[Wien] new SG, increased k-points and simultaneous calculations in elastic package
fatima DFT
fatimadft5 at gmail.com
Sat Nov 11 12:16:02 CET 2017
If I accept new structure with 0% reduction in rmt for all three cases
(eos. tetra. rhomb), I am getting nn problem also the calculated pressure
is also not in agreement as given in the tutorial:
eos_
tetra_
rhomb_
***************************************
***************************************
We are calculating elastic tensor for
F Cubic phase:
blebleble
At volume:
126.43 bohr^3 per formula
***************************************
***************************************
*****************************
Birch Murnaghan fit done
At volume= 126.43 bohr^3
Pressure is: -.000357 a.u. or -5.249
GPa # It should be
0.018 GPa
Bulk modulus is: -.001122 a.u or -16.509 GPa=(C11+2C12)/3
*****************************
Hit return to continue
****************************************
Polynomial fit or tetragonal strain done
A RMS of NaN was achieved using a polynome of degree : 4
At volume= 126.43 bohr^3
C11-C12 is: NaN a.u or NaN GPa
****************************************
Hit return to continue
******************************************
Polynomial fit or rhombohedral strain done
A RMS of NaN was achieved using a polynome of degree : 4
At volume= 126.43 bohr^3
C11+2C12+4C44 is: NaN a.u or NaN GPa
****************************************
Hit return to continue
c44= NaN a.u. or NaN GPa
c11= NaN a.u. or NaN GPa
c12= NaN a.u. or NaN GPa
Analyze done.....
**********************************
******** Plotting results ********
**********************************
press RETURN to continue
Warning: empty x range [126.426:126.426], adjusting to [125.162:127.691]
Do you want a hardcopy? (y/N)
press RETURN to continue
Warning: empty x range [-0.294068:-0.294068], adjusting to
[-0.297009:-0.291127]
Do you want a hardcopy? (y/N)
press RETURN to continue
Warning: empty x range [0.005:0.005], adjusting to [0.00495:0.00505]
Do you want a hardcopy? (y/N)
mv: No match.
Have a good day...
On Sat, Nov 11, 2017 at 3:19 PM, fatima DFT <fatimadft5 at gmail.com> wrote:
> 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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