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

[lan haiping]

Hi,
According to INPUT_PH,
epsil LOGICAL  *Default:* .false.

If .true. in a q=0 calculation for a non metal the
macroscopic dielectric constant of the system is
computed. Do not set epsil to .true. if you have a
metallic system or q/=0: the code will complain and stop.


Therefore, your system should be a metal, and phonon code complained and
stopped.

Please supply your affiliation!
Regards,

On Sat, Apr 25, 2009 at 11:39 PM, 玮 王 <wangweiphysics at yahoo.com.cn> wrote:

> 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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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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