[Wien] new SG, increased k-points and simultaneous calculations in elastic package
fatima DFT
fatimadft5 at gmail.com
Sat Nov 11 10:49:49 CET 2017
Dear Users,
I have two questions on elastic properties (for confirmation so that we do
not do any mistake):
I am running MgO-B1 case for elastic properties using optimized lattice
parameters (below is strut file).
When I do init_elast_lapw then it goes to three initialization process
(eos, rhob and tetra).
[As I too optimized lattice parameter and atomic positioned are at high
symmetric positions so I do not need to relax or optimized the structure.]
I give 0% reduction, LDA, 1000 k-point. RMT=1.98 for Mg and O.
For eos initialization I do not see any structural changed but when I move
to "RHOMBOHEDRAL CALCULATIONS" and "TETRAGONAL CALCULATIONS" the program
suggests new SG, 166 and 139, respectively and the " the default k-points
(in case of eos it was: 1000(47)) increase to 110 and 102 (IBZ) at 1000
total k-points
Q.1
Should I proceed with this new SG or not? My understanding says that I
should accept new structure to take the induced strain into effect
calculations.
If I use the new detected SG then the number of k-points reduce it? 110 and
102 may be too much (for complex cases). stuck!!!
Q2. To run all three cases on same time, copy case__* struct and *.job
files in respective dir, comment cd (line no. 4) and cp (line nuber 7) and
run eos.job, tetra.job and rhomb.job
in respective dir in three separate terminals. Is it okay?
MgO-B1
F LATTICE,NONEQUIV.ATOMS: 2 225
Fm-3m
RELA
7.967085 7.967085 7.967085 90.000000 90.000000
90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Mg1 NPT= 781 R0=0.00010000 RMT= 1.9800 Z:
12.0
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
O 1 NPT= 781 R0=0.00010000 RMT= 1.9800 Z:
8.0
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
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0 0 1 0.00000000
1
-1 0 0 0.00000000
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11
0-1 0 0.00000000
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0 1 0 0.00000000
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0 0-1 0.00000000
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-1 0 0 0.00000000
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1 0 0 0.00000000
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1 0 0 0.00000000
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-1 0 0 0.00000000
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0 0-1 0.00000000
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0 0-1 0.00000000
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0 0 1 0.00000000
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0 0 1 0.00000000
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0-1 0 0.00000000
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0 1 0 0.00000000
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0-1 0 0.00000000
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0 1 0 0.00000000
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0-1 0 0.00000000
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0 0 1 0.00000000
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0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
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0-1 0 0.00000000
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0 1 0 0.00000000
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-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
Regards
Fatima
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