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 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 Regards Fatima
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