Fwd: Re: [Pw_forum] What is happening?

[Axel Kohlmeyer]

On Wed, 29 Dec 2004, Roberto G. A. Veiga wrote:

RV> Oh, my god:
RV>  
RV>      from davcio : error #        10
RV>      i/o error in davcio

short question:

are you trying a gamma-point calculation with
norm-conserving pseudopotentials?

if yes, try:

K_POINTS {automatic}
 1 1 1 0 0 0

instead of 

K_POINTS {gamma}

RV> 
RV> Sorry, people, I'm a beginner <:-(

no problem.

axel.

RV>  
RV> []s,
RV>  
RV> Roberto
RV> 
RV> "Roberto G. A. Veiga" <raveiga at yahoo.com> wrote:
RV> From: "Roberto G. A. Veiga" 
RV> Subject: Re: [Pw_forum] What is happening?
RV> To: pw_forum at pwscf.org
RV> Date: Wed, 29 Dec 2004 08:29:33 -0800 (PST)
RV> 
RV> Ok, Eyvaz. Thank you!!!
RV>  
RV> []s,
RV>  
RV> Roberto
RV> 
RV> Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
RV> Hello Roberto,
RV> 
RV> It means that pseudopotentials(PsP) you are using
RV> were generated using different exchange-correlation
RV> functionals. So, you have to choose PsP with the same
RV> functionals. 
RV> 
RV> Bests,
RV> Eyvaz.
RV> 
RV> 
RV> 
RV> --- "Roberto G. A. Veiga" wrote:
RV> 
RV> > Thanks, Eyvaz, but... now I'm seeing the following
RV> > error message:
RV> > 
RV> > from readpp : error # 2
RV> > inconsistent DFT read
RV> > 
RV> > []s,
RV> > 
RV> > Roberto
RV> > 
RV> > Eyvaz Isaev wrote:
RV> > Hi, 
RV> > 
RV> > Please find attached file as your corrected input.
RV> > Generally, you forgot quots for some keywords in
RV> > &control section. 
RV> > Besides, ecutrho was unacceptable. It should be at
RV> > least 4*ecutwfc, but you specified just 4 (Ry) which
RV> > is, sure, too low.
RV> > 
RV> > I also would like to advice you to put temporary
RV> > files
RV> > in another directory. It is also recommended to keep
RV> > pseudopotentials in a specified folder (say,
RV> > /your/PWSCF/directory/pseudo). 
RV> > 
RV> > 
RV> > Bests, and Happy New Year,
RV> > Eyvaz.
RV> > 
RV> > --- "Roberto G. A. Veiga" wrote:
RV> > 
RV> > > Hi, friends:
RV> > > 
RV> > > when I try to run the following PW input
RV> > > 
RV> > >
RV> >
RV> --------------------------------------------------------------------------
RV> > > 
RV> > > 
RV> > > &CONTROL
RV> > > 
RV> > > title = BF3(HF) ,
RV> > > 
RV> > > calculation = 'scf' ,
RV> > > 
RV> > > restart_mode = 'restart' ,
RV> > > 
RV> > > outdir = . ,
RV> > > 
RV> > > pseudo_dir = . ,
RV> > > 
RV> > > prefix = BF3(HF)_ ,
RV> > > 
RV> > > tstress = .false. ,
RV> > > 
RV> > > tprnfor = .true. ,
RV> > > 
RV> &g t; > tefield = .false. ,
RV> > > 
RV> > > /
RV> > > 
RV> > > &SYSTEM
RV> > > 
RV> > > ibrav = 0,
RV> > > 
RV> > > celldm(1) = 24,
RV> > > 
RV> > > nat = 6,
RV> > > 
RV> > > ntyp = 3,
RV> > > 
RV> > > ecutwfc = 50 ,
RV> > > 
RV> > > ecutrho = 4 ,
RV> > > 
RV> > > /
RV> > > 
RV> > > &ELECTRONS
RV> > > 
RV> > > diagonalization = 'cg' ,
RV> > > 
RV> > > diago_cg_maxiter = 100,
RV> > > 
RV> > > /
RV> > > 
RV> > > CELL_PARAMETERS cubic 
RV> > > 
RV> > > 1.000000000 0.000000000 0.000000000 
RV> > > 
RV> > > 0.000000000 1.000000000 0.000000000 
RV> > > 
RV> > > 0.000000000 0.000000000 1.000000000 
RV> > > 
RV> > > ATOMIC_SPECIES
RV> > > 
RV> > > B 10.81100 B.UPF 
RV> > > 
RV> > > F 18.99840 F.UPF 
RV> > > 
RV> > > H 1.00794 H.UPF 
RV> > > 
RV> > > ATOMIC_POSITIONS angstrom 
RV> > > 
RV> > > B -1.824896638 0.195666675 0.202809892
RV> > > 
RV> > > 
RV> > > F -2.729464011 -1.082750705 1.576871537
RV> > > 
RV> > > 
RV> > > F -1.392329705 0.509287484 -1.721146223
RV> > > 
RV> > > 
RV> > > F -0.629450936 1.269468177 1.602476404
RV> > > 
RV> > > 
RV> > > F -6.330946654 1.609929316 -0.892876570
RV> > > 
RV> > > 
RV> > > H -6.455784057 2.768638698 -1.739796139
RV> > > 
RV> > > 
RV> > > K_POINTS automatic 
RV> > > 
RV> > > 1 1 1 1 1 1 
RV> > > 
RV> > > 
RV> > > 
RV> > >
RV> >
RV> --------------------------------------------------------------------------
RV> > > 
RV> > > I see an error 64 when PW.X is reading namelist
RV> > > control. What's happening? I'm using PW.X 2.0.4
RV> > > compiled by Intel Fortran 8 in a Red Hat Linux box
RV> > > and the input was generated using PWGUI.
RV> > > 
RV> > > Thanks in advance,
RV> > > 
RV> > > Roberto Veiga
RV> > > 
RV> > > 
RV> > > ---------------------------------
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RV> > 
RV> > 
RV> > 
RV> > __________________________________ 
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RV> > Meet the all-new My Yahoo! - Try it today! 
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RV> > 
RV> > 
RV> > 
RV> > > ATTACHMENT part 2 application/octet-stream
RV> > name=BF3
RV> > 
RV> > 
RV> > ---------------------------------
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RV> > Yahoo! Mail - now with 250MB free storage. Learn
RV> more.
RV> 
RV> 
RV> 
RV> 
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RV> 
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RV> 
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RV> 
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-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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