[Wien] linear energy of Re
翠玉 耿
cygeng77 at yahoo.com.cn
Mon Aug 11 07:47:58 CEST 2003
Dear all:
I wonder how to select Re linear energy automatically. Is it just execute run_lapw ¨Cin1new5, once the SCF cycle has converged, from file *.in1new I can get my desired linear energy? am I right? Is there anything else I should do? How about the ¨Cql LIMIT?
The following is the Re.struct and the Re.in1new (after executing run_lapw ¨Cin1new5):
Re.struct
Title
H LATTICE,NONEQUIV.ATOMS: 1
MODE OF CALC=RELA unit=bohr
5.215740 5.215740 8.428340 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Re NPT= 781 R0=0.00000500 RMT= 2.4000 Z: 75.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
1
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.0000000
2
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
3
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
4
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
5
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
6
-1 1 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
7
-1 1 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
8
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
9
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
10
0 1 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
11
0 1 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.0000000
12
0-1 0 0.0000000
1-1 0 0.0000000
0 0-1 0.0000000
13
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
14
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
15
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
16
1-1 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
17
1-1 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
18
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
19
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
20
1-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
21
1-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
22
1 0 0 0.0000000
1-1 0 0.0000000
0 0-1 0.0000000
23
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
24
Re.in1new
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.05797 6 0 global e-param with N other choices, napw
0 0.089 0.000 CONT 0
1 0.222 0.000 CONT 0
1 -2.728 0.000 CONT 0
2 0.217 0.000 CONT 0
3 0.230 0.000 CONT 0
3 -2.374 0.000 CONT 0
K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
Is it reasonable?
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