[Pw_forum] from phq_readin: error # 1, no elec. field with metals
玮 王
wangweiphysics at yahoo.com.cn
Wed Apr 29 08:19:33 CEST 2009
Thank you for all response. I have fixed the proplem. epsil=.false.is the right option for metal sysytem.
And I am very sorry I forget giving my affiliation last time:
Wang wei,
Southeast University,
Nanjing,
P. R. China
2009.4.29
--- 09年4月26日，周日, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> 写道：
发件人: pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>
主题: Pw_forum Digest, Vol 22, Issue 61
收件人: pw_forum at pwscf.org
日期: 2009年4月26日,周日,上午5:54
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Today's Topics:
1. from phq_readin : error # 1 , no elec. field with metals (? ?)
2. Re: from phq_readin : error # 1 , no elec. field with metals
(lan haiping)
3. Re: from phq_readin : error # 1 , no elec. field with metals
(Eyvaz Isaev)
4. -nimage -npool -ntg -ndiag (Eduardo Ariel Menendez Proupin)
----------------------------------------------------------------------
Message: 1
Date: Sat, 25 Apr 2009 23:39:28 +0800 (CST)
From: ? ? <wangweiphysics at yahoo.com.cn>
Subject: [Pw_forum] from phq_readin : error # 1 , no elec. field with
metals
To: pw_forum at pwscf.org
Message-ID: <60951.11396.qm at web15208.mail.cnb.yahoo.com>
Content-Type: text/plain; charset="utf-8"
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
___________________________________________________________
?????????????????
http://card.mail.cn.yahoo.com/
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Message: 2
Date: Sun, 26 Apr 2009 00:56:47 +0800
From: lan haiping <lanhaiping at gmail.com>
Subject: Re: [Pw_forum] from phq_readin : error # 1 , no elec. field
with metals
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<c92002fa0904250956u2f436576mce31e465a7bc9158 at mail.gmail.com>
Content-Type: text/plain; charset="gb2312"
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, ? ? <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
>
> ------------------------------
> ?????????????????<http://cn.rd.yahoo.com/mail_cn/tagline/card/*http://card.mail.cn.yahoo.com/>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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Message: 3
Date: Sat, 25 Apr 2009 09:59:58 -0700 (PDT)
From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
Subject: Re: [Pw_forum] from phq_readin : error # 1 , no elec. field
with metals
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <950057.79544.qm at web65704.mail.ac4.yahoo.com>
Content-Type: text/plain; charset=utf-8
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, ? ? <wangweiphysics at yahoo.com.cn> wrote:
> From: ? ? <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
>
>
>
>
> ___________________________________________________________
> ?????????????????
> http://card.mail.cn.yahoo.com/_______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
------------------------------
Message: 4
Date: Sat, 25 Apr 2009 17:48:27 -0400
From: Eduardo Ariel Menendez Proupin <eariel99 at gmail.com>
Subject: [Pw_forum] -nimage -npool -ntg -ndiag
To: pw_forum at pwscf.org
Message-ID:
<be564dcb0904251448t122bb093g6b9b304dab055263 at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
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.
>From the users guide:
This execute the PWscf code on 4096 processors, to simulate a system with 8
images, each of which is distributed across 512 processors. K-points are
distributed across 2 pools of 256 processors each, 3D FFT is performed using
8 task groups (64 processors each, so the 3D real-space grid is cut into 64
slices), and the diagonalization of the subspace Hamiltonian is distributed
to a square grid of 144 processors (12x12).
Default values are: -nimage 1 -npool 1 -ntg 1 ; ndiag is chosen by the code
as the fastest n^2 (n integer) that fits into the size of each pool.
*Massively parallel calculations*: For very large jobs (i.e. O(1000) atoms
or so) or for very long jobs to be run on massively parallel machines (e.g.
IBM BlueGene) it is crucial to use in an effective way both the "task group"
and the "ortho group" parallelization. Without a judicious choice of
parameters, large jobs will find a stumbling block in either memory or CPU
requirements. In particular, the "ortho group" parallelization is used in
the diagonalization of matrices in the subspace of Kohn-Sham states (whose
dimension is as a strict minumum equal to the number of occupied states).
These are stored as block-distributed matrixes (distributed across
processors) and diagonalized using custom-taylored diagonalization
algorithms that work on block-distributed matrixes.
Thanks
--
Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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