Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1677  |  »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 ...

˳±ãÎÊһϣ¬ÄÜÁ¿ËãÁ˶àÉÙ
9Â¥2013-03-15 10:20:07
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] 308Çóµ÷¼Á +15 īīĮ 2026-04-06 15/750 2026-04-08 15:14 by screening
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ·¶´óѧ-22408¼ÆËã»ú-292·Ö-Çó»ªÄÏʦ·¶´óѧµ÷¼Á +5 °®¶ÁÊéµÄСöùÓã 2026-04-02 5/250 2026-04-08 14:55 by CASС»¨¹¤
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +18 ÄãºÃÃ÷ÌìÄãºÃ 2026-04-07 20/1000 2026-04-08 14:51 by screening
[¿¼ÑÐ] µ÷¼Á +7 ÔÂ@163.com 2026-04-08 7/350 2026-04-08 14:32 by 418490947
[¿¼ÑÐ] »·¾³×¨Ë¶µ÷¼Á +13 »á˵»°µÄÖâ×Ó 2026-04-06 13/650 2026-04-08 07:00 by lijunpoly
[¿¼ÑÐ] 304Çóµ÷¼Á£¨085602£¬¹ýËļ¶£¬Ò»Ö¾Ô¸985£© +25 »¯¹¤ÈË999 2026-04-04 26/1300 2026-04-07 22:06 by hemengdong
[¿¼ÑÐ] ±¾¿ÆÉúÎïÐÅϢѧ£¬×Ü·Ö362 Çó07 08µ÷¼Á +6 qСٻ1210 2026-04-06 6/300 2026-04-07 19:40 by macy2011
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷µç085401Çóµ÷¼Á +4 sunw1306 2026-04-07 4/200 2026-04-07 16:40 by à£à£à£0119
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ó¢¶þÊý¶þÇóµ÷¼Á +4 À¶¼ãƬ 2026-04-06 4/200 2026-04-07 12:30 by dongzh2009
[¿¼ÑÐ] 22408 331·ÖÇóµ÷¼Á +4 y__1 2026-04-06 4/200 2026-04-06 17:26 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤´óѧ-085601²ÄÁϹ¤³Ì£¨×¨Ë¶£©-×Ü·Ö353Çóµ÷¼Á +3 2626262626li 2026-04-02 3/150 2026-04-06 09:08 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 296Çóµ÷¼Á +3 Íô£¡£¿£¡ 2026-04-05 4/200 2026-04-05 20:13 by à£à£à£0119
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +7 dxyµ÷¼Á 2026-04-04 7/350 2026-04-05 09:15 by İÇï26
[¿¼ÑÐ] 083200 333Çóµ÷¼Á +3 Ê®¶þ£¡£¡ 2026-04-04 3/150 2026-04-05 08:28 by barlinike
[¿¼ÑÐ] 311·Ö 22408 Çóµ÷¼Á +3 bing_bot 2026-04-03 3/150 2026-04-05 00:43 by chongya
[¿¼ÑÐ] ²ÄÁÏרҵ383Çóµ÷¼Á +8 ¹ùÑôÑôÑô³É 2026-04-03 8/400 2026-04-04 10:29 by Rednal.
[¿¼ÑÐ] 315Çóµ÷¼Á +6 ˳Àí³ÉÕÅ 2026-04-03 8/400 2026-04-03 14:04 by °ÙÁéͯ888
[˶²©¼ÒÔ°] ÇóÀÏʦÊÕÁô +9 lllq123 2026-04-03 9/450 2026-04-03 13:48 by ºôÎü¶¼ÊǼõ·Ê
[¿¼ÑÐ] 309Çóµ÷¼Á +14 ´ô¹½²»ÊÇ´÷·ò 2026-04-02 14/700 2026-04-03 09:42 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ½­ËտƼ¼´óѧÕвÄÁÏÑо¿Éú +4 Su032713. 2026-04-01 5/250 2026-04-01 22:03 by cccchenso
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û