[Wien] new SG, increased k-points and simultaneous calculations in elastic package (results do not match)

[fatima DFT]

I took Rkmax9.5, k-points 2000 with optimised lattice parameters and now I
am in agreement with the tutorial results (provided with wien2k).

 Thanks and regards

Fatima!

On Sun, Nov 12, 2017 at 3:04 AM, fatima DFT <fatimadft5 at gmail.com> wrote:

> Hello ,
>
> Server is not allowing may to send the full text, may be text is exceeding
> the limit,  So I am removing symmetry data from the file.
>
>
>>
>>
>>> These are my results after a very tight optimization process but still
>>> differ from the tutorial  and I could not arrived in the vicinity for C11
>>> and C12.
>>>
>>> initialize with   -red 5 rkmax  8 gmax 18 numk 4000 -vxc 5  for
>>> optimization. The volume (pressure) reported in the tutorial is 121.80976
>>> (0.018GPa)
>>>
>>> and my optimized data are:  V0,B(GPa),BP,E0       122.0359
>>> 173.7182         4.0152       -548.937177
>>>
>>> cubic lattice parameter:    7.8738 bohr =     4.1666 Ang
>>>
>>> The final elastic tensor data are:
>>> --------------------------------------------------------
>>>
>>> Birch Murnaghan fit done
>>>
>>> At volume=    122.04 bohr^3
>>> Pressure is: 0.000001 a.u. or   0.013 GPa
>>> Bulk modulus is: 0.011823 a.u or   173.925 GPa=(C11+2C12)/3
>>>  *****************************
>>>
>>> Hit return to continue
>>>
>>>  ****************************************
>>> Polynomial fit or tetragonal strain done
>>> A RMS of 0.992841E-06 was achieved using a polynome of degree :  4
>>>
>>> At volume=    122.04 bohr^3
>>> C11-C12 is: 0.006201 a.u or    91.218 GPa
>>>  ****************************************
>>>
>>> Hit return to continue
>>>
>>>  ******************************************
>>> Polynomial fit or rhombohedral strain done
>>> A RMS of 0.113687E-12 was achieved using a polynome of degree :  4
>>>
>>> At volume=    122.04 bohr^3
>>> C11+2C12+4C44 is: 0.076925 a.u or  1131.611 GPa
>>>  ****************************************
>>>
>>> Hit return to continue
>>>
>>>
>>>
>>> * c44=    0.010365 a.u.  or     152.473 GPa       # from tutorial it is:
>>> 150.882 c11=    0.015957 a.u.  or     234.741 GPa        # from tutorial it
>>> is:  329.088 GPa c12=    0.009756 a.u.  or     143.510 GPa       # from
>>> tutorial it is:   93.114 GPa*
>>>
>>>
>>> Could you please tell me what is wrong here?   My structure file is kept
>>> below (well optimized one):
>>>
>>>
>>> Thanks in advance!
>>>
>>>
>>> blebleble
>>>
>>> F   LATTICE,NONEQUIV.ATOMS:  2 225 Fm-3m
>>>
>>>              RELA
>>>
>>>   7.873800  7.873800  7.873800 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= 1.86        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= 1.86        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
>>>
>>>
>>> 00000000
>>>       48
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>
>
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