±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 696  |  »Ø¸´: 21
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

bingmou

½ð³æ (ÖøÃûдÊÖ)

¡ï
aylayl08(½ð±Ò+1,VIP+0):¸Ðл²ÎÓë 12-12 10:53
ÄãΪʲôҪ¼ÓPSTRESS=200Õâô´óµÄË®¾²Ñ¹ÄØ£¿ÄãÊÇÏë¼ÆËãÔÚ¸ßѹϾ§Ìåת±ä£¿
11Â¥2009-12-11 22:18:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wuchenwf

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

¡ï
aylayl08(½ð±Ò+1,VIP+0):¸Ðл²ÎÓë 12-12 10:52
ÒýÓûØÌû:
Originally posted by calos818 at 2009-12-11 11:00:
ÔÚÔËÐÐVASPʱ³öÏÖÒÔÏ´íÎó£¬beta-tin½á¹¹£¬INCARÊÇ
PREC=Accurate
ISIF=3
IBRION=2
NSW=50
ISMEAR=0
SIGMA=0.01
PSTRESS=200
LCHARG=F
LWAVE=F
EDIFF=1E-4;EDIFFG= -1E-3
ÆÁÄ»ÉϾͳöÏÖhit a member th ...

starÎҸоõÓ¦¸ÃÊDz¨Ê¸Èº£¬Ã»Ì«¿´Ã÷°×ÄãµÄPOSCAR£¬Õâ¸öÊÇʲô½á¹¹°¡
12Â¥2009-12-11 22:21:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bingmou

½ð³æ (ÖøÃûдÊÖ)

¡ï ¡ï
aylayl08(½ð±Ò+2,VIP+0):¸Ðл²ÎÓë 12-12 10:52
ÎÒ²ÂstarÊDz¨Ê¸ÐÇ¡£
\beta-SnµÄ½á¹¹£º
http://cst-www.nrl.navy.mil/lattice/struk/a5.html
http://cst-www.nrl.navy.mil/lattice/struk.picts/a5.s.png

[ Last edited by bingmou on 2009-12-11 at 22:28 ]
13Â¥2009-12-11 22:26:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wuchenwf

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

ÒýÓûØÌû:
Originally posted by bingmou at 2009-12-11 22:26:
ÎÒ²ÂstarÊDz¨Ê¸ÐÇ¡£
\beta-SnµÄ½á¹¹£º
http://cst-www.nrl.navy.mil/lattice/struk/a5.html
http://cst-www.nrl.navy.mil/lattice/struk.picts/a5.s.png

[ Last edited by bingmou  ...

Á´½ÓÉϲ»È¥ÁË£¬ÄǸöÃÀ¹úº£¾üµÄÍøÕ¾Ã²ËÆ¶ÔÖйúÈËÏÞÖÆÁË¡£Éϲ»È¥
14Â¥2009-12-11 23:01:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bingmou

½ð³æ (ÖøÃûдÊÖ)

ΪʲôÎÒ¾ÍÄÜÉÏÈ¥ÄØ£¿Ã»ÓÐÈκÎÎÊÌâ°¢£¬ÄãûÓÐÁ¬½Ó¹ú¼ÊÍø°É
15Â¥2009-12-12 00:17:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

calos818

ľ³æ (ÖøÃûдÊÖ)

ÐÂÈ˲ËÄñ

ÒýÓûØÌû:
Originally posted by wuchenwf at 2009-12-11 22:21:


starÎҸоõÓ¦¸ÃÊDz¨Ê¸Èº£¬Ã»Ì«¿´Ã÷°×ÄãµÄPOSCAR£¬Õâ¸öÊÇʲô½á¹¹°¡

ÒòΪÎÒ¶Ôbeta-tin½á¹¹²»Á˽⣬ËùÒÔÏàÐÅÁËvasp¹Ù·½µÄ³õѧÊÖ°ÑÊֵĽ̳ÌÀïÃæµÄPOSCAR£¬Ã»Ïëµ½Óöµ½Õâ¸ö´íÎó
16Â¥2009-12-12 08:38:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

calos818

ľ³æ (ÖøÃûдÊÖ)

ÐÂÈ˲ËÄñ

¡ï
aylayl08(½ð±Ò+1,VIP+0):¸Ðл²ÎÓë 12-12 10:51
ÒýÓûØÌû:
Originally posted by bingmou at 2009-12-11 22:18:
ÄãΪʲôҪ¼ÓPSTRESS=200Õâô´óµÄË®¾²Ñ¹ÄØ£¿ÄãÊÇÏë¼ÆËãÔÚ¸ßѹϾ§Ìåת±ä£¿

Êǵģ¬ÎÒÏë¼ÆËãѹÁ¦ÏµĽṹת±ä£¬ÊDz»ÊÇÕâô×öÉèÖÃpstress?»¹ÊÇÔõôµÄ
17Â¥2009-12-12 08:39:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bingmou

½ð³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
aylayl08(½ð±Ò+3,VIP+0):лл²ÎÓëÌÖÂÛ 12-12 19:58
ѹÁ¦µÄ¾§¸ñת±äÎÒûÓÐ×ö¹ý£¬µ«ÊÇ¿´µ½¼ÓÁËPSTRESSÖ®ºóÌåϵ×îºóÔÚÁ½¸ö̬֮¼ä±äÀ´±äÈ¥²»ÊÕÁ²£¬×îºóVASP¾ÍÌáʾÕâ¸ö¶«Î÷Ëü¾õµÃÒѾ­Ã»ÓбØÒªËãÏÂÈ¥ÁË¡£

¹À¼ÆÕâ¸öÖµÒªÉèÖÃÕýÈ·²ÅÄÜÊÕÁ²£¬PSTRESS=200ÎÒ²»ÖªµÀÊÇʲôµ¥Î»£¬Èç¹ûÊÇev/A^3µÄ»°£¬200¾ÍÊDZíʾ32GPa£¬ÍⲿÄÜÌṩÕâô´óµÄѹÁ¦Âð£¿

ÆäʵÄã¿ÉÒÔ¼ÆËãÔÚ²»Í¬Ñ¹Á¦ÏÂÌåϵµÄÄÜÁ¿£¬´Ó¶øËµÃ÷ijһ¸ö¾§Ìå½á¹¹ÊÇÑÇÎÈÏ࣬ÓÐת±äµÄÇ÷ÊÆ¡£ÏÖÔÚ¾ÍÊÇÓÃVASPÇ¿ÐÐ×ö¾§Ìåת±ä£¬Õâ²»ÊÇVASPµÄÇ¿Ï׼ȷ¶È²»¹»ÊÇÒ»»ØÊ£¬µÚÒ»ÐÔÔ­Àí¼ÆËãµç×Ó»ù̬±È½ÏºÃ£¬Ë㶯Á¦Ñ§Ê¼ÖÕÄÜÁ¦ÓÐÏÞ

[ Last edited by bingmou on 2009-12-12 at 12:05 ]
18Â¥2009-12-12 12:03:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

calos818

ľ³æ (ÖøÃûдÊÖ)

ÐÂÈ˲ËÄñ

¡ï ¡ï
aylayl08(½ð±Ò+2,VIP+0):ллÌÖÂÛ 12-12 19:59
ÒýÓûØÌû:
Originally posted by bingmou at 2009-12-12 12:03:
ѹÁ¦µÄ¾§¸ñת±äÎÒûÓÐ×ö¹ý£¬µ«ÊÇ¿´µ½¼ÓÁËPSTRESSÖ®ºóÌåϵ×îºóÔÚÁ½¸ö̬֮¼ä±äÀ´±äÈ¥²»ÊÕÁ²£¬×îºóVASP¾ÍÌáʾÕâ¸ö¶«Î÷Ëü¾õµÃÒѾ­Ã»ÓбØÒªËãÏÂÈ¥ÁË¡£

¹À¼ÆÕâ¸öÖµÒªÉèÖÃÕýÈ·²ÅÄÜÊÕÁ²£¬PSTRESS=200ÎÒ²»ÖªµÀÊÇʲôµ¥Î» ...

PSTRESS ±íʾ20GPaµÄѹÁ¦£¬ÎÒËãFCC½á¹¹Ê±Ã»Óöµ½Õâ¸öÎÊÌ⣬¾ÍÊÇBeta-tinºÍbccÓöµ½¹ý£¬vasp¼ÆËã²»ÏÂÈ¥£¬²»Í¬Ñ¹Á¦ÏÂÌåϵµÄÄÜÁ¿ÔõôµÃµ½£¿ÎÒ¿´ÍøÉÏ×ödimond µ½beta-tinµÄ¹èÔÚѹÁ¦ÏµĽṹÏà±ä£¬ËùÒÔÏëÊÔÊÔ¿´£¬µ«²»ÖªµÀËûÃÇÔõô×öѹÁ¦½á¹¹×ª±äµÄ£¬Ôõô¼ÓѹµÄ£¿
19Â¥2009-12-12 12:29:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bingmou

½ð³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
fegg7502(½ð±Ò+2,VIP+0):thank you very much! 12-13 16:33
ÀýÈçÔÚûÓÐѹÁ¦µÄÇé¿öÏ£¬fcc½á¹¹ÄÜÁ¿¸ßÓÚbeta½á¹¹£¬ËµÃ÷fcc²»Îȶ¨

Èç¹û¼ÓÁË20GpaµÄѹÁ¦£¬fccÄÜÁ¿µÍÓÚbetaµÄ½á¹¹£¬ÄÇô˵Ã÷beta²»Îȶ¨£¬ÓпÉÄÜת±ä¡£

ÕâʱºòISIF=2¾Í¿ÉÒÔÁË£¬²»ÒªISIF=3¡£¸öÈËÈÏΪISIF=3ÊDz»Ì«¸ºÔðµÄ×ö·¨£¬¼ÓÁËѹÁ¦ÈÃÕû¸ö¾§¸ñÈ¥¶¯£¬Ì«ÎªÄÑVASPÁË

ËûÃÇÄÇÖÖÊDz»ÊDzÉÓþ­ÑéÊÆ½øÐзÖ×Ó¶¯Á¦Ñ§ÄØ£¿ÄÇÑù»¹¿ÉÒÔ£¬
20Â¥2009-12-12 20:46:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ calos818 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +5 С›g 2026-04-03 5/250 2026-04-06 22:45 by 875465
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤×¨Ë¶329 Çóµ÷¼Á +11 ¶îcc 2026-04-06 11/550 2026-04-06 22:33 by chenzhimin
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉϺ£º£Ñó´óѧ083200ʳƷѧ˶£¬Çóµ÷¼Á£¬½ÓÊÜÆäËûרҵ +9 whatÕÅ 2026-04-01 10/500 2026-04-06 22:15 by qlm5820
[¿¼ÑÐ] £¨µ÷¼Á£©Ò»Ö¾Ô¸±¨¿¼¹þ¶û±õ¹¤Òµ´óѧ0857×ÊÔ´Óë»·¾³×¨Òµ378·Ö¿¼Éú +7 ºÝºÝ¼ÓÓÍ 2026-04-05 8/400 2026-04-06 16:52 by momoð©
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +5 asdasdassda 2026-04-05 5/250 2026-04-06 09:32 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ£¬085600£¬344·ÖÇóµ÷¼Á +9 µ÷¼ÁÉϰ¶«^ 2026-04-05 10/500 2026-04-06 09:30 by dongzh2009
[¿¼ÑÐ] 085500»úеר˶³õÊÔ288Çóµ÷¼Á +3 GZJguo666- 2026-04-05 3/150 2026-04-05 18:06 by jkddd
[¿¼ÑÐ] 306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +7 Àè°ÉÀ²À²ÄãºÜÓÐà 2026-04-03 7/350 2026-04-05 17:18 by Hdyxbekcb
[¿¼ÑÐ] 313Çóµ÷¼Á +5 º£ÈÕº£ÈÕ 2026-04-04 5/250 2026-04-05 15:52 by jndximd
[¿¼ÑÐ] 270Çóµ÷¼Á +9 С½Üpp 2026-03-31 11/550 2026-04-05 11:02 by ·çÓêÎÞÇç
[¿¼ÑÐ] ²ÄÁÏר˶322·Ö +11 ¹þ¹þ¹þºðºðºð¹þ 2026-04-02 11/550 2026-04-04 23:37 by ÓÀ×ÖºÅ
[¿¼ÑÐ] 320Çóµ÷¼Á +3 Ò»ÑùÔ² 2026-04-04 3/150 2026-04-04 22:29 by à£à£à£0119
[¿¼ÑÐ] µ÷¼Á +11 JLLLLLLLLLL 2026-04-03 11/550 2026-04-04 22:21 by hemengdong
[¿¼ÑÐ] 085400µç×ÓÐÅÏ¢319Çóµ÷¼Á£¨½ÓÊÜ¿çרҵµ÷¼Á£© +5 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-03 6/300 2026-04-04 21:50 by hemengdong
[¿¼ÑÐ] 298Çóµ÷¼Á +5 zzz£¬£¬r 2026-04-02 8/400 2026-04-04 19:55 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«±±´óѧ085901ÍÁľר˶345Çóµ÷¼Á +3 zxt11111 2026-04-04 3/150 2026-04-04 14:21 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] Ò»Ö¾Ô¸°²»Õ´óѧ0817»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Çóµ÷¼Á +14 ÎÒ²»ÊÇÖ»Òò 2026-04-02 15/750 2026-04-03 09:49 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +4 Ò»ÑùYWY 2026-04-03 4/200 2026-04-03 09:48 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©¿¼Ñе÷¼Á +5 Ìúº©º©123425 2026-03-31 5/250 2026-04-01 18:01 by syh9288
[¿¼ÑÐ] 08¹¤¿Æ£¬295£¬½ÓÊÜ¿çרҵµ÷¼Á +6 lmnlzy 2026-03-31 6/300 2026-04-01 11:02 by ÄæË®³Ë·ç
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û