| ²é¿´: 1398 | »Ø¸´: 6 | ||
Èô²©ÌØÍ³æ (³õÈëÎÄ̳)
|
[ÇóÖú]
¹ØÓÚAbinit½á¹¹ÓÅ»¯µÄÎÊÌâ¡£¡£¡£¡£¡£
|
|
ÔÚÓÃAbinitÓÅ»¯½ðºìʯµÄ½á¹¹Ê±£¬·¢ÏÖÓÅ»¯µÄÊÕÁ²±ê×¼ÓÃÕâ¸ö²ÎÁ¿µ÷½Útolmxf£¬µ«ÊÇlÊä³öÎļþÖÐÕâ¸öÖµÊǺÍ×î´óÌݶÈ×÷±È½ÏµÄ£¨max grad (force/stress) = 6.2629E-04 > tolmxf= 5.0000E-05 ha/bohr (free atoms)£©¡£ ¶ø×î´óÌݶÓÀ´µÈÓÚѹÁ¦ÕÅÁ¿·ÖÁ¿£º sigma(1 1)£¬sigma(2 2)ºÍsigma(3 3)Ö®ºÍÔÚ³ýÒÔÈý³ËÒÔ100¡£µ«ÊÇÓÅ»¯Ê±ºò·¢ÏÖ×î´óÌݶȿÉÒԱȽÏС£¬µ«ÊÇѹÁ¦ÕÅÁ¿·ÖÁ¿ÊDZȽϴóµÄ£¨»¯³ÉѹÁ¦¸÷¸ö·ÖÁ¿¿ÉÒÔµ½´ï1Gpa£©£¬Ôõô°ì£¿ÔõÑùµÄ²ÎÊýÄܵ÷½Ú¸÷¸ö·ÖÁ¿ÄØ£¿ µÚ¶þ¸öÎÊÌ⣺logÎļþÖгöÏÖÕâÑùµÄ¾¯¸æÓï¾äÓ¦¸ÃÔõÑùÏû³ý£¿ findmin : WARNING - The 2nd degree equation has no positive root (choice=4). findmin : COMMENT - Will continue, since the new total energy is lower than the old. Take a larger step in the same direction. line minimization, algorithm 4 ÎÒÊÇÐÂÈË£¬¶Ô»ù´¡ÀíÂÛ²»ÊǺܶ®£¬ÇóÖú¸ßÊÖÁË¡£¡£¡£ |
» ²ÂÄãϲ»¶
323Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ 070300 ѧ˶ 336·Ö Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
352Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
Ò»Ö¾Ô¸¶«»ª´óѧ»¯Ñ§070300£¬Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
317Çóµ÷¼Á
ÒѾÓÐ18È˻ظ´
293Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
280·ÖÇóµ÷¼Á Ò»Ö¾Ô¸085802
ÒѾÓÐ7È˻ظ´
0854µç×ÓÐÅÏ¢Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
263Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
vasp½á¹¹ÓÅ»¯ÖÐEDIFFÒÔ¼°KPOINTSÉèÖã¬ÒÔ¼°ÇâÎü¸½½áºÏÄÜÎÊÌ⣡
ÒѾÓÐ17È˻ظ´
VASP½á¹¹ÓÅ»¯Ê±³öÏÖµÄPOTIMÎÊÌâ
ÒѾÓÐ4È˻ظ´
vasp ½á¹¹ÓÅ»¯ÎÊÌâ
ÒѾÓÐ14È˻ظ´
abinit¼ÆËã¾§ÌåÉú³ÉìʵÄÎÊÌâÌÖÂÛ
ÒѾÓÐ7È˻ظ´
Abinit¼ÆËãÉù×ÓÎÊÌâ
ÒѾÓÐ10È˻ظ´
vaspÓÅ»¯½á¹¹ÖгöÏÖµÄÎÊÌâ
ÒѾÓÐ10È˻ظ´
¹ØÓÚABINIT¼ÆËãËÄ·½½á¹¹µ¯ÐÔ³£Êý²»ÊÕÁ²µÄÎÊÌâ
ÒѾÓÐ5È˻ظ´
Abinit ÐÂ¾É°æ¼ÆËã½á¹û²î±ð¶à´ó¿ÉÒÔÈÏΪÕý³££¬Ã»Óа²×°´íÎóÖ®ÀàµÄÎÊÌâ¡£
ÒѾÓÐ4È˻ظ´
½á¹¹ÓÅ»¯ÖÐÎÊÌâ
ÒѾÓÐ6È˻ظ´
VASPÓÅ»¯½á¹¹Óöµ½µÄÎÊÌâ¡£
ÒѾÓÐ9È˻ظ´
½á¹¹ÓÅ»¯ÖÐÓöµ½µÄÎÊÌâ
ÒѾÓÐ9È˻ظ´
¹ØÓڽṹÓÅ»¯ÖеĶԳÆÐÔÎÊÌâ
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú³É¹¦¡¿ÎªÊ²Ã´Abinit½á¹¹ÓÅ»¯»¨ÄÇô³¤Ê±¼ä£¿
ÒѾÓÐ3È˻ظ´
¡¾ÇóÖú¡¿Ò»¸ö½á¹¹ÓÅ»¯µÄÎÊÌâ
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿Abinit, Pwscf Èí¼þÑ¡ÔñÎÊÌâ
ÒѾÓÐ15È˻ظ´
¡¾ÇóÖú¡¿CastepÖнṹÓÅ»¯µÄÎÊÌâ
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿siestaÖйØÓÚ¼¸ºÎ½á¹¹ÓÅ»¯µÄÎÊÌ⡾Íê½á¡¿
ÒѾÓÐ17È˻ظ´
¡¾ÇóÖú¡¿AbinitµÄ×Ô´ø½Ì³ÌÔõôÓÐÎÊÌâÄÇ£¿
ÒѾÓÐ7È˻ظ´
¡¾ÌÖÂÛ¡¿ÓÃvasp¼ÆËã¹ýµ¯ÐÔ³£ÊýµÄÇë½ø£¡£¡¸üÐÂÖУ¡£¡
ÒѾÓÐ52È˻ظ´
¡¾ÇóÖú¡¿ÓÃMSÖеÄcastep¼ÆËãÉù×ÓÕñ¶¯Ä£ÆµÂÊ£¬¾ßÌåÔõôËã
ÒѾÓÐ10È˻ظ´
![]() |
2Â¥2012-12-16 14:10:15
Ô¿ÕÐǺÛ
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 1196
- É¢½ð: 17
- Ìû×Ó: 124
- ÔÚÏß: 74.1Сʱ
- ³æºÅ: 1413315
- ×¢²á: 2011-09-22
- ÐÔ±ð: GG
- רҵ: ½ðÊô²ÄÁϵÄÖÆ±¸¿ÆÑ§Óë¿çѧ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
franch: ½ð±Ò+2, лл»ØÌû½»Á÷£¬ 2012-12-17 16:10:03
Èô²©ÌØ: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú, ÉèÖÃnlineȷʵÏû³ýÁËûÓÐÕý¸ùµÄÏÖÏó¡£ 2012-12-19 14:52:48
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
franch: ½ð±Ò+2, лл»ØÌû½»Á÷£¬ 2012-12-17 16:10:03
Èô²©ÌØ: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú, ÉèÖÃnlineȷʵÏû³ýÁËûÓÐÕý¸ùµÄÏÖÏó¡£ 2012-12-19 14:52:48
|
»Ø´ðµÚ¶þ¸öÎÊÌ⣺ 1¡¢Ôö´ónstep 2¡¢¸Ä±änline,ĬÈÏΪ4£¬¿ÉÉèÖÃΪ5»òÕß6 µÚÒ»¸öÎÊÌâÒª²»Òª¿¼ÂǶà¼Ó¼¸¸öÊÕÁ²µÄ²ÎÊý£¿ |

3Â¥2012-12-17 09:02:07
Èô²©ÌØ
ͳæ (³õÈëÎÄ̳)
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 175.7
- ºì»¨: 1
- Ìû×Ó: 21
- ÔÚÏß: 41Сʱ
- ³æºÅ: 1802945
- ×¢²á: 2012-05-08
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
4Â¥2012-12-17 09:48:02
ljludwig
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 39.3
- Ìû×Ó: 5
- ÔÚÏß: 1.8Сʱ
- ³æºÅ: 1870718
- ×¢²á: 2012-06-26
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï ¡ï ¡ï
fzx2008: ½ð±Ò+4, лл½»Á÷£¡ 2013-02-07 17:40:04
fzx2008: ½ð±Ò+4, лл½»Á÷£¡ 2013-02-07 17:40:04
|
ÏÂÒ»´ÎÒªÉÏ´«input file£¬Ö»¸øwarning°ïÖú²»´ó¡£ ¾«¶È±¾Éíͨ³£¶¼²»ÊÇÎÊÌ⣬¶øÊÇÆäËûµÄÉèÖᣠÓÅ»¯acellµÄʱºò£¬Óà optcell dilatmx ionmov ¼¸¸ö²ÎÊý£¬×îÖÕÈç¹ûÊÕÁ²µÄ»¨£¬¾Í»á°Ñstress¸ørelaxµô£»1GPaÊǿ϶¨²»¶ÔµÄ¡£Õâô´óµÄÓ¦Á¦ÏÂʲô¶¼¿ÉÄܸı䣬±ÈÈçdirect band ±ä³Éindirect band gap. ¾ßÌåÒâÒå¿ÉÒÔ²éÕâÀ http://www.abinit.org/documentat ... .0/input_variables/ °ÑLDAºÍGGA¶¼×öÒ»±é£¬ºÍʵÑéÖµ×ö¸ö±È½Ï¡£ |
5Â¥2013-02-07 03:50:43
tangosnow
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 37 (СѧÉú)
- ½ð±Ò: 4525.9
- É¢½ð: 5
- ºì»¨: 4
- Ìû×Ó: 295
- ÔÚÏß: 284.5Сʱ
- ³æºÅ: 325625
- ×¢²á: 2007-03-17
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
6Â¥2013-02-08 02:40:00
gswylq
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 10 (Ó×¶ùÔ°)
- ½ð±Ò: 2546.6
- É¢½ð: 120
- ºì»¨: 1
- Ìû×Ó: 782
- ÔÚÏß: 730.1Сʱ
- ³æºÅ: 659377
- ×¢²á: 2008-11-21
- רҵ: ½ðÊô²ÄÁϵÄÄý¹ÌÓë½á¾§Ñ§
7Â¥2015-04-19 18:55:44













»Ø¸´´ËÂ¥