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xiaoxiao45
ÖÁ×ðľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 6 (Ó×¶ùÔ°)
- ½ð±Ò: 19270.3
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3Â¥2014-10-05 23:17:38
liqizuiyang
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- Ó¦Öú: 59 (³õÖÐÉú)
- ½ð±Ò: 6859.5
- É¢½ð: 261
- ºì»¨: 94
- Ìû×Ó: 2093
- ÔÚÏß: 708.9Сʱ
- ³æºÅ: 2366686
- ×¢²á: 2013-03-21
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
2Â¥2014-10-05 16:34:00
liqizuiyang
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 59 (³õÖÐÉú)
- ½ð±Ò: 6859.5
- É¢½ð: 261
- ºì»¨: 94
- Ìû×Ó: 2093
- ÔÚÏß: 708.9Сʱ
- ³æºÅ: 2366686
- ×¢²á: 2013-03-21
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡ï ¡ï ¡ï ¡ï ¡ï
franch: ½ð±Ò+5, лл»ØÌû½»Á÷¡£¡£¡£ 2014-10-06 23:36:41
franch: ½ð±Ò+5, лл»ØÌû½»Á÷¡£¡£¡£ 2014-10-06 23:36:41
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Èç¹ûÓÃQEËãDFT²¿·Ö£¬Óиö¼ò±ã·½·¨¡£ ÏȽøÐÐscf¼ÆË㣬Êä³öÎļþÖÐÕâÒ»²¿·Ö¾ÍÊÇ»ùÊ¸×ø±ê£º crystal axes: (cart. coord. in units of alat) a(1) = ( 4.582581 4.582581 0.000000 ) a(2) = ( 0.000000 4.582581 4.582581 ) a(3) = ( 4.582581 0.000000 4.582581 ) ÕâÒ»²¿·Ö¾ÍÊÇÍ¬Ò»×ø±êϵϵÄÔ×Ó×ø±ê£º Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 2.3756976 2.2068836 2.3756976 ) 2 O tau( 2) = ( 4.6669876 4.4981749 2.3756989 ) 3 O tau( 3) = ( 2.3756989 4.4981749 4.6669876 ) 4 O tau( 4) = ( 4.6669876 6.7894636 4.6669876 ) 5 O tau( 5) = ( 4.4981749 2.3756989 4.4981749 ) 6 O tau( 6) = ( 6.7894636 4.6669876 4.4981749 ) 7 O tau( 7) = ( 4.4981749 4.6669876 6.7894636 ) 8 O tau( 8) = ( 6.7894648 6.9582788 6.7894648 ) 9 Mg tau( 9) = ( 2.2912906 0.0000000 2.2912906 ) 10 Mg tau( 10) = ( 4.5825812 2.2912906 2.2912906 ) 11 Mg tau( 11) = ( 2.2912906 2.2912906 4.5825812 ) 12 Mg tau( 12) = ( 4.5825812 4.5825812 4.5825812 ) 13 Ca tau( 13) = ( 0.0000000 0.0000000 0.0000000 ) 14 Ca tau( 14) = ( 2.2912906 2.2912906 0.0000000 ) 15 Ca tau( 15) = ( 0.0000000 2.2912906 2.2912906 ) 16 Ca tau( 16) = ( 2.2912906 4.5825812 2.2912906 ) |
4Â¥2014-10-06 10:00:31
xiaoxiao45
ÖÁ×ðľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 6 (Ó×¶ùÔ°)
- ½ð±Ò: 19270.3
- É¢½ð: 42
- ºì»¨: 14
- Ìû×Ó: 739
- ÔÚÏß: 676.8Сʱ
- ³æºÅ: 997096
- ×¢²á: 2010-04-15
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
|
ÄãºÃ£¬¸Ð¾õ»¹ÊDz»ÐУ¬ÎÒ°ÑscfµÄÊäÈëÎļþ¸øÄã¿´¿´£¬¿´¿´ÊDz»ÊÇÄijöÎÊÌâÁË &control prefix = 'BFO' calculation = 'scf' restart_mode = 'from_scratch' wf_collect = .false. tstress = .true. tprnfor = .true. outdir = './' wfcdir = './' pseudo_dir = './' / &system ibrav = 5 celldm(1) = 10.71 celldm(4) = 0.5125 nat = 10 ntyp = 3 nbnd = 55 ecutwfc = 140.0 / &electrons electron_maxstep = 100 conv_thr = 1.0d-10 mixing_mode = 'plain' mixing_beta = 0.7 mixing_ndim = 8 diagonalization = 'david' diago_david_ndim = 4 diago_full_acc = .true. / ATOMIC_SPECIES Bi 208.98 Bi.UPF Fe 55.845 Fe.UPF O 15.999 O.UPF ATOMIC_POSITIONS crystal Bi 0.00000000 0.00000000 0.00000000 Bi 0.50000000 0.50000000 0.50000000 Fe 0.22120000 0.22120000 0.22120000 Fe 0.72120000 0.72120000 0.72120000 O 0.53500000 0.94000000 0.39400000 O 0.94000000 0.39400000 0.53500000 O 0.03500000 0.89400000 0.44000000 O 0.39400000 0.53500000 0.94000000 O 0.89400000 0.44000000 0.03500000 O 0.44000000 0.03500000 0.89400000 K_POINTS automatic 5 5 5 1 1 1 |
5Â¥2014-10-06 10:34:25














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