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w6765579

银虫 (小有名气)

应助: 1 (幼儿园)
金币: 220.8
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沙发: 1
帖子: 175
在线: 142.8小时
虫号: 1370631
注册: 2011-08-17
专业: 凝聚态物性 II ：电子结构

[求助] wien2k 结构问题

我用init正常得到的一个结构，然后用optimize命令时，报错“forrtl: severe (59): list-directed I/O syntax error, unit -4, file /dev/pts/46”，求高手帮我看看我结构是不是有问题？结构如下：
PbTe
F LATTICE,NONEQUIV.ATOMS:  2 225 Fm-3m
         RELA
12.390462 12.390462 12.390462 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
      MULT= 1       ISPLIT= 2
Pb1       NPT=  781  R0=0.00000500 RMT= 2.50000 Z: 82.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
                  0.0000000 1.0000000 0.0000000
                  0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000
      MULT= 1       ISPLIT= 2
Te1       NPT=  781  R0=0.00001000 RMT= 2.50000 Z: 52.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
                  0.0000000 1.0000000 0.0000000
                  0.0000000 0.0000000 1.0000000
  48    NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
   1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
   2
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
   3
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
   4
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
   5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
   6
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
   7
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
   8
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
   9
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
   10
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
   11
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
   12
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
   13
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
   14
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
   15
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
   16
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
   17
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
   18
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
   19
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
   20
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
   21
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
   22
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
   23
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
   24
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
   25
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
   26
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
   27
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
   28
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
   29
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
   30
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
   31
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
   32
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
   33
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
   34
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
   35
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
   36
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
   37
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
   38
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
   39
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
   40
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
   41
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
   42
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
   43
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
   44
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
   45
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
   46
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
   47
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
   48

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