Dear Paolo thanks for your replay and to help me
this is an hexagonal space group there are 54 atoms in the cell and it is
correct.
Space group R-3 with 9 atoms in the asymmetric unit cell with this cell
parameters for my system:
26.22563 26.22563 6.95529 90.00000 90.00000 120.00000
But when i open the output with xcrysden for this system i found only atoms
without connectivity.
This appears only for system like hexagonal or other system where i must put
coasb or cosbc etc…. in the input.
can you tell me where my input is wrong???
this is my input:
&control
pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'
wf_collect = .true.,
verbosity= high,
/
&system
a= 25.226, cosab= 0.5, space_group = 148,
nat= 9, ntyp= 4,
ecutwfc =15.0,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.07
input_dft= PBE,
/
&electrons
mixing_mode='TF'
diagonalization='cg'
mixing_beta = 0.1
conv_thr= 1.0e-7
electron_maxstep=500,
/
ATOMIC_SPECIES
Zn 65.409 Zn.pbe-van.UPF
C 12.010 C.pbe-van_ak.UPF
O 16.00 O.pbe-van_ak.UPF
H 1.00 H.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal_sg
C 7.127430447398E-02 -2.455696438145E-01 7.991093030472E-02
C 1.197468901477E-01 -2.066445045066E-01 2.152449225957E-01
C 2.117353032357E-01 -1.117780631842E-01 2.553368090727E-01
C 1.646071563067E-01 -1.528403540257E-01 1.440875844425E-01
H 1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03
Zn -1.943259345214E-02 2.834354147594E-01 3.060064447988E-01
O 7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02
O 3.018234203718E-02 -2.947952345384E-01 1.422041978763E-01
O 2.519030126218E-01 -6.097111538485E-02 1.721974260943E-01
K_POINTS gamma
thanks a lot very very to help me.
dearly
lorenzo
> Il giorno 30 mag 2016, alle ore 18:51, Paolo Giannozzi
> <[email protected]> ha scritto:
>
> You must provide what is needed: the space group number specifies the
> lattice and the allowed atomic sites and symmetries, so you have to
> specify
> - the lattice parameter(s) for your lattice: either celldm, or a,b,c,
> as described in the input documentation;
> - the occupied sites, with the free parameter(s) (if any) of each site
> (also described in the documentation of the input).
> You find the information you need for your group in the Bilbao
> Crystallographic server. If it is group 148, it can be described
> either as hexagonal or as rhombohedra (see also option "rhombohedral":
> I think hexagonal has 3 times the atoms of rhombohedral, so you should
> use the latter)
>
> Paolo
>
> On Mon, May 30, 2016 at 5:50 PM, Lori 91 <[email protected]> wrote:
>> Dear Paolo in the input must I put a and cosab or not with space group
>> keyword??
>>
>> Inviato da iPhone
>>
>>> Il giorno 30 mag 2016, alle ore 14:31, Paolo Giannozzi
>>> <[email protected]> ha scritto:
>>>
>>> You need to know the space group number and the Wyckoff positions of
>>> your crystal. Don't specify "ibrav", set "nat" to the number of
>>> inequivalent sites, list those inequivalent sites ufter
>>> ATOMIC_POSITIONS crystal_sg as explained in the documentation
>>>
>>>
>>> Paolo
>>>
>>>> On Mon, May 30, 2016 at 12:43 PM, Lori 91 <[email protected]> wrote:
>>>> Someone can help me to use correctly crystal_sg and space group number
>>>> because I found a connectivity problem for CPO-27Zn??
>>>> Thanks a lot
>>>>
>>>> Inviato da iPhone
>>>>
>>>> Il giorno 30 mag 2016, alle ore 12:37, Lori 91 <[email protected]>
>>>> ha
>>>> scritto:
>>>>
>>>>
>>>>
>>>> Inviato da iPhone
>>>>
>>>> (Inizio messaggio inoltrato)
>>>>
>>>> Da: Lori 91 <[email protected]>
>>>> Data: 30 maggio 2016 11:23:46 CEST
>>>> A: Giuseppe Mattioli <[email protected]>
>>>> Oggetto: Re: [Pw_forum] CPO-27-Zn scf not converge
>>>>
>>>> Someone can help me to use correctly crystal_sg and space group number
>>>> because I found a connectivity problem for CPO-27Zn??
>>>> Thanks a lot
>>>>
>>>> Inviato da iPhone
>>>>
>>>> Il giorno 30 mag 2016, alle ore 11:02, Giuseppe Mattioli
>>>> <[email protected]> ha scritto:
>>>>
>>>>
>>>>
>>>> Dear Lorenzo
>>>>
>>>> Sorry, I'm not familiar with the new crystal_sg coordinates, but it seems
>>>> to
>>>> me that there is something strange in the structure. I suggest that you
>>>>
>>>> "fill the unit cell" with all the equivalent atoms (Avogadro or Vesta can
>>>> do
>>>> it for you) and check the results to be sure that you are calculating
>>>>
>>>> exactly what you want. If pw.x fills the unit cell and write the resulting
>>>> alat coordinates of all atoms (as usual), then you may directly check them
>>>>
>>>> with xcrysden. You might try to run the job with the full structure and
>>>> simple "crystal" coordinates. Maybe something goes wrong when the code try
>>>> to
>>>>
>>>> fill the unit cell in the crystal_sg case. Anyway I suppose that there is
>>>> no
>>>> computational gain in using the crystal_sg coordinates ("no free lunch"
>>>>
>>>> :-)).
>>>>
>>>> HTH
>>>>
>>>> Giuseppe
>>>>
>>>>
>>>>
>>>> On Sunday, May 29, 2016 09:11:49 PM Lorenzo Donà wrote:
>>>>
>>>> Dear all can you help me or give me some tips to make scf convergence on
>>>> this calculation:
>>>>
>>>>
>>>> &control
>>>>
>>>> pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'
>>>>
>>>> outdir = './',
>>>>
>>>> wf_collect = .true.,
>>>>
>>>> verbosity= high,
>>>>
>>>> /
>>>>
>>>> &system
>>>>
>>>> ibrav= 5,
>>>>
>>>> a= 25.226, cosab= 0.5, space_group = 148,
>>>>
>>>> nat= 9, ntyp= 4,
>>>>
>>>> ecutwfc =15.0,
>>>>
>>>> occupations='fixed', smearing='gauss',
>>>>
>>>> input_dft= PBE,
>>>>
>>>> /
>>>>
>>>> &electrons
>>>>
>>>> mixing_mode='plain'
>>>>
>>>> diagonalization='david'
>>>>
>>>> mixing_beta = 0.01
>>>>
>>>> conv_thr= 1.0e-4
>>>>
>>>> electron_maxstep=500,
>>>>
>>>> /
>>>>
>>>> ATOMIC_SPECIES
>>>>
>>>> Zn 65.409 Zn.pbe-van.UPF
>>>>
>>>> C 12.010 C.pbe-van_ak.UPF
>>>>
>>>> O 16.00 O.pbe-van_ak.UPF
>>>>
>>>> H 1.00 H.pbe-van_ak.UPF
>>>>
>>>> ATOMIC_POSITIONS crystal_sg
>>>>
>>>> C 7.127430447398E-02 -2.455696438145E-01 7.991093030472E-02
>>>>
>>>> C 1.197468901477E-01 -2.066445045066E-01 2.152449225957E-01
>>>>
>>>> C 2.117353032357E-01 -1.117780631842E-01 2.553368090727E-01
>>>>
>>>> C 1.646071563067E-01 -1.528403540257E-01 1.440875844425E-01
>>>>
>>>> H 1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03
>>>>
>>>> Zn -1.943259345214E-02 2.834354147594E-01 3.060064447988E-01
>>>>
>>>> O 7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02
>>>>
>>>> O 3.018234203718E-02 -2.947952345384E-01 1.422041978763E-01
>>>>
>>>> O 2.519030126218E-01 -6.097111538485E-02 1.721974260943E-01
>>>>
>>>> K_POINTS gamma
>>>>
>>>>
>>>> Thanks a lot to help me
>>>>
>>>>
>>>> dearly
>>>>
>>>>
>>>> lorenzo
>>>>
>>>>
>>>> ********************************************************
>>>>
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>>>> ********************************************************
>>>>
>>>>
>>>> Giuseppe Mattioli
>>>>
>>>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>>>>
>>>> v. Salaria Km 29,300 - C.P. 10
>>>>
>>>> I 00015 - Monterotondo Stazione (RM), Italy
>>>>
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>>>>
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>>>>
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>>>>
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>>>>
>>>>
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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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>>
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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
>
> _______________________________________________
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
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