[Pw_forum] CPO-27-Zn scf not converge
Paolo Giannozzi
p.giannozzi at gmail.com
Mon May 30 22:37:32 CEST 2016
The cell you report is Hexagonal and is defined by two parameters, a
and c. Space group 148 has a trigonal (R) lattice, defined by
parameter a and alpha = angle between two vectors. You should figure
out which alpha for the trigonal lattice corresponds to your hexagonal
cell, then you provide in input a (in A) and cosab=cos(alpha); or,
equivalently, celldm(1)=a (in a.u.) and celldm(4)=cos(alpha). See
here: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6425376
for definition of lattices in PW, here for the two descriptions of
space group 148:
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=148&grha=rhombohedral
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=148&grha=hexagonal
Hard to say if your atomic positions are correct, but chemical formula
Zn_6 C_24 O_18 H_6 looks strange to me
Paolo
On Mon, May 30, 2016 at 7:42 PM, Lorenzo Donà <lorechimica91 at hotmail.it> wrote:
> 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
> <p.giannozzi at gmail.com> 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 <lorechimica91 at hotmail.it> 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
> <p.giannozzi at gmail.com> 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 <lorechimica91 at hotmail.it> 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 <lorechimica91 at hotmail.it> ha
> scritto:
>
>
>
> Inviato da iPhone
>
> (Inizio messaggio inoltrato)
>
> Da: Lori 91 <lorechimica91 at hotmail.it>
> Data: 30 maggio 2016 11:23:46 CEST
> A: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> 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
> <giuseppe.mattioli at ism.cnr.it> 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
>
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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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> --
> 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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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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