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tangosnow

木虫 (小有名气)

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注册: 2007-03-17
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 计算NMR中出现的问题

各位兄弟姐妹，我在用gipaw.x计算alpha-Na2Si2O5的nmr参数时，出现下面的情况：

stopping ...stopping ...
from  cdiaghg  : error #    169
problems computing cholesky

我实在不太明白这是什么意思，由于GIPAW的赝势在同类元素中计算出的结果可以和实验值对应，所以我怀疑是不是原子坐标出现了问题，我把system和atomic position两部分贴上：

&system
ibrav = 8
celldm(1) = 12.1112
celldm(2) = 2.4063
celldm(3) = 0.7639
nat = 36
ntyp = 3
ecutwfc = 40
ecutrho = 500

ATOMIC_POSITIONS crystal

  O 0.1793300000000000 0.3478600000000001 0.6170700000000000
  O  -0.0469200000000000 0.4214100000000001 0.2394500000000000
  O  -0.1793300000000000  -0.3478600000000001 0.6170700000000000
  O 0.0469200000000000  -0.4214100000000001 0.2394500000000000
  O  -0.1793300000000000 0.3478600000000001  -0.6170700000000000
  O 0.0469200000000000 0.4214100000000001  -0.2394500000000000
  O 0.1793300000000000  -0.3478600000000001  -0.6170700000000000
  O  -0.0469200000000000  -0.4214100000000001  -0.2394500000000000
  O  -0.1793300000000000  -0.3478600000000001  -0.6170700000000000
  O 0.0469200000000000  -0.4214100000000001  -0.2394500000000000
  O 0.1793300000000000 0.3478600000000001  -0.6170700000000000
  O  -0.0469200000000000 0.4214100000000001  -0.2394500000000000
  O 0.1793300000000000  -0.3478600000000001 0.6170700000000000
  O  -0.0469200000000000  -0.4214100000000001 0.2394500000000000
  O  -0.1793300000000000 0.3478600000000001 0.6170700000000000
  O 0.0469200000000000 0.4214100000000001 0.2394500000000000
  O 0.0000000000000000 0.2500000000000000 0.2392900000000000
  O 0.0000000000000000  -0.2500000000000000 0.2392900000000000
  O 0.0000000000000000 0.2500000000000000  -0.2392900000000000
  O 0.0000000000000000  -0.2500000000000000  -0.2392900000000000
Na 0.0988800000000000 0.5603600000000000 0.2370400000000000
Na  -0.0988800000000000  -0.5603600000000000 0.2370400000000000
Na  -0.0988800000000000 0.5603600000000000  -0.2370400000000000
Na 0.0988800000000000  -0.5603600000000000  -0.2370400000000000
Na  -0.0988800000000000  -0.5603600000000000  -0.2370400000000000
Na 0.0988800000000000 0.5603600000000000  -0.2370400000000000
Na 0.0988800000000000  -0.5603600000000000 0.2370400000000000
Na  -0.0988800000000000 0.5603600000000000 0.2370400000000000
Si 0.1051600000000000 0.3429800000000002 0.2962400000000000
Si  -0.1051600000000000  -0.3429800000000002 0.2962400000000000
Si  -0.1051600000000000 0.3429800000000002  -0.2962400000000000
Si 0.1051600000000000  -0.3429800000000002  -0.2962400000000000
Si  -0.1051600000000000  -0.3429800000000002  -0.2962400000000000
Si 0.1051600000000000 0.3429800000000002  -0.2962400000000000
Si 0.1051600000000000  -0.3429800000000002 0.2962400000000000
Si  -0.1051600000000000 0.3429800000000002 0.2962400000000000

alpha-Na2Si2O5的信息如下：
Reference Acta Crystallographica B (24,1968-38,1982)
         (1968), 24, 13-19
Unit Cell 6.409(2) 15.422(4) 4.896(2) 90. 90. 90.
Vol       483.92
Z          4
Space Group P c n b
SG Number 60
Cryst Sys orthorhombic
Pearson    oP36
Wyckoff    d4 c
R Value    .039
Red Cell P  4.896 6.409 15.422 90 90 90 483.919
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Atom  # OX SITE    x          y          z          SOF    H
Na 1  +1 8 d 0.09888(15) 0.56036(5)  0.23704(16) 1.       0
Si 1  +4 8 d 0.10516(9)  0.34298(3)  0.29624(9)    1.       0
O 1  -2 4 c 0          0.25       0.23929(42) 1.       0
O 2  -2 8 d 0.17933(25) 0.34786(9)  0.61707(26) 1.       0
O 3  -2 8 d -.04692(26) 0.42141(9)  0.23945(28) 1.       0
Lbl  Type    U11       U22       U33       U12       U13       U23
Na1  Na1+ 0.0153(4) 0.0182(4) 0.0130(3) 0.0008(4) 0.0003(3) -.0008(3)
Si1  Si4+ 0.0104(3) 0.0089(2) 0.0056(2) -.0010(2) -.0005(2) 0.0001(2)
O1 O2-  0.0281(13)  0.0156(9) 0.0172(9) -.011(1) 0          0
O2 O2-  0.0121(7) 0.0219(6) 0.0074(5) 0.0027(6) -.0005(5) -.0007(5)
O3 O2-  0.0165(8) 0.0161(6) 0.0129(6) 0.0034(6) -.0017(5) 0.0004(5)
*end for ICSD #34669

请指点一下

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