[Pw_forum] MoO3 input

[Giovanni Cantele]

Xcrysden cannot open input files with atomic positions in crystal_sg units. Try to start a run, stop it and  then open the output with xcrysden

Giovanni

Inviato da iPhone

> Il giorno 21 lug 2017, alle ore 21:35, Giovanni Cantele <giovanni.cantele at fisica.unina.it> ha scritto:
> 
> Xcrysden cannot open input files with atomic positions in crystal_sg units. Try to start a run, stop it and  then open the output with xcrysden
> 
> Giovanni
> 
> Inviato da iPhone
> 
> 
> 
> Inviato da iPhone
> Il giorno 21 lug 2017, alle ore 18:21, hamed asadi <hasadi at mail.kntu.ac.ir> ha scritto:
> 
>> dear all,
>> I'm trying to create MoO3 input file by using space group but I can't open it in xcrysden, I don't know where is my bug!! I'll appreciate if someone helps me.
>> There is my input:
>> 
>> &control
>>     calculation = 'scf',
>>     restart_mode='from_scratch',
>>     pseudo_dir = './',
>>     outdir='./'
>> /
>> &SYSTEM
>>   ibrav = 8,
>>   a = 3.944, 
>>   b = 13.982, 
>>   c= 3.737,
>>   cosab=90, cosac=90, cosbc=90,
>>   nat = 4,
>>   ntyp = 2,
>>   space_group = 62,
>>      ecutwfc = 30, 
>>     occupations='tetrahedra',
>>     smearing='gauss', 
>>     degauss=0.01,
>> /
>> &Ions
>> /
>> &Cell
>> /
>> &electrons
>>     mixing_beta = 0.4,
>>     conv_thr = 1.0e-4,
>> /
>> ATOMIC_SPECIES
>> Mo   95.96000  Mo.pbe-dn-rrkjus_psl.0.2.UPF
>> O    15.99900  O.pbe-dn-rrkjus_psl.0.2.UPF
>> ATOMIC_POSITIONS {crystal_sg}
>> Mo 4c  0.085030000000000   0.101330000000000   0.250000000000000 
>>  O 4c  0.034800000000000   0.221200000000000   0.250000000000000 
>>  O 4c  0.521100000000000   0.088070000000000   0.250000000000000 
>>  O 4c  0.501900000000000   0.436100000000000   0.250000000000000 
>> K_POINTS automatic
>> 4 4 4 0 0 0
>> 
>> Thank you in advance.
>> H. Asadi
>> K. N. Toosi university of technology
>> 
>> -- 
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