõôµÃ³öHOMO-LOMO¹ìµÀÄܼ¶
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿CASTEP¼ÆËã½á¹ûÎļþÈçºÎ¼õ·Ê£¿£¿£¿£¿
ÒѾÓÐ5È˻ظ´
ÎÒÊÇѾͷ
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 2474.8
- Ìû×Ó: 141
- ÔÚÏß: 26.7Сʱ
- ³æºÅ: 1301547
- ×¢²á: 2011-05-20
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
| ÄãÒªµÄ²»ÊÇÕâЩÊý¾Ý°¡£¬Äã´ÓGaussian 03WÀïÑ¡ÔñutilitiesÀïÃæµÄCubeGen ,È»ºó½øÐвÙ×÷£¬ÔÚGaussian ViewÀïÑ¡cubÎļþ£¬È»ºó×ö¾²µçÊÆ·ÖÎö£¡ÎÒQQ644917656£¬´ó¼ÒÒ»ÆðÌÖÂÛ°É£¬ÎÒÏÖÔÚÕýÔÚ×ö¾²µçÊÆÕⲿ·Ö£¡ |
3Â¥2011-06-03 20:49:17
sobereva
ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ
- QCÇ¿Ìû: 17
- Ó¦Öú: 226 (´óѧÉú)
- ¹ó±ö: 5.4
- ½ð±Ò: 2180.5
- ºì»¨: 217
- Ìû×Ó: 1241
- ÔÚÏß: 366.8Сʱ
- ³æºÅ: 281271
- ×¢²á: 2006-09-23
- רҵ: ÓîÖæÑ§
¡ï ¡ï
zhou2009(½ð±Ò+2): 2010-09-30 07:57:57
zhou2009(½ð±Ò+2): 2010-09-30 07:57:57
| See section 7.1 in http://gsgrid.codeplex.com/documentation |
2Â¥2010-09-29 18:59:31














»Ø¸´´ËÂ¥