±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2385  |  »Ø¸´: 13

damao4361556

Ìú³æ (ÕýʽдÊÖ)

[ÇóÖú] ¶ÔÓÚ³¬°û£¬QE ibrav ²ÎÊýµÄѡȡ¡£Öؽð¸Ðл

3*3*3³¬°ûÊÇcubicÏ൥°û¹¹½¨À´µÄ£¬ÏëÇë½ÌÏÂQEÔÚ¼ÆËãµÄʱºò£¬ ibrav  celldm µÈ²ÎÊý¸ÃÔõÃ´Ñ¡È¡ÄØ£¿ÊÇÑ¡ÓÃ×ÔÓÉ×ø±ê±íʾ »¹ÊÇ ÔõôµÄ¡£
Çë¸÷λָµãÏ¡£¡£¡£¡£
ÁíÍâ ÔÚ ÓÅ»¯µÄʱºò ÊÇ·ñÓбØÒª¼ÆËã Ó¦Á¦ ºÍ Ô­×ÓËùÊܵÄÁ¦£¬ ¼´ÉèÖà tstress   tprnfor
»¹ÓÐ ÓÅ»¯Ê± ÓбØÒªÉèÖà nbnd  Âð

ÎÊÌâÓеã¶à£¬Ð»¸÷λָµã
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

liqizuiyang

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
11Â¥: Originally posted by Dirac12345 at 2014-11-19 15:13:41
ÄãºÃ
лл»Ø¸´
celldm£¨1£©£½1¡£89Êǹ̶¨µÄÂð£¿
ÄÇÈç¹û ÎÒ²»Ê¹Óà alat ¶ø ʹÓà angstrom
celldm£¨1£©¸ÃÔõÃ´È¡ÄØ£¿»¹´æÔÚ ÄǸö Ìû×ÓÀïÃæµÄ »»Ëã¹ØÏµÂð£¿Èç celldm£¨1£©£ªcell parameter £½ ʵ¼Ê¾§¸ñ²ÎÊý...

Èç¹ûÖ±½ÓʹÓÃcell_parameters {angsrtom}£¬¾Í²»ÐèÒªÖ¸¶¨celldm(1)ÁË¡£
12Â¥2014-11-19 17:03:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

liqizuiyang

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
damao4361556(ljw4010´ú·¢): ½ð±Ò+2, лл½â´ð£¡ 2014-11-20 20:45:00
1.½¨Òé²ÉÓÃibrav=0£¬È»ºóÖ¸¶¨Ô­°û»ùʸ£»
2. ÓбØÒª£»
3.Èç¹ûÊǽðÊô£¬»òÕß¿¼ÂÇ×ÔÐý¼«»¯£¬ÐèÒªÉèÖÃnbnd£»
2Â¥2014-11-18 14:11:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

damao4361556

Ìú³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by liqizuiyang at 2014-11-18 14:11:16
1.½¨Òé²ÉÓÃibrav=0£¬È»ºóÖ¸¶¨Ô­°û»ùʸ£»
2. ÓбØÒª£»
3.Èç¹ûÊǽðÊô£¬»òÕß¿¼ÂÇ×ÔÐý¼«»¯£¬ÐèÒªÉèÖÃnbnd£»

ÄãºÃ лл¡£
ÎÒ»¹ÏëÎÊÏ ԭ°û»ùʸ ÊÇÖ¸ Ô­°ûµÄ ¾§¸ñ²ÎÊýÂ𣿠»¹ÊÇ ³¬°ûµÄ£¿

ÉèÖà tstress   tprnfor ¶Ô ÓÅ»¯µÄ½á¹¹»áÓÐÓ°ÏìÂ𣿠ÉèÖà ÁË »á Ôö¼Ó¼ÆË㠺ķѰÉ

ÎÒ¼ÆËãµÄÊǰ뵼ÌåÄÉÃײÄÁÏ£¬ÉèÖà nbnd ¿ÉÒÔÓÃĬÈÏÖµÂð£¿

ÆÚ´ý ÄãµÄ»Ø¸´¡£
3Â¥2014-11-19 02:14:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

damao4361556

Ìú³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by liqizuiyang at 2014-11-18 14:11:16
1.½¨Òé²ÉÓÃibrav=0£¬È»ºóÖ¸¶¨Ô­°û»ùʸ£»
2. ÓбØÒª£»
3.Èç¹ûÊǽðÊô£¬»òÕß¿¼ÂÇ×ÔÐý¼«»¯£¬ÐèÒªÉèÖÃnbnd£»

²»ºÃÒâ˼£¬ »¹ÓÐÒ»¸öÎÊÌâ¾ÍÊÇ

ÎÒÈç¹ûÔÚÓÅ»¯Ê± Ö»Óà µ¥¸ö gama µã £¬ ÊäÈëÎļþ ×îºó Kµã ²¿·Ö  Ó¦¸Ã Ôõô ±íÊ¾ÄØ

лл
4Â¥2014-11-19 03:57:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liqizuiyang

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by damao4361556 at 2014-11-19 02:14:32
ÄãºÃ лл¡£
ÎÒ»¹ÏëÎÊÏ ԭ°û»ùʸ ÊÇÖ¸ Ô­°ûµÄ ¾§¸ñ²ÎÊýÂ𣿠»¹ÊÇ ³¬°ûµÄ£¿

ÉèÖà tstress   tprnfor ¶Ô ÓÅ»¯µÄ½á¹¹»áÓÐÓ°ÏìÂ𣿠ÉèÖà ÁË »á Ôö¼Ó¼ÆË㠺ķѰÉ

ÎÒ¼ÆËãµÄÊǰ뵼ÌåÄÉÃײÄÁÏ£¬ÉèÖà nbnd ¿ÉÒÔÓÃĬ ...

³¬°û¾ÍÊÇÖØ¸´N1 x N2 x N3´ÎµÄÔ­°û£¬Òò´ËÕâÀïµÄ¡°Ô­°û»ùʸ¡±Ö¸µÄÊÇÕâ¸ö³¬°ûµÄ»ùʸ¡£

QEÓÅ»¯Ô­×Ó×ø±êͬʱʹÓÃÁ¦ÅоݺÍÄÜÁ¿Åоݣ¬tstressºÍtprnforÕâÁ½¸ö±äÁ¿²»»áÓ°Ïì×îÖÕ½á¹û£¬¶Ô×ܼÆËãÁ¿µÄÓ°Ïì¿ÉºöÂÔ²»¼Æ¡£

¿ÉÒÔʹÓÃĬÈÏnbnd¡£
5Â¥2014-11-19 09:30:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liqizuiyang

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by damao4361556 at 2014-11-19 03:57:09
²»ºÃÒâ˼£¬ »¹ÓÐÒ»¸öÎÊÌâ¾ÍÊÇ

ÎÒÈç¹ûÔÚÓÅ»¯Ê± Ö»Óà µ¥¸ö gama µã £¬ ÊäÈëÎļþ ×îºó Kµã ²¿·Ö  Ó¦¸Ã Ôõô ±íÊ¾ÄØ

лл...

°ëµ¼ÌåÄÜÖ»ÓÅ»¯gammaµãÂ𣿷Ö×Ó£¿

ÓÐÁ½ÖÖд·¨£¬µÚÒ»ÖÖÊÇK_POINTS {gamma}£¬ÏÂÃæÊ²Ã´¶¼Ã»ÓУ»
µÚ¶þÖÖÊÇ
K_POINTS {automatic}
1 1 1 0 0 0
6Â¥2014-11-19 09:32:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

damao4361556

Ìú³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by liqizuiyang at 2014-11-19 09:32:13
°ëµ¼ÌåÄÜÖ»ÓÅ»¯gammaµãÂ𣿷Ö×Ó£¿

ÓÐÁ½ÖÖд·¨£¬µÚÒ»ÖÖÊÇK_POINTS {gamma}£¬ÏÂÃæÊ²Ã´¶¼Ã»ÓУ»
µÚ¶þÖÖÊÇ
K_POINTS {automatic}
1 1 1 0 0 0...

лл»Ø¸´£¬ÎÒÌåϵ·Ç³£´ó »¹ÊÇ»ùÓÚÁ¢·½ÏࠠΪ¼õÉÙ¼ÆËãºÄ·Ñ ËùÒÔÏë¾ÍÖ±½ÓÓÃgamaµãÀ´ÓÅ»¯¡£
ÎҼǵÃÒÔǰ¿´¹ýÒ»¸öÌû×Ó Ëµ¶ÔÓÚKµã ÓÅ»¯µÄʱºò£º
¼ÆËãÁ¿²»´ó ¿ÉÒÔÓà ¶àKµã£¬
¼ÆËãÁ¿ÊÊÖÐ ¿ÉÒÔ ×Ô¶¯²úÉúKµã
¼ÆËãÁ¿ºÜ´óµÄʱºò  ¿ÉÒÔÓõ¥gamaµã
ÊÇÕâÑù°É£¬µ«ÊÇÈç¹ûÓÃgamaµãÓÅ»¯£¬ÄÜ´ø ¼ÆËãµÄʱºò ±ØÐëÒªÓõ½ ¶àKµã °É£¿

ÕâÀïµÄ»ùʸ ¾Í ÊÇ ³¬°û µÄ¾§¸ñ²ÎÊý°É£¿
ÄÇÔÚÖ¸¶¨ibrav=0ÒÔºó »¹ÐèÒªÉèÖà celldm(1) = **Â𣿠Õâ¸ö** Ò²ÊǾ§¸ñ²ÎÊý°É
7Â¥2014-11-19 10:00:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Dirac12345

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by liqizuiyang at 2014-11-19 09:32:13
°ëµ¼ÌåÄÜÖ»ÓÅ»¯gammaµãÂ𣿷Ö×Ó£¿

ÓÐÁ½ÖÖд·¨£¬µÚÒ»ÖÖÊÇK_POINTS {gamma}£¬ÏÂÃæÊ²Ã´¶¼Ã»ÓУ»
µÚ¶þÖÖÊÇ
K_POINTS {automatic}
1 1 1 0 0 0...

ÄãºÃ
ÇëÎÊÏ ÎÒÔÚ±ðµÄÌû×ÓÉÏ¿´µ½ ÁË ¹ØÓÚ ibrav celldm(1)µÄÉèÖÃÎÊÌâ¡£
ÎÒÏëÎÊÏ celldm(1)=1.89 ÊÇÔõôÀ´µÄÄØ£¬ÎªÊ²Ã´Òª1/0.529ÄØ£¿»¹ÓÐcell_parameterµÄĬÈϵ¥Î»ÊÇ Angstrom Â𣿠»ùʸÓëcelldm(1)µÄ¹ØÏµÊÇÈçÒÔÏÂÄÚÈÝËù˵µÄÂð£¿
ÒÔÏÂÊÇÌû×Ó²¿·ÖÄÚÈÝ£¬±§Ç¸·¢²»ÁËÁ´½Ó¶î·ñÔò»á±»Ð¡Ä¾³æºÍгµô
==========================
ibrav=0,celldm(1)=3.776000,nat=12,ntyp=2,
ÉÏÃæµÄ²¿·Öcelldm(1)=3.776000ÐÞ¸ÄΪcelldm(1)=1.89£¬ÆäÖÐ1.89Õâ¸öȡֵµÄÓÉÀ´ÊÇ1/0.529¡£ÕâÊÇÒòΪ´ÓÄúµÄLattice vectorÀ´¿´Äú²ÉÓõĵ¥Î»ÊÇAngstrom£¬µ«ÊÇÎÒ°´ÕÕÕâ¸öÊäÈ뱨´íÁË£¬Ëƺõ²»Ö§³ÖÔÚCELL_PARAMETERSºóÃæ¼ÓÉϵ¥Î»¡£¶øÄ¬Èϵĵ¥Î»ÊÇBohr£¬ÎÒÃÇÔÚÕâ¸öλÖýøÐл»Ë㣬²¢ÇÒTiO2ÈñîÑ¿óµÄ001ÃæµÄaºÍbÓ¦¸ÃÊÇ3.776Angstrom¡£
Èç¹û°´ÕÕÄúÔ­ÏȵÄÉèÖã¬Êµ¼Ê¼ÆËã²ÉÓõÄaºÍb»á±äΪ
a=3.776000*3.776000 b=3.776000*3.776000 c=19.0875880*3.776000£¬ÕâÀﵥλҲ»áÊÇBohr£¬ÕâÑù²»ÊÕÁ²Ò²·Ç³£Õý³£¡£
celldm(1)Õâ¸ö²ÎÊýÏ൱ÓÚÒ»¸öÕûÌå¾§¸ñµÄ±ê¶ÈÒò×Ó
celldm*CELL_PARAMETERS²ÅÊÇʵ¼ÊµÄ¾§¸ñ²ÎÊý
¶¼ÊÇ˹̹ÈǵĻö
8Â¥2014-11-19 11:05:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liqizuiyang

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
8Â¥: Originally posted by Dirac12345 at 2014-11-19 11:05:50
ÄãºÃ
ÇëÎÊÏ ÎÒÔÚ±ðµÄÌû×ÓÉÏ¿´µ½ ÁË ¹ØÓÚ ibrav celldm(1)µÄÉèÖÃÎÊÌâ¡£
ÎÒÏëÎÊÏ celldm(1)=1.89 ÊÇÔõôÀ´µÄÄØ£¬ÎªÊ²Ã´Òª1/0.529ÄØ£¿»¹ÓÐcell_parameterµÄĬÈϵ¥Î»ÊÇ Angstrom Â𣿠»ùʸÓëcelldm(1)µÄ¹ØÏµÊÇÈçÒÔ ...

ÕâôÉèÖô¿´âÊÇÒòΪXCrysDen²»ÄÜʶ±ðCELL_PARAMETERS {angstrom}£¬Òò´ËÖ»ÄÜÓÃCELL_PARAMETERS {alat}£¬²¢ÇÒÉèÖÃcelldm(1)=1.89£¬ÕâÑù»ùÊ¸×ø±ê¾Í¿ÉÒÔÖ±½ÓÒÔangstromΪµ¥Î»¡£

cell_parameterµ¥Î»ÊÇalat£¬¾ÍÊÇcelldm(1)µÄÖµ£¬celldm(1)µ¥Î»ÊÇbohr¡£
9Â¥2014-11-19 11:50:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liqizuiyang

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by damao4361556 at 2014-11-19 10:00:22
лл»Ø¸´£¬ÎÒÌåϵ·Ç³£´ó »¹ÊÇ»ùÓÚÁ¢·½ÏࠠΪ¼õÉÙ¼ÆËãºÄ·Ñ ËùÒÔÏë¾ÍÖ±½ÓÓÃgamaµãÀ´ÓÅ»¯¡£
ÎҼǵÃÒÔǰ¿´¹ýÒ»¸öÌû×Ó Ëµ¶ÔÓÚKµã ÓÅ»¯µÄʱºò£º
¼ÆËãÁ¿²»´ó ¿ÉÒÔÓà ¶àKµã£¬
¼ÆËãÁ¿ÊÊÖÐ ¿ÉÒÔ ×Ô¶¯²úÉúKµã
¼ÆËãÁ¿ºÜ´óµÄ ...

ÄÜ´ø¼ÆËã±ØÐëÒªÓõ½¶àKµã¡£

celldm(1)ÊÇËõ·ÅÒò×Ó£¬²»Ò»¶¨ÒªµÈÓÚ¾§¸ñ³£Êý¡£
10Â¥2014-11-19 11:51:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ damao4361556 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »·¾³¹¤³Ì297·ÖÇóµ÷¼ÁÒ»Ö¾Ô¸º¼¸ßÔº +3 GENJIOW 2026-03-31 3/150 2026-03-31 12:49 by Éϰ¶¿ì¿ì
[¿¼ÑÐ] 334Çóµ÷¼Á +7 Trying] 2026-03-31 7/350 2026-03-31 12:33 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ÉúÎÑÐ337·ÖÇóµ÷¼Á +3 cgxin 2026-03-30 5/250 2026-03-31 11:47 by cgxin
[¿¼ÑÐ] 313Çóµ÷¼Á +6 Âô¸ö¹Ø×Ó°É 2026-03-31 6/300 2026-03-31 10:58 by Jaylen.
[¿¼ÑÐ] 0703»¯Ñ§ +19 ÄÝÄÝninicgb 2026-03-27 19/950 2026-03-31 10:55 by ÂÞÎļ§.
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤329·ÖÇóµ÷¼Á +5 ÕâÊÇÓÐÌ«ÑôÍÛ 2026-03-25 5/250 2026-03-31 09:59 by luoyongfeng
[¿¼ÑÐ] 293·ÖÇóµ÷¼Á£¬ÍâÓïΪ¶íÓï +5 ¼ÓÒ»Ò»¾Å 2026-03-31 5/250 2026-03-31 09:39 by zhshch
[¿¼ÑÐ] 327Çóµ÷¼Á +5 С¿¨²»¿¨. 2026-03-29 5/250 2026-03-30 19:30 by Wang200018
[¿¼ÑÐ] 322Çóµ÷¼Á +10 ËÎÃ÷ÐÀ 2026-03-27 10/500 2026-03-30 18:47 by 544594351
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á +6 µ¤ÇàÄÌ¸Ç 2026-03-26 8/400 2026-03-30 18:33 by ̽123
[¿¼ÑÐ] 286Çóµ÷¼Á +5 Faune 2026-03-30 5/250 2026-03-30 17:15 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] »¯Ñ§308·Öµ÷¼Á +7 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-30 8/400 2026-03-30 13:02 by ÄãºÃÃ÷ÌìÄãºÃ
[¿¼ÑÐ] 318Çóµ÷¼Á +7 ³Â³¿79 2026-03-30 7/350 2026-03-30 10:49 by ̽123
[¿¼ÑÐ] ¿¼Ñе÷¼Á +7 СÀ¯ÐÂ±Ê 2026-03-29 7/350 2026-03-29 19:00 by ѧԱ8dgXkO
[¿¼ÑÐ] Çóµ÷¼Á +6 «lty 2026-03-25 7/350 2026-03-28 13:13 by ÌÆãå¶ù
[¿¼ÑÐ] µ÷¼Á +3 ºÃºÃ¶ÁÊé¡£ 2026-03-28 3/150 2026-03-28 12:04 by Íõ±£½Ü33
[¿¼ÑÐ] ²ÄÁÏ277Çóµ÷¼Á +7 min3 2026-03-24 7/350 2026-03-28 11:39 by xuxiang
[¿¼ÑÐ] 339Çóµ÷¼Á£¬Ïëµ÷»Ø½­ËÕ +6 ¿¾ÂóÑ¿ 2026-03-27 8/400 2026-03-28 10:40 by ¿¾ÂóÑ¿
[¿¼ÑÐ] 0856µ÷¼Á +5 ÇóÇóÈÃÎÒÓÐÊé¶Á° 2026-03-26 6/300 2026-03-27 15:12 by caszguilin
[¿¼ÑÐ] 296Çóµ÷¼Á +4 Íô£¡£¿£¡ 2026-03-25 7/350 2026-03-25 16:41 by Íô£¡£¿£¡
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û