| ²é¿´: 1325 | »Ø¸´: 1 | ||
tiexue_гæ (³õÈëÎÄ̳)
|
[ÇóÖú]
SNOPT×öÓÅ»¯±¨´í£¬ÇóÖú
|
|
SNOPTA EXIT 40 -- terminated after numerical difficulties SNOPTA INFO 43 -- cannot satisfy the general constraints Problem name No. of iterations 4 Objective value 8.3342500000E+03 No. of major iterations 0 Linear objective 8.3300000000E+03 Penalty parameter 0.000E+00 Nonlinear objective 4.2500000000E+00 No. of calls to funobj 4 No. of calls to funcon 4 Calls with modes 1,2 (known g) 1 Calls with modes 1,2 (known g) 1 Calls for forward differencing 0 Calls for forward differencing 0 Calls for central differencing 0 Calls for central differencing 0 No. of degenerate steps 0 Percentage .00 Max x 287 1.2E+03 Max pi 276 1.0E+00 Max Primal infeas 0 0.0E+00 Max Dual infeas 11 8.5E+00 Nonlinear constraint violn 9.9E+03 Õâ´íÎó43ÊÇʲô´íÎó°¡£¬ÇóÖú |
» ²ÂÄãϲ»¶
366Çóµ÷¼Á
ÒѾÓÐ9È˻ظ´
²ÄÁϹ¤³Ì085601£¬270Çóµ÷¼Á
ÒѾÓÐ37È˻ظ´
279ѧ˶ʳƷרҵÇóµ÷¼ÁԺУ
ÒѾÓÐ18È˻ظ´
290µ÷¼ÁÉúÎï0860
ÒѾÓÐ31È˻ظ´
Ò»Ö¾Ô¸085802 323·ÖÇóµ÷¼Á
ÒѾÓÐ13È˻ظ´
277Çóµ÷¼Á
ÒѾÓÐ23È˻ظ´
322Çóµ÷¼Á£¬08¹¤¿Æ
ÒѾÓÐ4È˻ظ´
²ÄÁϹ¤³Ì281»¹Óе÷¼Á»ú»áÂð
ÒѾÓÐ30È˻ظ´
»¯Ñ§070300 Çóµ÷¼Á
ÒѾÓÐ16È˻ظ´
»¯¹¤Ñ§Ë¶294·Ö£¬Çóµ¼Ê¦ÊÕÁô
ÒѾÓÐ12È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÇóÖúËã·¨ÓÅ»¯ÊÔÑéÔõô×ö£¿
ÒѾÓÐ8È˻ظ´
²ËÄñÇóÖú£¬ÀÏʦ¸øÁËÒ»¸ö·Ö×ÓÈÃÓÅ»¯£¬¿É×ÜÊÇ´íÎó£¬Çó´óÉñÖ¸µã
ÒѾÓÐ22È˻ظ´
ÓÅ»¯³ö´í£¬ Atoms too close. error l202 ÇóÖú°¡
ÒѾÓÐ7È˻ظ´
gaussianÓÅ»¯l103´íÎóÇóÖú
ÒѾÓÐ3È˻ظ´
ÇóÖú¡¡¡¡matlab×öÍØÆËÓÅ»¯
ÒѾÓÐ4È˻ظ´
ÇóÖú£ºvaspÓÅ»¯³ö´í£¡£¡£¡
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿µ¥»úÉÏÓÅ»¯½Ø¶ÏÄÜ£¬Kµã£¬sigmaÖµ³öÏÖ´íÎó
ÒѾÓÐ16È˻ظ´
¡¾ÇóÖú¡¿Õý½»½á¹ûÓÅ»¯³öÀ´µÄˮƽ¾ÍÊǾŸöÕý½»ÊµÑéÖ®Ò»£¬»¹Òª×öÑéÖ¤ÊÔÑéÂð£¿
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖúÍê½á¡¿vaspÓÅ»¯½á¹¹ÔËÐÐÒ»¶Îʱ¼äºóûÓгöÏÖ´íÎ󣬵«ÊÇÍ£Ö¹ÁË£¡
ÒѾÓÐ20È˻ظ´
¡¾ÇóÖú³É¹¦¡¿vc-relaxÓÅ»¯ºóµÄ
ÒѾÓÐ19È˻ظ´
¡¾ÇóÖú¡¿VASPÔõô×ö¾§¸ñ²ÎÊýµÄ½á¹¹ÓÅ»¯
ÒѾÓÐ17È˻ظ´
¡¾ÇóÖú¡¿Gaussian SCRF ÓÅ»¯ÇóÖú
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿castep×ö¼¸ºÎÓÅ»¯Ê±Æä²ÎÊýÈçºÎÉèÖã¿
ÒѾÓÐ19È˻ظ´
¡¾ÇóÖú¡¿¸ß˹ÓÅ»¯¹ý¶É̬³ö´í
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿ÏÔʾÓÅ»¯³É¹¦£¬µ«ÓÐÌáʾ£¬Ôõô´¦Àí
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿Materials studio 5.0ÔÚ×öÓÅ»¯Ê±Äܲ»Ä̶ܹ¨²¿·ÖÔ×Ó×ø±ê£¿
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú³É¹¦¡¿VASPÖУ¬ÈçºÎ¹Ì¶¨´Å¾Ø×ö½á¹¹ÓÅ»¯
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿b3lyp/6-31g*ÓÅ»¯Ê±ÎÞ´íÎóÌáʾÖжÏ
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿DomolµÄÓÅ»¯ÎÊÌâ
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿Gaussian09 ÓÅ»¯¼¤·¢Ì¬³ö´í
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿¡¾ÇóÖú¡¿ÓÅ»¯701´íÎó£¬ÇëÇó´ó¼Ò°ïæ
ÒѾÓÐ8È˻ظ´
decemberduan
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1871.5
- Ìû×Ó: 14
- ÔÚÏß: 14.3Сʱ
- ³æºÅ: 1628326
- ×¢²á: 2012-02-20
- ÐÔ±ð: MM
- רҵ: µ¼º½¡¢ÖƵ¼Óë´«¸Ð¼¼Êõ
2Â¥2015-12-23 15:16:06













»Ø¸´´ËÂ¥