²é¿´: 1653  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

txf8378

½ð³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿Ì¬ÃܶÈÀ§»ó

×Ô¼ºËãµÄPuO2̬Ãܶȣ¬Ò»Ö±ºÜÎÄÏ×ÖеIJ»Ò»Ñù£¬²ÎÊýºÍÎÄÏ×ÖеÄÒ»Ñù£¬²»ÖªµÀÄÄÀï³öÁËÎÊÌ⣬¿ÏÇë´ó¼ÒÖ¸µã
ÓÅ»¯½á¹¹µÄINCAR£º
System=PuO2super
PREC=Accurate
ISPIN=2
MAGMOM= 2*5 2*-5 8*0
GGA=PE
LDAU = .TRUE.
LDAUTYPE = 1
LDAUL = 3 -1
LDAUU = 3.0  0.0
LDAUJ = 1.5 0.0
ISTART=0; ICHARG=2
ISMEAR=0; SIGMA=0.2
NSW=500;   IBRION=2
ISIF=4
POTIM=0.2
EDIFF=1E-5; EDIFFG=-1E-3
ENCUT=520.0
LMAXMIX=6
LREAL= Auto

¾²Ì¬¼ÆËãµÄINCAR£º
System=PuO2
PREC=Accurate
ISPIN=2
MAGMOM= 2*5 2*-5 8*0
GGA=PE
LDAUTYPE = 1
LDAUL = 3 -1
LDAUU = 3.0  0.0
LDAUJ = 1.5 0.0
ISTART=0; ICHARG=2
ISMEAR=0 SIGMA=0.2
ENCUT=500.0
LMAXMIX=6
LORBIT=11
LREAL= Auto

DOSµÄINCAR£º
System=PuO2dos
PREC=Accurate
ISPIN=2
GGA=PE
LDAU = .TRUE.
LDAUTYPE = 1
LDAUL = 3 -1
LDAUU = 3.0  0.0
LDAUJ = 1.5 0.0
ISTART=1; ICHARG=11
ISMEAR=-5
ENCUT=500.0
NEDOS=3000
LMAXMIX=6
EMAX=15
EMIN=2
NBANDS=120
LORBIT=11

ÎÄÏ×ÖеÄDOS


ÎÒ×÷³öDOS
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

txf8378

½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by ufo991 at 2011-03-06 16:12:27:
ÎÄÏ×ÖеÄÊÇPuµÄ5fºÍOµÄ2pµÄ£¬Â¥Ö÷Ìù³öµÄÊÇôͼ£¿

ÎÒµÄÊÇ×ܵÄ̬ÃܶÈͼ£¬ÎÄÏ×ÖеÄÒ²Ó¦¸ÃÊÇ×ܵģ¬Ö»²»¹ý°Ñ5fµÄºÍ2p±ê³öÀ´ÁË
3Â¥2011-03-06 16:19:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

ufo991

Ìú³æ (ÕýʽдÊÖ)


¡ï
txf8378(½ð±Ò+1): 2011-03-06 17:30:49
zzy870720z(½ð±Ò+1): ллÌÖÂÛ 2011-03-06 22:36:55
ÎÄÏ×ÖеÄÊÇPuµÄ5fºÍOµÄ2pµÄ£¬Â¥Ö÷Ìù³öµÄÊÇôͼ£¿
2Â¥2011-03-06 16:12:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

woshilaoer8381

ÖÁ×ðľ³æ (ÖªÃû×÷¼Ò)


¡ï
txf8378(½ð±Ò+1): 2011-03-06 17:31:22
zzy870720z(½ð±Ò+1): лл½»Á÷ 2011-03-06 22:37:16
ÒýÓûØÌû:
Originally posted by txf8378 at 2011-03-06 13:56:43:
×Ô¼ºËãµÄPuO2̬Ãܶȣ¬Ò»Ö±ºÜÎÄÏ×ÖеIJ»Ò»Ñù£¬²ÎÊýºÍÎÄÏ×ÖеÄÒ»Ñù£¬²»ÖªµÀÄÄÀï³öÁËÎÊÌ⣬¿ÏÇë´ó¼ÒÖ¸µã
ÓÅ»¯½á¹¹µÄINCAR£º
System=PuO2super
PREC=Accurate
ISPIN=2
MAGMOM= 2*5 2*-5 8*0
GGA=PE
LDAU = .TR ...

ÎÄÏ×ÊǼÓU ¼ÆËãµÄ
5Â¥2011-03-06 16:41:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

txf8378

½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by woshilaoer8381 at 2011-03-06 16:41:20:
ÎÄÏ×ÊǼÓU ¼ÆËãµÄ

ÎÒµÄÒ²ÊǼÓUµÄ£¬²ÎÊýºÍÎÄÏ×µÄÒ»Ñù
6Â¥2011-03-06 17:30:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼²©] »·¾³ÁìÓòÈ«¹úÖØµãʵÑéÊÒÕÐÊÕ²©Ê¿1-2Ãû +3 QGZDSYS 2026-03-13 3/150 2026-03-18 00:13 by PY-Hzb
[¿¼ÑÐ] 277µ÷¼Á +5 ×ÔÓɼå±ý¹û×Ó 2026-03-16 6/300 2026-03-17 19:26 by Àîleezz
[¿¼ÑÐ] ²ÄÁÏר˶326Çóµ÷¼Á +6 Ä«ìÏæ¦Ý· 2026-03-15 7/350 2026-03-17 17:10 by ruiyingmiao
[¿¼ÑÐ] 085601Çóµ÷¼Á +4 Du.11 2026-03-16 4/200 2026-03-17 17:08 by ruiyingmiao
[¿¼ÑÐ] 332Çóµ÷¼Á +6 Zz°æ 2026-03-13 6/300 2026-03-17 17:03 by ruiyingmiao
[¿¼ÑÐ] 26¿¼ÑÐÇóµ÷¼Á +6 ؼºêSir 2026-03-13 6/300 2026-03-17 16:13 by ×íÔÚ·çÀï
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +5 heming3743 2026-03-16 5/250 2026-03-17 14:03 by Ó¸ÒÌ«¼àÍõ¹«¹«
[¿¼ÑÐ] 0854¿ØÖƹ¤³Ì 359Çóµ÷¼Á ¿É¿çרҵ +3 626776879 2026-03-14 9/450 2026-03-16 17:42 by 626776879
[¿¼ÑÐ] 070303Ò»Ö¾Ô¸Î÷±±´óѧѧ˶310ÕÒµ÷¼Á +5 dÈçÔ¸Éϰ¶ 2026-03-12 8/400 2026-03-16 15:19 by peike
[¿¼ÑÐ] 277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á +3 ×ÔÓɼå±ý¹û×Ó 2026-03-16 3/150 2026-03-16 14:10 by ÔËÆøyunqi
[¿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
[½Ìʦ֮¼Ò] ½¹ÂÇ +7 Ë®±ùÔÂÔÂÒ°Íà 2026-03-13 9/450 2026-03-16 10:00 by Quakerbird
[¿¼ÑÐ] 26¿¼ÑÐÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ(»ª¶«)305·ÖÇóµ÷¼Á +3 ¼ÎÄêÐÂ³Ì 2026-03-15 3/150 2026-03-15 13:58 by ¹þ¹þ¹þ¹þºÙºÙºÙ
[¿¼ÑÐ] 304Çóµ÷¼Á +6 Mochaaaa 2026-03-12 7/350 2026-03-13 22:18 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] £Û0860£Ý321·ÖÇóµ÷¼Á£¬abÇø½Ô¿É +4 ±¦¹óÈÈ 2026-03-13 4/200 2026-03-13 22:01 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] ËÄ´¨´óѧ085601²ÄÁϹ¤³Ìר˶ ³õÊÔ294Çóµ÷¼Á +4 ×£ÎÒÃǺÃÔÚ¶¬Ìì 2026-03-11 4/200 2026-03-13 21:39 by peike
[¿¼ÑÐ] 26µ÷¼Á/²ÄÁÏ¿ÆÑ§Ó빤³Ì/×Ü·Ö295/ÇóÊÕÁô +9 2026µ÷¼ÁÏÀ 2026-03-12 9/450 2026-03-13 20:46 by 18595523086
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÊÇLupa°¡ 2026-03-12 3/150 2026-03-13 14:30 by Çóµ÷¼Ázz
[¿¼ÑÐ] 0856»¯Ñ§¹¤³Ì280·ÖÇóµ÷¼Á +4 shenzxsn 2026-03-11 4/200 2026-03-13 11:55 by ymwdoctor
[¿¼ÑÐ] 270Çóµ÷¼Á 085600²ÄÁÏÓ뻯¹¤×¨Ë¶ +3 YXCT 2026-03-11 3/150 2026-03-13 10:13 by houyaoxu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û