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

[fatima DFT]

Hello ,

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the limit,  So I am removing symmetry data from the file.


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>> 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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