±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 307  |  »Ø¸´: 3
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

idoldog

Í­³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿ËãSrTiO3ÄÜ´ø½á¹¹µÃµ½½á¹ûÓÐÎó£¡

ÎÒÔËÐÐÁËÒ»¸öSrTiO3µÄJob£¬µÃµ½ÁËÄÜ´øºÍ̬Ãܶȣ¬µçºÉÃܶȵÈͼ¡£ÎÒ¾õ×ÅÓкܶàÎÊÌ⣬ÏëÇë¸ßÊÖ¸øÓèÖ¸µã¡£

ÏÂͼµÄÄÜ´ø½á¹¹¾ÓÈ»Óв¿·ÖÊÇÆ½µÄ£¬ÎÒÓÃabintËãµÄ½á¹û¿É²»ÊÇÕâÑù×ӵġ£

ÎÒµÄQQÊÇ155192560£¬ÎÒµÄÓÊÏäÊÇzixuan.pkm@gmail.com

ÕâÊǼÆËãÄÜ´øµÄÊäÈëÎļþ
ÒýÓûØÌû:
&CONTROL
  calculation = "bands",
  pseudo_dir  = "../pseudo",
  outdir      = "../tmp",
  restart_mode='from_scratch',
  prefix='SrTiO3'
/
&SYSTEM
   ibrav = 0,
   nat= 5,
   ntyp= 3,
   ecutwfc = 25.0,
   nbnd = 30
/
&electrons
    diagonalization='david'
/
CELL_PARAMETERS cubic
7.6793805 0.0000000 0.0000000
0.0000000 7.6793805 0.0000000
0.0000000 0.0000000 7.6793805
ATOMIC_SPECIES
O  15.9994 O.pbe-van_ak.UPF
Ti 47.867  Ti.pbe-sp-van_ak.UPF
Sr 87.62   Sr.pbe-nsp-van.UPF
ATOMIC_POSITIONS (crystal)
O       0.000000   0.500000   0.500000
O       0.500000   0.000000   0.500000
O       0.500000   0.500000   0.000000
Ti      0.500000   0.500000   0.500000
Sr      0.000000   0.000000   0.000000
K_POINTS
28
   0.0 0.0 0.0 1.0
   0.0 0.0 0.1 1.0
   0.0 0.0 0.2 1.0
   0.0 0.0 0.3 1.0
   0.0 0.0 0.4 1.0
   0.0 0.0 0.5 1.0
   0.0 0.0 0.6 1.0
   0.0 0.0 0.7 1.0
   0.0 0.0 0.8 1.0
   0.0 0.0 0.9 1.0
   0.0 0.0 1.0 1.0
   0.0 0.0 0.0 1.0
   0.0 0.1 0.1 1.0
   0.0 0.2 0.2 1.0
   0.0 0.3 0.3 1.0
   0.0 0.4 0.4 1.0
   0.0 0.5 0.5 1.0
   0.0 0.6 0.6 1.0
   0.0 0.7 0.7 1.0
   0.0 0.8 0.8 1.0
   0.0 0.9 0.9 1.0
   0.0 1.0 1.0 1.0
   0.0 0.0 0.0 1.0
   0.1 0.1 0.1 1.0
   0.2 0.2 0.2 1.0
   0.3 0.3 0.3 1.0
   0.4 0.4 0.4 1.0
   0.5 0.5 0.5 1.0

ÎÒ´¦ÀíºóµÃµ½ÁËÄÜ´ø½á¹¹Í¼Îª£º


[ Last edited by idoldog on 2008-10-20 at 23:58 ]
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

idoldog

Í­³æ (СÓÐÃûÆø)

ÎÒ½«K_POINT»»³ÉÁËautomatic 8 8 8 1 1 1ÄÜ´øÍ¼±ä³ÉÁËÈçÏ£¨µ«ÊÇÕâÖÖÄÜ´øÍ¼²»ÀûÓÚÔĶÁ£©£º


2Â¥2008-10-21 00:20:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

spur

½ð³æ (ÕýʽдÊÖ)

°ïÄ㶥һϣ¬×£ÄãÕÒµ½ÄܺÍÄãÌÖÂÛµÄÈË¡£
3Â¥2008-10-22 16:03:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ idoldog µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 353Çóµ÷¼Á +3 MayUxw1 2026-04-03 3/150 2026-04-03 20:18 by ²Ë³æqwe
[¿¼ÑÐ] 297Çóµ÷¼Á +7 ljy20040718£¡ 2026-04-03 7/350 2026-04-03 20:10 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ324Çóµ÷¼Á +13 hanamiko 2026-04-01 13/650 2026-04-03 18:30 by lsÁõ˧
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ289·Ö +14 ˶ÐǸ° 2026-04-03 14/700 2026-04-03 15:48 by Çç¿Õ210210
[¿¼ÑÐ] Çóµ÷¼Á +4 15064154688 2026-04-03 5/250 2026-04-03 15:07 by zrongyan
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +5 ´ºÈÕÀ´ÐÅ- 2026-04-03 5/250 2026-04-03 15:01 by buqi613
[¿¼ÑÐ] Çóµ÷¼Á +3 ÐÄÏëÊÂ³É¿É 2026-04-03 3/150 2026-04-03 11:22 by wangjy2002
[¿¼ÑÐ] Ò»Ö¾Ô¸aÇø211£¬085601-307·ÖÇóµ÷¼Á +13 µ³¼ÎºÀ 2026-03-31 26/1300 2026-04-03 08:33 by 495374996
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼ÁÒ»Ö¾Ô¸¹þ¹¤´ó324 +10 ãÆÐñ¶« 2026-03-28 12/600 2026-04-02 14:37 by olim
[¿¼ÑÐ] ²ÄÁϹ¤³Ì322·Ö +8 ¹þ¹þ¹þºðºðºð¹þ 2026-04-01 8/400 2026-04-02 11:53 by 3041
[¿¼ÑÐ] 0805Çóµ÷¼Á +8 ÊÇË®·Ö 2026-03-31 8/400 2026-04-02 10:46 by guanxin1001
[¿¼ÑÐ] 385·Ö ÉúÎïѧ£¨071000£©Çóµ÷¼Á +6 qf626 2026-04-01 6/300 2026-04-02 10:39 by guoweigw
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ìµ÷¼Á +18 ÉîVËÞÉá°É 2026-03-30 19/950 2026-04-02 10:28 by sanrepian
[¿¼ÑÐ] Ò»Ö¾Ô¸ÏÃÃÅ´óѧ»¯Ñ§¹¤³Ì£¨×¨Ë¶£©-Êý¶þÓ¢¶þ406·Ö-Çóµ÷¼Á +5 Ïô󻯹¤ 2026-04-01 5/250 2026-04-02 10:03 by jp9609
[¿¼ÑÐ] Ò»Ö¾Ô¸9³õÊÔ366 ±¾Ë«·ÇÇóµ÷¼Á +4 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 4/200 2026-04-02 09:56 by guanxin1001
[¿¼ÑÐ] ¿¼Ñе÷¼Á +12 Amber00 2026-03-31 12/600 2026-04-02 09:04 by sanrepian
[¿¼ÑÐ] 286Çóµ÷¼Á +5 Sa67890. 2026-04-01 7/350 2026-04-01 19:50 by 6781022
[¿¼ÑÐ] 254²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +3 º²¶¬ÁÖéª 2026-03-30 4/200 2026-03-31 17:53 by yishunmin
[¿¼ÑÐ] ÉúÎÑÐ337·ÖÇóµ÷¼Á +4 cgxin 2026-03-30 6/300 2026-03-31 14:18 by ¼Çʱ¾2026
[¿¼ÑÐ] 0703 »¯Ñ§ Çóµ÷¼Á£¬Ò»Ö¾Ô¸É½¶«´óѧ 342 ·Ö +7 Shern¡ª- 2026-03-28 7/350 2026-03-30 16:31 by nothingͶ¸åÖÐ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û