[Pw_forum] from phq_readin : error # 1 , no elec. field with metals

[Eyvaz Isaev]

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, 玮 王 <wangweiphysics at yahoo.com.cn> wrote:

> From: 玮 王 <wangweiphysics at yahoo.com.cn>
> 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   39.10000  K.pbe-sp.UPF
>    Os  190.20000  Os.pbe-n-van.UPF
>     O   16.00000  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
> 
> 
> 
>      
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