[Pw_forum] monoclinic system number of atom generated is incorrect

[Lorenzo Donà]

Dear Paolo
Thanks now it works
Sorry but i have another question:
where or how can i find the Bravais lattice vectors for a system??
Is there some tools or web site??
Thanks a lot again.
> Il giorno 08 giu 2016, alle ore 20:06, Paolo Giannozzi <p.giannozzi at gmail.com> ha scritto:
> 
> You should first of all figure out if your data is for "unique axis b"
> or "unique axis c". I think it is for the former case, so you should
> specifiy "uniqueb=.true.". See also the input documentation of pw.x.
> You also need to know the Wyckoff sites for your crystal:
>   http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list
> 
> Paolo
> 
> On Wed, Jun 8, 2016 at 11:17 AM, Lorenzo Donà <lorechimica91 at hotmail.it> wrote:
>> Good morning to everyone
>> I am performing this calculation on a monoclinic system: Symmetry
>> information:
>> Monoclinic crystal system.
>> Space group number     : 15
>> Hall symbol            : -I 2ya
>> Hermann-Mauguin symbol : I12/a1
>> Symmetry equivalent sites:
>>   1         x,        y,        z
>>   2        -x,       -y,       -z
>>   3    -x+1/2,        y,       -z
>>   4     x+1/2,       -y,        z
>> 
>> Lattice parameters:
>>          a           b           c
>> 23.8688000  11.1968000   7.8252000
>>      alpha        beta       gamma
>> 90.0000000  95.4750000  90.0000000
>> Bravais lattice vectors :
>>  1.0000000   0.0000000   0.0000000
>>  0.0000000   0.4690977   0.0000000
>>  0.4843601   0.2345489   0.1631733
>> in which the number of atom is 72 but in my pw.x output I found 80 atoms.
>> this is my input:
>> 
>> &control
>> 
>>    calculation='relax'
>> 
>>    pseudo_dir='/Users/lorenzodona/Downloads/espresso-5.4.0/pseudo/'
>> 
>>    verbosity= high,
>> 
>> /
>> 
>> &system
>> 
>>    a= 23.8688, b= 11.1968, c= 7.8252, cosab= 0.417083157, space_group = 15,
>> 
>>    nat=  20, ntyp= 4,
>> 
>>    ecutwfc =15.0,
>> 
>>    rhombohedral= .false.
>> 
>> /
>> 
>> &electrons
>> 
>>    diagonalization='david'
>> 
>>    mixing_beta = 0.7
>> 
>>    conv_thr= 1.0e-7
>> 
>> /
>> 
>> &ions
>> 
>> ion_dynamics='bfgs'
>> 
>> /
>> 
>> ATOMIC_SPECIES
>> 
>> Zr 91.224 Zr.pbe-mt_fhi.UPF
>> 
>> C 12.010 C.pbe-mt_fhi.UPF
>> 
>> O 16.00  O.pbe-mt_fhi.UPF
>> 
>> H 1.00   H.pbe-mt_fhi.UPF
>> 
>> ATOMIC_POSITIONS crystal_sg
>> 
>> Zr      0.8055700   0.2260400   0.1404400
>> 
>> O       0.7837400   0.2764700   0.3778600
>> 
>> O       0.7887800   0.0352700   0.0965300
>> 
>> O       0.8863700   0.2930100   0.0648300
>> 
>> O       0.7894200   0.4193200   0.0923400
>> 
>> O       0.8721000   0.1295600  -0.7030000
>> 
>> C       0.8994700   0.1401400   0.4427600
>> 
>> C       0.9514400   0.0679000   0.4731700
>> 
>> C       0.9682300  -0.0035900   0.3401200
>> 
>> C       0.0168300  -0.0717400   0.3668600
>> 
>> C      -0.2965000  -0.2104000  -0.0790000
>> 
>> C      -0.7034500  -0.6656900   0.0788000
>> 
>> H       0.9426100  -0.0042000   0.2174500
>> 
>> H       0.0307000   0.8716500   0.2661000
>> 
>> H       0.3320300   0.3845300   0.1396500
>> 
>> H       0.6681300   0.8400300   0.8596200
>> 
>> C       0.7500000   0.4711800   0.0000000
>> 
>> C       0.7500000   0.9838200   0.0000000
>> 
>> C       0.7500000   0.8516100   0.0000000
>> 
>> C       0.7500000   0.6036500   0.0000000
>> 
>> 
>> Can you tell me where I am making a mistake??
>> thanks a lot
>> dearly
>> lorenzo
>> 
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> 
> 
> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
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