[Pw_forum] Problem with running CP
Somesh Kumar Bhattacharya
somesh.kb at gmail.com
Fri Jun 12 00:15:45 CEST 2009
hi amos,
you should try running each job seperately. i assume you are perhaps in the
begining stage of using QE.
please do one job at a time instead of running running it as a set of jobs
using some script.
anyway, am attaching a simple input file for you ............ try running it
with suitable modifications what ever you want ...........
Axel,
you are right ... i didn't run it as a shell script ........................
so may be i came up with such errors ......................................
On Thu, Jun 11, 2009 at 10:53 PM, Amos Leffler <amosleffler at gmail.com>wrote:
> Dear Somesh,
> Thanks for your reply. I did add the card cell parameters.
> However, noted something interesting. The following was written in
> the co.cp.start.out;file
> " from cell_base_init error # 1
> cell parameter in alat without celldm(1)" .
> I thought that if you used ibrav = 0, you dont need the celldm( ) values.
> Also my run did not give the output that you sent me which shows that
> everything below EOF was ignored. I ve no idea why this is the case.
> Amos Leffler
> unaffiliated
>
> On Tue, Jun 9, 2009 at 2:11 PM, Somesh Kumar
> Bhattacharya<somesh.kb at gmail.com> wrote:
> > Dear Amos,
> >
> > I tried running your file ( one you attached with this mail)
> > ................ and get the error :
> >
> =------------------------------------------------------------------------------=
> >
> > CP: variable-cell Car-Parrinello molecular dynamics
> > using norm-conserving and ultrasoft Vanderbilt pseudopotentials
> >
> > Version: 4.0.3 - Fri Jun 5 13:34:25 CEST 2009
> > Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto
> Car,
> > Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
> > Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
> >
> >
> =------------------------------------------------------------------------------=
> >
> > This run was started on: 23: 3:55 9Jun2009
> >
> > Serial Build
> > Warning: card EOF ignored
> > Warning: card $ECHO " RUNNING THE CALCULATION WITH FIXED IONS...\C"
> ignored
> > Warning: card $CP_COMMAND < CO.CP.START.IN <http://co.cp.start.in/> >
> CO.CP.START.OUT ignored
> > Warning: card CHECK_FAILURE $? ignored
> > Warning: card $ECHO " DONE" ignored
> > Warning: card CAT > CO.CP.RESTART.IN <http://co.cp.restart.in/> << EOF
> ignored
> > Warning: card &CONTROL ignored
> > Warning: card CALCULATION='CP', ignored
> > Warning: card RESTART_MODE='FROM_SCRATCH', ignored
> > Warning: card NSTEP=50, IPRINT=50, ISAVE=50, ignored
> > Warning: card DT=15.0, ignored
> > Warning: card NDR=91, NDW=92, ignored
> > Warning: card PSEUDO_DIR='$PSEUDO_DIR/', ignored
> > Warning: card OUTDIR='$TMP_DIR/', ignored
> > Warning: card / ignored
> > Warning: card &SYSTEM ignored
> > Warning: card IBRAV = 0, ignored
> > Warning: card NAT = 28, ignored
> > Warning: card NTYP = 2, ignored
> > Warning: card ECUTWFC = 24.D0, ignored
> > Warning: card ECUTRHO = 144.D0, ignored
> > Warning: card NR1B=16, NR2B=16, NR3B=16, ignored
> > Warning: card QCUTZ=150., Q2SIGMA=2.0, ECFIXED=16.0, ignored
> > Warning: card / ignored
> > Warning: card &ELECTRONS ignored
> > Warning: card ELECTRON_DYNAMICS='DAMP', ELECTRON_DAMPING=0.2, ignored
> > Warning: card EMASS=700., EMASS_CUTOFF=3., ignored
> > Warning: card &IONS ignored
> > Warning: card ION_DYNAMICS='NONE', ignored
> > Warning: card ION_RADIUS(1) = 1.0, ION_RADIUS(2) =1.0, ignored
> > Warning: card / ignored
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > from card_cell_parameters : error # 2
> > two occurrences
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > stopping ...
> > 2
> >
> > I think its because with ibrav = 0, you need to add the card
> > cell_parameters.
> >
> > Did you tried that ????
> >
> > Somesh
> >
> >
> > On Tue, Jun 9, 2009 at 10:34 PM, Amos Leffler <amosleffler at gmail.com>
> wrote:
> >>
> >> Dear forum,
> >> I have been trying to run the attached file which is based on
> >> that in Example18. The flle in Example18 runs properly but my
> >> modified version does not. I have noted the information in the "Users
> >> Guide" , p28ff. If I leave out the EOF entries after each of the
> >> "Atomic Positions" the entire file reads in but no output is
> >> generated. Adding the EOF after the first Atomic_Positions, the output
> >> stops with the message "running the calculation with fixed ions...\c"
> >> . Is there more detailed information on using CP either in espresso
> >> itself or elsewhere?
> >> Thanks for your help.
> >>
> >> Amos Leffler
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> > Somesh Kr. Bhattacharya
> > Post Doctoral Fellow
> > Room No. 263,
> > Leonardo Building,
> > The Abdus Salam International Centre for Theoretical Physics
> > Strada Costiera, 11
> > I-34014 Trieste
> > Italy
> > Phone: +39-040-2240399
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
--
Somesh Kr. Bhattacharya
Post Doctoral Fellow
Room No. 263,
Leonardo Building,
The Abdus Salam International Centre for Theoretical Physics
Strada Costiera, 11
I-34014 Trieste
Italy
Phone: +39-040-2240399
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&control
calculation = 'fpmd'
restart_mode='from_scratch',
prefix='Na-atom',
nstep = 5000, iprint=100, isave= 100, dt=3.0,
ndr=50, ndw=51,
etot_conv_thr = 1.d-8,
max_seconds = 21000,
pseudo_dir = '/home/somesh/QE/espresso-4.0.3/pseudo/',
outdir='.'
/
&system
ibrav = 1, celldm(1) = 37.7943233,
nat= 1, ntyp= 1,
ecutwfc =100.0,
nelec = 1,
nr1b = 40, nr2b = 40, nr3b = 40
/
&electrons
electron_dynamics='damp', electron_damping=0.2,
startingwfc='random', orthogonalization = 'ortho',
emass=400., emass_cutoff=3.,
/
&ions
ion_dynamics='none',
ion_radius(1)=0.8,
/
&cell
cell_dynamics = 'none'
/
ATOMIC_SPECIES
Na 22.987770 Na.blyp-tm.nc.UPF
ATOMIC_POSITIONS {crystal}
Na 0.500000000 0.500000000 0.500000000 0 0 0 1
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