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Re: [abinit-forum] Ni DOS

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Ni DOS
Date: Fri, 21 Mar 2008 11:48:06 +0100
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Hi,

Are you able to send the relevant part of the log ? And the complete
error message ?
from te error you post it looks like an error happened executing an
acess to NiDOSspinxo_DS1_DEN because of an instruction located at line
142 of ioarr_cpp.f90. Yet we don't get any information about the
error. Is the file present ? Is the access beyond file limit ?

Regards

PMA

On Sun, Mar 16, 2008 at 10:37 PM, ghada ameereh <ghaddosh@yahoo.com> wrote:
> Dear abinitors:
> i attend to calculate DOS and magnetic moment for
> Ni.but i obtain tis messege in log file:
>
> File name = NiDOSspinxo_DS1_DEN unformatted,
> sequential access record = 7
> In source file ioarr_cpp.f90, at line number 142
>
> input file is attaced and psp.
> wat can i do.
> wit my tank
> gada
>
>
>
>
>
> ____________________________________________________________________________________
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> # Co4Si3Ge atom in LDA
>
> ndtset 2
>
> #DATASET 1
> shiftk1 0.5 0.5 0.5
> iscf1 3
> prtden1 1
>
>
> #DATASET 2
> getden2 1
> getwfk2 1
> shiftk2 0.0 0.0 0.0
> iscf2 -3
> prtdos2 1
> nsppol2 2
> spinat2 0 0 2
>
> #Common input variables
> acell 4.4820811911E+00 4.4820811911E+00 4.4820811911E+00E+00
> diemac 1.0d0
> diemix 0.5d0
> rprim 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
> 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
> 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
> ecut 50
>
> kptopt 1
> ngkpt 10 10 10
> nshiftk 1
>
> natom 1
> nband 40
>
> nstep 1000
> ntypat 1
> occopt 3
> occ 2.0
> tolwfr 1.0d-14
> typat 1
> znucl 28
> xred 0 0 0
>
> ../NiDOSspin.in
> NiDOSspin.out
> NiDOSspinxi
> NiDOSspinxo
> NiDOSspinx
> ../../Psps_for_tests/28ni.Pspnc
>
>
>

--
Pierre-Matthieu Anglade

Ni DOS, ghada ameereh, 03/16/2008
- Re: [abinit-forum] Ni DOS, Anglade Pierre-Matthieu, 03/21/2008