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[资源] 用wien2k计算反铁磁详细步骤，举例说明！已有2人参与

以钙钛矿结构SrRuO3为例
SrRuO3的结构文件SrRuO3.struct如下：
Title
P LATTICE,NONEQUIV.ATOMS:  462_Pbnm
MODE OF CALC=RELA unit=ang
10.520128 10.450964 14.824189 90.000000 90.000000 90.000000
ATOM  -1: X=0.99727000 Y=0.01574000 Z=0.25000000
      MULT= 4       ISPLIT= 8
   -1: X=0.00273000 Y=0.98426000 Z=0.75000000
   -1: X=0.50273000 Y=0.51574000 Z=0.25000000
   -1: X=0.49727000 Y=0.48426000 Z=0.75000000
Sr       NPT=  781  R0=0.00001000 RMT= 2.35    Z: 38.0
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= 4       ISPLIT= 8
   -2: X=0.00000000 Y=0.50000000 Z=0.00000000
   -2: X=0.00000000 Y=0.50000000 Z=0.50000000
   -2: X=0.50000000 Y=0.00000000 Z=0.50000000
Ru       NPT=  781  R0=0.00001000 RMT= 1.97    Z: 44.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
                  0.0000000 1.0000000 0.0000000
                  0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.72482000 Y=0.27642000 Z=0.02782000
      MULT= 8       ISPLIT= 8
   -3: X=0.27518000 Y=0.72358000 Z=0.97218000
   -3: X=0.77518000 Y=0.77642000 Z=0.02782000
   -3: X=0.22482000 Y=0.22358000 Z=0.97218000
   -3: X=0.22482000 Y=0.22358000 Z=0.52782000
   -3: X=0.77518000 Y=0.77642000 Z=0.47218000
   -3: X=0.27518000 Y=0.72358000 Z=0.52782000
   -3: X=0.72482000 Y=0.27642000 Z=0.47218000
O       NPT=  781  R0=0.00010000 RMT= 1.75    Z:  8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
                  0.0000000 1.0000000 0.0000000
                  0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.05324000 Y=0.49665000 Z=0.25000000
      MULT= 4       ISPLIT= 8
   -4: X=0.94676000 Y=0.50335000 Z=0.75000000
   -4: X=0.44676000 Y=0.99665000 Z=0.25000000
   -4: X=0.55324000 Y=0.00335000 Z=0.75000000
O       NPT=  781  R0=0.00010000 RMT= 1.75    Z:  8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
                  0.0000000 1.0000000 0.0000000
                  0.0000000 0.0000000 1.0000000
计算反铁磁的步骤为：
1、supercell
输入结构文件SrRuO3.struct
1 1 1, 0 0 0, P, 0 0 0
2、保留具有对称性的结构文件：cp SrRuO3.struct SrRuO3.struct_supergroup
3、mv SrRuO3_super.struct SrRuO3.struct
4、去掉对称性 vi SrRuO3.struct改为以下内容：
Title
P LATTICE,NONEQUIV. ATOMS  5
MODE OF CALC=RELA unit=ang
10.520128 10.450964 14.824189 90.000000 90.000000 90.000000
ATOM 1: X=0.99727000 Y=0.01574000 Z=0.25000000
      MULT= 4       ISPLIT= 8
ATOM 1: X=0.00273000 Y=0.98426000 Z=0.75000000
ATOM 1: X=0.50273000 Y=0.51574000 Z=0.25000000
ATOM 1: X=0.49727000 Y=0.48426000 Z=0.75000000
Sr       NPT=  781  R0=0.00001000 RMT= 2.3500 Z: 38.0
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= 3       ISPLIT= 8
ATOM 2: X=0.00000000 Y=0.50000000 Z=0.00000000
ATOM 2: X=0.00000000 Y=0.50000000 Z=0.50000000
Ru       NPT=  781  R0=0.00001000 RMT= 1.9700 Z: 44.0
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=0.50000000
      MULT= 1       ISPLIT= 8
Ru       NPT=  781  R0=0.00001000 RMT= 1.9700 Z: 44.1
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
                  0.0000000 1.0000000 0.0000000
                  0.0000000 0.0000000 1.0000000
ATOM 3: X=0.72482000 Y=0.27642000 Z=0.02782000
      MULT= 8       ISPLIT= 8
ATOM 3: X=0.27518000 Y=0.72358000 Z=0.97218000
ATOM 3: X=0.77518000 Y=0.77642000 Z=0.02782000
ATOM 3: X=0.22482000 Y=0.22358000 Z=0.97218000
ATOM 3: X=0.22482000 Y=0.22358000 Z=0.52782000
ATOM 3: X=0.77518000 Y=0.77642000 Z=0.47218000
ATOM 3: X=0.27518000 Y=0.72358000 Z=0.52782000
ATOM 3: X=0.72482000 Y=0.27642000 Z=0.47218000
O       NPT=  781  R0=0.00010000 RMT= 1.7500 Z:  8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
                  0.0000000 1.0000000 0.0000000
                  0.0000000 0.0000000 1.0000000
ATOM 4: X=0.05324000 Y=0.49665000 Z=0.25000000
      MULT= 4       ISPLIT= 8
ATOM 4: X=0.94676000 Y=0.50335000 Z=0.75000000
ATOM 4: X=0.44676000 Y=0.99665000 Z=0.25000000
ATOM 4: X=0.55324000 Y=0.00335000 Z=0.75000000
O       NPT=  781  R0=0.00010000 RMT= 1.7500 Z:  8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
                  0.0000000 1.0000000 0.0000000
                  0.0000000 0.0000000 1.0000000
0    NUMBER OF SYMMETRY OPERATIONS
5、初始化计算init_lapw ，其中选择-nm
6、经过上面计算就已经去掉对称性了，再把SrRuO3.struct中Ru=44.1改为44（上面红色标注部分）
7、重新初始化init_lapw，其中选择-ask，根据不同的磁构型选择不同的自旋方向（Sr和O选n,Ru选u和d）
这样就初始化好了，然后直接运行runsp_lapw -cc 0.0001等待计算结果就好啦！

[ Last edited by gzqdyouxia on 2011-6-22 at 21:57 ]

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