Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1788  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ÁõСΰ110

ľ³æ (СÓÐÃûÆø)


[½»Á÷] ¹ØÓÚvaspµÄÎÊÌâ

ÇëÎʸ÷λ´ó³æ£¬Ð¡µÜÔÚ×ö¼ÆË㣬ÓõÄÊÇvasp£¬ÓÉÓÚÊÇÐÂÊÖÈëÃÅ£¬²»ÖªµÀÉèÖÃʲô²ÎÊý£¬²ÅÄܼÆËãÎü¸½ÎïÖÊµÄÆµÂÊ£¬»¹Íû¸æÖª¡£¡£¡£¡£»¹ÓоÍÊÇÊDz»ÊÇÔÚoutcarÀïÃæ¿´ÄØ£¬Õâô¶àƵÂÊ£¬Ôõôȷ¶¨ÄÄÒ»¸öÊÇÕñ¶¯ÆµÂÊÄØ£¬f/iÊÇÊ²Ã´ÄØ£¿Èç¹ûÎÒÒª¼ÆËãÁãµãÄÜÊDz»ÊÇ£¬»¹Òª¿¼ÂÇÊDz»ÊÇÏßÐÔ·Ö×ÓÄØ£¿¹òÇ󡣡£¡£
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

ÁãµãÄÜ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

ÁõСΰ110

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
2Â¥: Originally posted by jpchou at 2013-11-05 17:01:50
OUTCAR ÑeÓÐ vibration frequency and vibration mode
vibration mode Ñe•þï@ʾÿ‚€Ô­×ÓÕñ„Ó·½ÏòÅcÕñ„ÓÁ¿
ÕÒµ½"Ö»ÅcÎü¸½ÎïÓÐêP" µÄ vibration mode
ÆäŒ¦‘ªµÄ vibration frequency ¾ÍÊÇÎü¸½ÎïµÄîlÂÊ

...

jpchouÄãºÃ£¬Ê×ÏÈллÄã¡£¡£ÎÒÏëËãCO2ÔÚCu2OµÄÎü¸½Ê±£¬CO2µÄÕñ¶¯ÆµÂÊ£¬µ«ÎÒÏÖÔÚ»¹ÊDz»»áË㣬ÕâÑùËãµÄ»°vaspµÄ²ÎÊýÔõôÉèÖÃÄØ¡£¡£ÔÚOUTCARÖÐÎÒҲûÓÐÕÒµ½vibration frequency and vibration mode°¡£¬ÎÒÊÇÔÚÏëÁãµãÄÜÖеÄ3N-6£¬Vi¿Ï¶¨ÊÇÕñ¶¯ÆµÂʰ¡£¬ËùÒÔÏëÖªµÀÄÄЩÊÇÕñ¶¯ÆµÂÊ¡£¡£¡£
¹ØÓÚvaspµÄÎÊÌâ
ll.jpg

3Â¥2013-11-05 21:00:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð
¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÁõСΰ110: ½ð±Ò+1 2013-11-07 21:02:37
sunyang1988: ½ð±Ò+2, лл°ïÖú 2013-11-08 09:37:40
OUTCAR ÑeÓÐ vibration frequency and vibration mode
vibration mode Ñe•þï@ʾÿ‚€Ô­×ÓÕñ„Ó·½ÏòÅcÕñ„ÓÁ¿
ÕÒµ½"Ö»ÅcÎü¸½ÎïÓÐêP" µÄ vibration mode
ÆäŒ¦‘ªµÄ vibration frequency ¾ÍÊÇÎü¸½ÎïµÄîlÂÊ

ËùÓÐîlÂʶ¼ÊÇÕñ„ÓîlÂÊ
(²»È»ß€ÓÐʲüNîlÂÊÄØ @_@?)

f/i ÊÇÌ“îl£¬»ò½ÐØ“îl
ÎïÀíÉÏÒ»°ã?íÕfËùÓе퀶¨‘BÆäîlÂʶ¼ÊÇÕýÖµ
Èç¹û³ö¬Fֵؓ~¾ÍÊÇËùÖ^Ì“îl
¾ÍÊÇ·Ç·€¶¨‘B

"Èç¹ûÎÒÒª¼ÆËãÁãµãÄÜÊDz»ÊÇ£¬»¹Òª¿¼ÂÇÊDz»ÊÇÏßÐÔ·Ö×ÓÄØ£¿"
¿´Ÿo
2Â¥2013-11-05 17:01:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÁõСΰ110: ½ð±Ò+1 2013-11-07 21:02:24
sunyang1988: ½ð±Ò+2, лл°ïÖú 2013-11-08 09:38:37
???????:
3?: Originally posted by ??§³?110 at 2013-11-05 21:00:33
jpchou????????§Ý§Ý??????????CO2??Cu2O?????????CO2????????????????????????????????vasp???????????????????OUTCAR???????????vibration frequency and vibration mode????????????????? ...

??§³?110???
????]????? phonon ??
?????????f PHONON CALCULATION ?????????º«????
(??????]??????????)
???????????

??????????????????

ps. ?????§á??? f/i ??
      ????§à??? frequency
     ????????????e??????¦Ë?? frequency
      THz, 2pi THz, cm-1 and meV
     ???? frequency ?????›ö????? vibration mode information
     
     ???????@?N????
     INCAR ???N?? .........
     IBRION = 5  ?¡ã?(VASP5)?????????? 6 7 8
     NFREE = 2 or 4
     POSCAR ???????????O?? T
     ?????
     ?????????????
4Â¥2013-11-05 23:06:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÁõСΰ110

ľ³æ (СÓÐÃûÆø)


???????:
4?: Originally posted by jpchou at 2013-11-05 23:06:04
??§³?110???
????]????? phonon ??
?????????f PHONON CALCULATION ?????????º«????
(??????]??????????)
???????????

??????????????????

ps. ?????§á??? f/i ??
      ????§à? ...

§Ý§Ý???????????
5Â¥2013-11-07 21:02:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©½ÓÊÜ¿çרҵ +8 ÏàÐűػá¹ââÍòÕ 2026-04-13 8/400 2026-04-13 20:26 by biomen
[¿¼ÑÐ] ²ÄÁϸ´ÊÔÇóµ÷¼Á +24 xhhdjdjsjks 2026-04-09 24/1200 2026-04-13 15:49 by ÐÒÃâ ..
[¿¼ÑÐ] 295·ÖÇóµ÷¼Á +13 ?ÒªÉϰ¶? 2026-04-10 13/650 2026-04-12 15:37 by laoshidan
[¿¼ÑÐ] 291Çóµ÷¼Á +8 ¹ØÒä±±. 2026-04-11 8/400 2026-04-12 09:32 by ÄæË®³Ë·ç
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ289 085602 +33 yangæÃ 2026-04-10 34/1700 2026-04-12 08:11 by Art1977
[¿¼ÑÐ] 280Çóµ÷¼Á +7 ÙâÙâÒ¹Ò¹ 2026-04-09 10/500 2026-04-12 00:33 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á +18 MAXâê㯠2026-04-09 20/1000 2026-04-11 23:31 by zhen¡«
[¿¼ÑÐ] 11408¡£358Çóµ÷¼Á +3 TMYzds 2026-04-07 3/150 2026-04-11 17:10 by µªÆøÆøÆø
[¿¼ÑÐ] 085500Çóµ÷¼Á²ÄÁÏ +10 Ò×11122 2026-04-09 10/500 2026-04-11 10:39 by maddjdld
[¿¼ÑÐ] ¿¼Ñе÷¼Á +26 ˶ÐǸ° 2026-04-09 27/1350 2026-04-10 22:24 by Öí»á·É
[¿¼ÑÐ] 309Çóµ÷¼Á +14 wdhw 2026-04-10 15/750 2026-04-10 21:06 by zhouxiaoyu
[¿¼ÑÐ] 22408 366·Ö£¬±¾¿Æ211£¬Ò»Ö¾Ô¸Î÷¹¤´ó +4 Rubt 2026-04-09 4/200 2026-04-10 19:51 by chemisry
[¿¼ÑÐ] 284Çóµ÷¼Á +9 ÈÃÎÒÉϰ¶°É°¢Î÷ 2026-04-09 11/550 2026-04-10 19:18 by ¾¸jing
[¿¼ÑÐ] 314Çóµ÷¼Á +18 xhhdjdjsjks 2026-04-09 19/950 2026-04-10 18:53 by HPUCZ
[¿¼ÑÐ] ³õÊÔ261 +3 AshtÉÙ 2026-04-10 6/300 2026-04-10 16:38 by AshtÉÙ
[¿¼ÑÐ] »úеר368 ÓÐÈ¥´¦Âð +4 ÖÖ´óÊ÷ 2026-04-10 4/200 2026-04-10 15:31 by jiajinhpu
[¿¼ÑÐ] Çóµ÷¼Á +11 ôæôæÒ»ÊéÉú 2026-04-09 13/650 2026-04-10 10:27 by liuhuiying09
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤×Ü·Ö334Çóµ÷¼Á +16 Riot2025 2026-04-08 17/850 2026-04-09 20:19 by maddjdld
[¿¼ÑÐ] ²ÄÁÏ307·ÖÇó´óÀÐ×éÊÕÁô +17 Hllºú 2026-04-07 17/850 2026-04-09 10:53 by liuhuiying09
[¿¼ÑÐ] ÉúÎïѧ328·ÖÇóµ÷¼Á +9 ÉÁµçkkl 2026-04-08 10/500 2026-04-08 21:42 by liuhuiying09
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û