[Pw_forum] (no subject)

2015-11-18 Thread tomy tunde 
Dear Giovanni,I appreciated your corrections you made for me on what i 
send.Sir, i have used visualization software with xcrysden at 2x2x2 but i 
changed the pseudopotential of Mg but it gave me error as shown below 
%%
 task # 0
 from check_atoms : error # 1
 atoms #   1 and #   4 overlap!Sir i need further assistance for it with my 
new scf and xsf file attach
  calculation = 'scf'
  restart_mode='from_scratch'
  prefix='MgB2',
pseudo_dir = '/home/adeniji/espresso-5.0/pseudo/', 
 outdir='./'
/

 ibrav=4,
 celldm(1)=5.845,
 celldm(3)=1.155,
 nat=43,
  ntyp=2,   
 ecutwfc =45.0,
 ecutrho = 450.0,
  occupations= 'smearing',
 degauss= 0.03,
  smearing= 'cold',
 /
  
  mixing_beta = 0.7
 conv_thr =  1.0d-12
/
 ATOMIC_SPECIES
  Mg 24.31  Mg.pbe-sp-rrkjus.UPF
  B  10.81  B.pbe-n-rrkjus.UPF
ATOMIC_POSITIONS  {ANGSTROM}
   Mg    0.00    0.00    0.00
    B   -0.00    1.7857663930    1.7661255920
    B    1.5465197830    0.8928986620    1.7661255920
   Mg    0.00    0.00    3.5724606980
    B   -0.00    1.7857663930    5.3385862900
    B    1.5465197830    0.8928986620    5.3385862900
   Mg    0.00    0.00    7.1449213960
   Mg   -1.5465197830    2.6786508380    0.00
    B   -1.5465197830    4.4644172310    1.7661255920
    B   -0.00    3.5715495000    1.7661255920
   Mg   -1.5465197830    2.6786508380    3.5724606980
    B   -1.5465197830    4.4644172310    5.3385862900
    B   -0.00    3.5715495000    5.3385862900
   Mg   -1.5465197830    2.6786508380    7.1449213960
   Mg   -3.0930395660    5.3573016760    0.00
   Mg   -3.0930395660    5.3573016760    3.5724606980
   Mg   -3.0930395660    5.3573016760    7.1449213960
   Mg    3.0930395650    0.00    0.00
    B    3.0930395650    1.7857663930    1.7661255920
    B    4.6395593480    0.8928986620    1.7661255920
   Mg    3.0930395650    0.00    3.5724606980
    B    3.0930395650    1.7857663930    5.3385862900
    B    4.6395593480    0.8928986620    5.3385862900
   Mg    3.0930395650    0.00    7.1449213960
   Mg    1.5465197820    2.6786508380    0.00
    B    1.5465197820    4.4644172310    1.7661255920
    B    3.0930395650    3.5715495000    1.7661255920
   Mg    1.5465197820    2.6786508380    3.5724606980
    B    1.5465197820    4.4644172310    5.3385862900
    B    3.0930395650    3.5715495000    5.3385862900
   Mg    1.5465197820    2.6786508380    7.1449213960
   Mg   -0.10    5.3573016760    0.00
   Mg   -0.10    5.3573016760    3.5724606980
   Mg   -0.10    5.3573016760    7.1449213960
   Mg    6.1860791300    0.00    0.00
   Mg    6.1860791300    0.00    3.5724606980
   Mg    6.1860791300    0.00    7.1449213960
   Mg    4.6395593470    2.6786508380    0.00
   Mg    4.6395593470    2.6786508380    3.5724606980
   Mg    4.6395593470    2.6786508380    7.1449213960
   Mg    3.0930395640    5.3573016760    0.00
   Mg    3.0930395640    5.3573016760    3.5724606980
   Mg    3.0930395640    5.3573016760    7.1449213960
K_POINTS {automatic}
12 12 6 0 0 0
Thanks your assistanceADENIJI RASAKI IDOWU
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] ZHEGV ERROR

2015-11-18 Thread rskadeniji 
Dear Giovanni, 
 I appreciate your advice given  to me  on the  error mention above. Sir I have 
used visualization software With xcrysden but it's still  given me the same 
error message and even  include error atom1 overlap atom4.
Sir I will happy if you  can  help me out
Thanks
Adeniji Rasaki Idowu 
rskaden...@yahoo.com

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Pw_forum Digest, Vol 100, Issue 15

2015-11-18 Thread Lorenzo Paulatto 
On Wednesday, November 18, 2015 10:01:52 AM fatema Mohamed wrote:
> Hello,I would  like to ask if it is possible to restart a job in Fermi
> changing the mixing_beta parameter.Is the job going to restart with the new
> file the I put  without an error or will keep using the initial parameter
> ?   Fatema

Dear Fatema.

1. please do not start a new discussion replying to a previous digest, we are 
not interested in receiving a copy of all yesterday emails again. Every email 
client or webmail created by humans give you the possibility to compose a mail 
to a certain address by clicking on the address. Use this instead of reply.

2. yes, it will restart with the value of beta from input

kind regards


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115
4 place Jussieu 75252 Paris Cédex 05


___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Pw_forum Digest, Vol 100, Issue 15

2015-11-18 Thread fatema Mohamed 
Hello,I would  like to ask if it is possible to restart a job in Fermi changing 
the mixing_beta parameter.Is the job going to restart with the new file the I 
put  without an error or will keep using the initial parameter ?   Fatema 


On Tuesday, November 17, 2015 12:00 PM, "pw_forum-requ...@pwscf.org" 
 wrote:
 

 Send Pw_forum mailing list submissions to
    pw_forum@pwscf.org

To subscribe or unsubscribe via the World Wide Web, visit
    http://pwscf.org/mailman/listinfo/pw_forum
or, via email, send a message with subject or body 'help' to
    pw_forum-requ...@pwscf.org

You can reach the person managing the list at
    pw_forum-ow...@pwscf.org

When replying, please edit your Subject line so it is more specific
than "Re: Contents of Pw_forum digest..."


Today's Topics:

  1. adding vacuum (Jaret Qi)
  2. Re: adding vacuum (Pascal Boulet)
  3. About the coupling of atoms with the vacancy (Pankaj Sahota)
  4. Re: adding vacuum (Jaret Qi)
  5. Re: adding vacuum (Nicola Marzari)
  6. Re: adding vacuum (Axel Kohlmeyer)
  7. Re: adding vacuum (Jaret Qi)
  8. SCF convergence problem of the charged system in Continuum
      Solvation (Environ) (Yang, Chi-Ta)
  9. Re: About the coupling of atoms with the vacancy
      (stefano de gironcoli)
  10. Wannier-2.0.1:-Reg (Suresh A)
  11. Re: adding vacuum (Pascal Boulet)


--

Message: 1
Date: Mon, 16 Nov 2015 15:40:14 + (UTC)
From: Jaret Qi 
Subject: [Pw_forum] adding vacuum
To: PWSCF Forum 
Message-ID:
    <334504350.4498979.1447688414815.javamail.ya...@mail.yahoo.com>
Content-Type: text/plain; charset="utf-8"

Hello all,I am trying to minimize the interaction between my system and its 
periodic images. To do so, I introduced a layer of vacuum along the z-axis by 
increasing the lattice vector along the z-axis by 4A. At the same time, I fixed 
it by using this parameter: cell_dofree='2Dxy',But I have noticed atoms that 
are close to the vacuum move along the z-axis and vacuum is decreasing, is this 
wrong or I should use different cell_dofree?note:relaxation still ongoing, not 
relaxed yet.

JARET,ASU
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20151116/350eb13e/attachment-0001.html
 

--

Message: 2
Date: Mon, 16 Nov 2015 17:26:57 +0100
From: Pascal Boulet 
Subject: Re: [Pw_forum] adding vacuum
To: Jaret Qi , PWSCF Forum 
Message-ID: 
Content-Type: text/plain; charset="iso-8859-1"

Hello,

4 angstroms wide seems to be very small for the vacuum. As a rule of thumb you 
should use at least 2.5 times the thickness of your slab. This is what we 
observed in the calculations of semiconductor slabs. This has to be tested.

Pascal

Le 16 nov. 2015 ? 16:40, Jaret Qi  a ?crit :

> Hello all,
> I am trying to minimize the interaction between my system and its periodic 
> images. To do so, I introduced a layer of vacuum along the z-axis by 
> increasing the lattice vector along the z-axis by 4A. At the same time, I 
> fixed it by using this parameter: cell_dofree='2Dxy',
> But I have noticed atoms that are close to the vacuum move along the z-axis 
> and vacuum is decreasing, is this wrong or I should use different cell_dofree?
> note:relaxation still ongoing, not relaxed yet.
> 
> 
> JARET,
> ASU
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si 
n?cessaire.

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20151116/76eaeb94/attachment-0001.html
 

--

Message: 3
Date: Mon, 16 Nov 2015 10:48:19 -0600
From: Pankaj Sahota 
Subject: [Pw_forum] About the coupling of atoms with the vacancy
To: pw_forum@pwscf.org
Message-ID: <531ffbed-835d-40ad-9966-e1b47447a...@gmail.com>
Content-Type: text/plain; charset=utf-8

Hello everybody,
Can anybody explain me what the nature of coupling of an atom?s moment with the 
nearby vacancy means? To decide the nature of interaction between two atoms, we 
need to have the presence of charge, but in case of vacancy, how can we say 
whether, the interaction is ferro or antiferromagnetic?

Thanks in advance
Pankaj


--

Message: 4
Date: Mon, 16 Nov 2015 20:17:45