[Pw_forum] from phq_readin : error # 1 , no elec. field with metals
Dear all,
?? I want to calculate phonon frequencies at Gamma for superconductor KOs2O6,
according to the example02, first I run scf calculation using pw.x command
without any error, but when I perform the phonon calculation, the error appears
as forrows:
?? from phq_readin: error #?? 1
?? no elec. field with metals
Who can tell me why? Thank you very much!
?
The input files as follows:
kos2o6.scf.in
??&CONTROL
calculation = 'scf' ,
??? restart_mode = 'from_scratch' ,
? outdir = '/home/ww/data/kos2o6/' ,
? wfcdir = '/home/ww/data/kos2o6/' ,
? pseudo_dir = '/home/ww/PWscf/pseudo/' ,
? prefix = 'kos2o6' ,
?/
?&SYSTEM
?? ibrav = 2,
?? celldm(1) = 19.0945,
nat = 18,
??? ntyp = 3,
ecutwfc = 60 ,
ecutrho = 600 ,
occupations = 'smearing' ,
degauss = 0.03
??? smearing = 'gauss' ,
?/
?&ELECTRONS
??? conv_thr = 1.0D-8 ,
mixing_beta = 0.7 ,
?/
ATOMIC_SPECIES
??? K?? 39.1? K.pbe-sp.UPF
?? Os? 190.2? Os.pbe-n-van.UPF
??? O?? 16.0? O.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
??
K_POINTS {automatic}
? 10? 10? 10? 0? 0? 0
kos2o6.phG.in:
phonons of kos2o6 at Gamma
?&inputph
? tr2_ph=1.0d-14,
? prefix='kos2o6',
? epsil=.true.,
? amass(1)=39.10,
? amass(2)=190.2,
? amass(3)=16.00,
? outdir='/home/ww/data/kos2o6/',
? fildyn='kos2o6.dynG',
?/
0.0 0.0 0.0
___
?
http://card.mail.cn.yahoo.com/
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[Pw_forum] -nimage -npool -ntg -ndiag
Hi, I found in the new, or maybe not so new, users guide, that 1000 atoms or so can be calculated, and new ways to paralelize. The example in the manual is mpirun -np 4096 ./pw.x -nimage 8 -npool 2 -ntg 8 -ndiag 144 -input myinput.in I have played a bit, but not with a massive computer, and I have found that the default options are always better than my unexpert choices. So, I would like to see some hints, in addition to what is reproduced below (from the users guide), about the good choices of -ntg and -ndiag. Maybe some examples is enough to understand it.
[Pw_forum] how can I create a supercell in PWSCF?
Dear all: Share my solutions. (1) Make supercell, primitive cell and conventional unit-cell positions -- "spacegroup" program in EXCITING package (http://exciting.sourceforge.net, seems changing name). I edited very little code of "spacegroup" program, recompiled to make it output file format of PWSCF alike and POSCAR (for VASP and fropho). Usage: after program compiled, make a file containing lattice parameters, wyckoff positions, supercell size,etc called spacegroup.in and then execute command: spacegroup spacegroup.in (2) Check symmetry -- I use "fropho" (http://fropho.sourceforge.net), something like PHON, but I think newer and better. Usage: after program compiled, just execute command: echo 'find_symmetry' | fropho or echo 'find_symmetry = xxx' | fropho (xxx is the precision, e.g., 1.0d-6) Hope helpful. -- Kun Yin Ph.D. Candidate School of Earth Sciences and Engineering Nanjing University 502 Geological Laboratory Building 22 Hankou Road Nanjing 210093 P.R. China email: kyin.cn at gmail.com - Original Message - From: "Eyvaz Isaev" To: "PWSCF Forum" Sent: Friday, April 24, 2009 11:55 PM Subject: Re: [Pw_forum] how can I create a supercell in PWSCF? Dear all, Let me add (again!!!) my 5 cent words to this issue: If you need to create a supercell (and too lazy to create a small program to translate atoms), use Dario's PHON code. http://chianti.geol.ucl.ac.uk/~dario/ As Dario and QE have the same origin, Triest, they are compatible. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Fri, 4/24/09, Pieremanuele Canepa wrote: > From: Pieremanuele Canepa > Subject: Re: [Pw_forum] how can I create a supercell in PWSCF? > To: "PWSCF Forum" > Date: Friday, April 24, 2009, 7:27 PM > You are right man ! > Cheers, Piero > > On Fri, Apr 24, 2009 at 5:13 PM, Axel Kohlmeyer > > wrote: > > > On Fri, 2009-04-24 at 16:53 +0200, pc229 at kent.ac.uk > wrote: > > > I know Thanks. I thought there was by far a > simpler way already > > > prepared! > > > > as with almost any open source project, people > primarily > > focus on what they personally think to be the most > important. > > > > i consider the method i outlined quite simple and it > > allows for very large flexibility. if you think > differently, > > then this is _your_ chance. write it and contribute > it. > > this is the best way to pay back the developers of Q-E > > for all their efforts. > > > > cheers, > > axel. > > > > > > > > - Original Message - > > > From: Axel Kohlmeyer > > > > Date: Friday, April 24, 2009 4:49 pm > > > Subject: Re: [Pw_forum] how can I create a > supercell in PWSCF? > > > To: PWSCF Forum > > > > > > > On Fri, 2009-04-24 at 16:41 +0200, > pc229 at kent.ac.uk wrote: > > > > > It doesn't. Xcrysden let me only > visualize the output structure > > > > > without manipulate it. I can create > the supercell using > > > > the command > > > > > unit repetition but I can export the > final structure. > > > > Should I do it > > > > > by hand? > > > > > > > > what is so difficult about it?? > > > > > > > > you can just write a little script using > awk/perl/python/tcl/... > > > > to do one translation/scaling operation and > then cut and paste > > > > the final (or initial) alat based > coordinates from a previous > > > > run into this and piece the different > translations together and > > > > make one input from it. this needs to be > adjusted most of the > > > > time anyways. > > > > > > > > cheers, > > > >axel. > > > > > > > > > Best Regards, Piero > > > > > > > > > > Nobody knows any shortcut to avoid to > write it by hand? > > > > > > > > > > - Original Message - > > > > > From: Stefano Baroni > > > > > > Date: Friday, April 24, 2009 4:31 pm > > > > > Subject: Re: [Pw_forum] how can I > create a supercell in PWSCF? > > > > > To: PWSCF Forum > > > > > > > > > > > > xcrysden? > > > > > > SB > > > > > > > > > > > > On Apr 24, 2009, at 3:55 PM, > Pieremanuele Canepa wrote: > > > > > > > > > > > > > Dear all, > > > > > > > does exist a script or a > small program in > > > > Quantum > > > > > > espresso that > > > > > > > allow me to create a > suitable supercell (for > > > > instance > > > > > > 2x2x1) > > > > > > > starting from a primitive > cell of PWSCF? > > > > > > > Best regards, Piero > > > > > > > > > > > > > > -- > > > > > > > Pieremanuele Canepa > > > > > > > Room 230 > > > > > > > School of Physical Sciences, > Ingram Building, > > > > > > > University of Kent, > Canterbury, Kent, > > > > > > > CT2 7NH > > > > > > > United Kingdom > > > > > > > > --- > > > > > > > >
[Pw_forum] from phq_readin : error # 1 , no elec. field with metals
Dear unknown user,
First of all, all questions put in this forum should be signed properly, i.e.
you should provide your name and affiliation.
As concerns your question it is quite simple, and very basic. Can you please
tell us what is macroscopic dielectric constant for metals? If you know the
answer, you can fix the problem quite easily.
By the way, the message from phq_readin.f90 almost contains the answer what you
should do. Read carefully INPUT_PH.txt (in /Doc) to learn more about parameters
you included in pn.in file.
Bests,
Eyvaz.
---
Prof. Eyvaz Isaev,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden
Condensed Matter Theory Group, Uppsala University, Sweden
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
--- On Sat, 4/25/09, ? ? wrote:
> From: ? ?
> Subject: [Pw_forum] from phq_readin : error # 1 , no elec. field with metals
> To: pw_forum at pwscf.org
> Date: Saturday, April 25, 2009, 7:39 PM
> Dear all,
> ?? I want to calculate phonon frequencies at Gamma for
> superconductor KOs2O6, according to the example02, first I
> run scf calculation using pw.x command without any error,
> but when I perform the phonon calculation, the error appears
> as forrows:
> ?? from phq_readin: error #?? 1
> ?? no elec. field with metals
> Who can tell me why? Thank you very much!
> ?
> The input files as follows:
> kos2o6.scf.in
> ??&CONTROL
> calculation =
> 'scf' ,
> ??? restart_mode =
> 'from_scratch' ,
> ? outdir =
> '/home/ww/data/kos2o6/' ,
> ? wfcdir =
> '/home/ww/data/kos2o6/' ,
> ? pseudo_dir =
> '/home/ww/PWscf/pseudo/' ,
> ? prefix =
> 'kos2o6' ,
> ?/
> ?&SYSTEM
> ?? ibrav = 2,
> ?? celldm(1) = 19.0945,
> nat = 18,
> ??? ntyp = 3,
> ecutwfc = 60 ,
> ecutrho = 600 ,
> occupations =
> 'smearing' ,
> degauss = 0.03
> ??? smearing =
> 'gauss' ,
> ?/
> ?&ELECTRONS
> ??? conv_thr = 1.0D-8 ,
> mixing_beta = 0.7 ,
> ?/
> ATOMIC_SPECIES
> ??? K?? 39.1? K.pbe-sp.UPF
> ?? Os? 190.2? Os.pbe-n-van.UPF
> ??? O?? 16.0? O.pbe-van_ak.UPF
> ATOMIC_POSITIONS crystal
> ??
> K_POINTS {automatic}
> ? 10? 10? 10? 0? 0? 0
>
> kos2o6.phG.in:
> phonons of kos2o6 at Gamma
> ?&inputph
> ? tr2_ph=1.0d-14,
> ? prefix='kos2o6',
> ? epsil=.true.,
> ? amass(1)=39.10,
> ? amass(2)=190.2,
> ? amass(3)=16.00,
> ? outdir='/home/ww/data/kos2o6/',
> ? fildyn='kos2o6.dynG',
> ?/
> 0.0 0.0 0.0
>
>
>
>
> ___
> ?
> http://card.mail.cn.yahoo.com/___
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> Pw_forum at pwscf.org
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