±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1670  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ÆïÓ¢±¼ÌÚ

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] pwscfÔËËã¹ý³ÌÖÐÓöµ½µÄCRASH£¬Çó½â¾ö

ÎÒÔÚ¼ÆËã¹ý³ÌÖÐÓöµ½ÕâÖÖCRASHµÄÇé¿ö£º
problems computing cholesky decomposition
ÇëÎÊÕâÊÇʲô»ØÊÂ
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

pwscf

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÆïÓ¢±¼ÌÚ

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
7Â¥: Originally posted by gemucai at 2013-03-14 14:46:49
ÎÒ×îºóÓÅ»¯³öµÄ½á¹ûÊÇ£º
ATOMIC_POSITIONS (angstrom)
S       -1.789256032   1.296127205   0.176953214
C       -0.293208056   2.267175195   0.344084701
H       -0.463279038   3.153330828   0.9764683 ...

ллÄ㣬ÎÒÒ²ËãÍêÁË£¬Ã»ÎÊÌâ
8Â¥2013-03-15 10:19:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

gemucai

ľ³æ (ÕýʽдÊÖ)

Ô­×Ó°¤µÃÌ«½üÁË£¬ÓÃXCRYSDEN¼ì²éÒ»ÏÂ
2Â¥2013-03-13 10:03:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÆïÓ¢±¼ÌÚ

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by gemucai at 2013-03-13 10:03:15
Ô­×Ó°¤µÃÌ«½üÁË£¬ÓÃXCRYSDEN¼ì²éÒ»ÏÂ

XCRYSDENÔõô¼ì²é³ö°¤µÃÌ«½ü£¬Ì«Ô¶ÎÒÖªµÀ»á²»³É¼ü¡£Ð»Ð»
3Â¥2013-03-13 13:23:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gemucai

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by ÆïÓ¢±¼ÌÚ at 2013-03-13 13:23:51
XCRYSDENÔõô¼ì²é³ö°¤µÃÌ«½ü£¬Ì«Ô¶ÎÒÖªµÀ»á²»³É¼ü¡£Ð»Ð»...

Ò»°ã³öÏÖproblems computing cholesky decompositionÊÇÒòΪÔÚÓÅ»¯¹ý³ÌÖÐÔ­×Ó°¤µÃÌ«½ü£¬²Î¼ûhttp://qe-forge.org/pipermail/pw_forum/2008-September/084655.html
µ±È»£¬Èç¹ûÊÇØÍÊÆµÄÎÊÌâ¾ÍÁíµ±±ðÂÛ¡£»¹ÓУ¬Äܸø³öÊäÈëÎļþÂð£¿
4Â¥2013-03-13 14:28:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085601²ÄÁϹ¤³ÌÕÒµ÷¼Á +13 oatmealR 2026-03-29 14/700 2026-03-29 16:41 by ѧԱ8dgXkO
[¿¼ÑÐ] һ־Ը˫һÁ÷»úе285·ÖÇóµ÷¼Á +4 ÐÒÔ˵ÄÈýľ 2026-03-29 5/250 2026-03-29 14:49 by Miko19
[¿¼ÑÐ] 309Çóµ÷¼Á +7 Ë­²»ÊÇÉÙÄê 2026-03-29 7/350 2026-03-29 13:17 by mumin1990
[¿¼ÑÐ] 321Çóµ÷¼Á +7 è±Óñ~~ 2026-03-25 8/400 2026-03-29 06:41 by 544594351
[¿¼ÑÐ] 322Çóµ÷¼Á +7 ËÎÃ÷ÐÀ 2026-03-27 7/350 2026-03-28 21:27 by sanrepian
[¿¼ÑÐ] 283Çóµ÷¼Á +3 A child 2026-03-28 3/150 2026-03-28 15:41 by ms629
[¿¼ÑÐ] ²ÄÁÏ277Çóµ÷¼Á +7 min3 2026-03-24 7/350 2026-03-28 11:39 by xuxiang
[¿¼ÑÐ] 315·ÖÇóµ÷¼Á +7 26¿¼ÑÐÉϰ¶°æ26 2026-03-26 7/350 2026-03-28 04:05 by fmesaito
[¿¼ÑÐ] 295Çóµ÷¼Á +5 1428151015 2026-03-27 6/300 2026-03-28 04:04 by fmesaito
[¿¼ÑÐ] 352·Ö »¯¹¤Óë²ÄÁÏ +5 º£Äɰٴ¨Ly 2026-03-27 5/250 2026-03-28 03:39 by fmesaito
[¿¼ÑÐ] 275Çóµ÷¼Á +10 jjjjjjjjjjl 2026-03-27 10/500 2026-03-27 23:47 by barnett0632
[¿¼ÑÐ] 086000µ÷¼Á +3 7901117076 2026-03-26 3/150 2026-03-27 21:34 by Jianing_Mi
[¿¼ÑÐ] 272Çóµ÷¼Á +7 ½Å»¬µÄÊØ·¨¹«Ãñ 2026-03-27 7/350 2026-03-27 17:23 by laoshidan
[¿¼ÑÐ] ¿¼Ñл¯Ñ§308·ÖÇóµ÷¼Á +10 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 12/600 2026-03-27 14:43 by shangxh
[¿¼ÑÐ] µ÷¼ÁÍÆ¼ö +5 Ç徯714 2026-03-26 6/300 2026-03-27 11:12 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] Çóµ÷¼Á +6 ÁÖ֮Ϧ 2026-03-24 6/300 2026-03-27 08:38 by hypershenger
[¿¼ÑÐ] 284Çóµ÷¼Á +11 junqihahaha 2026-03-26 12/600 2026-03-27 04:37 by wxiongid
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 080500Çóµ÷¼Á +3 zzzzfan 2026-03-24 3/150 2026-03-24 16:38 by barlinike
[¿¼ÑÐ] ½ÓÊÕ2026˶ʿµ÷¼Á(ѧ˶+ר˶) +4 allen-yin 2026-03-23 6/300 2026-03-23 15:04 by Íô£¡£¿£¡
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û