²é¿´: 1312  |  »Ø¸´: 3

luckyheizi

Í­³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿ÀûÓÃMS5.0ÖеÄCASTEP¼ÆËãPhononsʱ³ö´í£¬Ð»Ð»£¡ ÒÑÓÐ2È˲ÎÓë

ÈçÌ⣬±¾ÈËÔÚ¼ÆËãAlAs¾§°ûµÄPhononsʱµ¯³öÈçÏÂÐÅÏ¢£º
CASTEP does not yet support the current settings for linear response calculations.
To perform a phonons or polarizability calculation:
Please choose a norm-conserving, not ultrasoft, pseudopotential for the following elements: Al As .
If the current system is an insulator, please uncheck the Metal checkbox on the Setup tab
and check the Fix occupancy checkbox on the SCF tab of the CASTEP Electronic Options dialog.
ÊDz»ÊÇMS²»Ö§³Öµ¼ÌåµÄPhonons¼ÆË㣿»¹ÊÇÎÒµÄÉèÖÃÓдíÎó£¿
ÎÒµÄÉèÖÃÈçÏ£º
Task: Energy
Functional: GGA   PBE
MetalÑ¡ÏîÖдò¹³£¬  Charge£º0
Pseudopotentials£ºNorm-conserving
Pseudopotential representation£º Reciprocal space
PropertiesÖеÄMethodÑ¡ÏLinear response £¨ÁíÒ»¸ö Finite displacementÒ²ÊÔÓùý£¬Ò²Ëã²»ÁË£©
ÆäÓ඼ΪĬÈÏÖµ¡£
Ï£Íû¸ßÊÖÖ¸µã£¡¶àлÁË£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

cash_ms

ľ³æ (ÕýʽдÊÖ)

¡ï
luckyheizi(½ð±Ò+3):лл£¡ÄÇÇ¿ÖÆ¼ÆËã×¼²»×¼È·£¿Ð»Ð»£¡ 2010-10-24 20:04:09
zxzj05(½ð±Ò+1):лл²ÎÓë 2010-10-24 21:39:40
ÒýÓûØÌû:
Originally posted by luckyheizi at 2010-10-24 19:36:39:
ÈçÌ⣬±¾ÈËÔÚ¼ÆËãAlAs¾§°ûµÄPhononsʱµ¯³öÈçÏÂÐÅÏ¢£º
CASTEP does not yet support the current settings for linear response calculations.
To perform a phonons or polarizability calculation:
Please ch ...

castep²»ÄܼÆËã¾ßÓнðÊôµ¼µçÐÔ²ÄÁϵÄPhonon
ËùÒÔÈç¹ûÄãµÄ½á¹¹ÊǽðÊôÐԵϰ£¬ÊDz»ÄÜËãµÄ
Èç¹ûÄãÇ¿ÖÆ¼ÆË㣬¿ÉÒÔMetalÑ¡ÏîÖв»´ò¹³
ͬʱcheck the Fix occupancy checkbox on the SCF tab of the CASTEP Electronic Options dialog£¬¼´ÕâÒ»¸ö´òÉϹ´
2Â¥2010-10-24 19:45:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cash_ms

ľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Ç¿ÖÆ¼ÆËãÓ¦¸Ã²»×¼È·¡£¾ßÌåÎÒÒ²²»Çå³þ£¬Ï£ÍûÅ£È˽â´ð
3Â¥2010-10-24 20:09:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

luckyheizi

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by cash_ms at 2010-10-24 20:09:15:
Ç¿ÖÆ¼ÆËãÓ¦¸Ã²»×¼È·¡£¾ßÌåÎÒÒ²²»Çå³þ£¬Ï£ÍûÅ£È˽â´ð

ÄDz»ÖªÊ²Ã´Èí¼þ¿ÉÒÔ¼ÆËã½ðÊôµÄPhonons£¬Ð»Ð»£¡
ºÃÈËÓкñ¨¡£
4Â¥2010-10-24 20:13:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ luckyheizi µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +3 ÉúÎ﹤³Ìµ÷¼Á 2026-03-16 4/200 2026-03-16 20:13 by Wangjingyue
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 290Çóµ÷¼Á +5 ¿×Ö¾ºÆ 2026-03-12 10/500 2026-03-16 09:01 by ÓàêÍ&
[»ù½ðÉêÇë] NSFCÉ걨ÊéÀïÉêÇëÈ˼òÀúÖдú±íÐÔÂÛÖø»¹ÐèÒªÔÚÉ걨Êé×îºóµÄ¸½¼þÀïÃæÔÙÉÏ´«Ò»±éÂð 20+5 NSFC2026ÎÒÀ´ÁË 2026-03-10 14/700 2026-03-15 23:53 by ²»¸ºÉØ»ªµÄ»¢
[¿¼ÑÐ] ²ÄÁϹ¤³Ì327Çóµ÷¼Á +3 xiaohe12w 2026-03-11 3/150 2026-03-14 20:20 by ms629
[¿¼ÑÐ] 267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á +5 SUICHILD 2026-03-12 5/250 2026-03-14 14:53 by jean5056
[¿¼ÑÐ] ¡¾0703»¯Ñ§µ÷¼Á¡¿-Ò»Ö¾Ô¸»ªÖÐʦ·¶´óѧ-Áù¼¶475 +5 Becho359 2026-03-11 5/250 2026-03-14 11:35 by ŶŶ123
[»ù½ðÉêÇë] ÓбØÒª¸ü»»É걨¿ÚÂð 20+3 fannyamoy 2026-03-11 3/150 2026-03-14 00:52 by zhanghaozhu
[¿¼ÑÐ] ²ÄÁϹ¤³Ì,326·Ö£¬Çóµ÷¼Á +6 KRSLSR 2026-03-10 6/300 2026-03-13 23:47 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +6 Çñgl 2026-03-12 7/350 2026-03-13 23:24 by Çñgl
[¿¼ÑÐ] 341Çóµ÷¼Á +3 ·¬ÇÑÍ·--- 2026-03-10 3/150 2026-03-13 23:07 by JourneyLucky
[¿¼ÑÐ] 0703»¯Ñ§Ò»Ö¾Ô¸211 ×Ü·Ö320Çóµ÷¼Á +5 Â꿨°Í¿¨°¡¹þ 2026-03-11 5/250 2026-03-13 21:40 by JourneyLucky
[¿¼ÑÐ] 295Çóµ÷¼Á +3 Сذ×ÐÖ­ 2026-03-12 3/150 2026-03-13 15:17 by vgtyfty
[¿¼ÑÐ] 290Çóµ÷¼Á +7 ADT 2026-03-12 7/350 2026-03-13 15:17 by JourneyLucky
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÊÇLupa°¡ 2026-03-12 3/150 2026-03-13 14:30 by Çóµ÷¼Ázz
[¿¼ÑÐ] ²ÄÁÏר˶274Ò»Ö¾Ô¸ÉÂÎ÷ʦ·¶´óѧÇóµ÷¼Á +4 Ñ¦ÔÆÅô 2026-03-13 4/200 2026-03-13 10:40 by ѧԱ8dgXkO
[¿¼ÑÐ] 333Çóµ÷¼Á +3 152697 2026-03-12 4/200 2026-03-13 07:08 by Iveryant
[¿¼ÑÐ] 420Çóµ÷¼Á +4 ĪÏòÍâÇó11 2026-03-10 6/300 2026-03-12 14:41 by ruiyingmiao
[¿¼ÑÐ] 298Çóµ÷¼Á +3 Vvѽ£¡ 2026-03-10 3/150 2026-03-10 22:40 by ½£Ê«¶Å¿µ
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +3 Èýdd. 2026-03-10 3/150 2026-03-10 15:45 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û