[Pw_forum] error in phonon calculation
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Sun Jun 12 12:40:26 CEST 2005
Hi,
Please pay attention to the next issue:
for pw.x you used "outdir=tmp", but for ph.x
"outdir=./tmp/"
The first means tmp in the root, but the last means
that /tmp is in current directory. So, correct your
output directory in scf.in and ph.in files. They
should be identical, otherwise ph.x can not temporary
files.
Bests,
Eyvaz.
--- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
wrote:
> DEAR SIRS,
>
>
> THOUGH THE MACHINE IS CLUSTER, NOW
> I AM RUNNING ph.x ON SINGLE CPU ONLY!
> WITH THE SAME KIND OF EXECUTABLE pw.x
> THE SCF CYCLE IS DONE NICELY... SO, THE
> PROBLEM IS NOT PERHAPS DUE TO PARALLEL
> EXECUTABLE OR SO....
>
> ALSO, MY RELAXATION(SCF) RUN USES ULTRA
> SOFT PSP AND THAT IS WHY I USE
> ecutrho=6* ecutwfc.
>
> PLEASE HELP ME TO FIGURE OUT THE PROBLEM.
>
> REGARDS.
>
> HERE IS THE INPUT FILE FOR MY SCF RUN:
>
======================================================================
>
> &CONTROL
> title = Pb_di_acetate_relax ,
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> outdir = 'tmp' ,
> pseudo_dir =
> '/home/mousumi-data/pwgui/pseudo' ,
> prefix = 'Pb_di_acetate_rel' ,
> /
> &SYSTEM
> ibrav = 8,
> celldm(1) = 40.000000,
> celldm(2) = 0.40,
> celldm(3) = 0.40,
> nat = 15,
> ntyp = 4,
> ecutwfc = 25.00000 ,
> ecutrho = 150.00000 ,
> nosym = .false. ,
> nbnd = 39,
> nelec = 60,
> occupations = 'smearing' ,
> degauss = 0.003 ,
> smearing = 'methfessel-paxton' ,
> nspin = 1 ,
> lda_plus_u = .false. ,
> /
> &ELECTRONS
> electron_maxstep = 250,
> conv_thr = 1.0d-8 ,
> mixing_beta = 0.2 ,
> /
> &IONS
> upscale = 10.0 ,
> /
> ATOMIC_SPECIES
> C 12.01000 C.pbe-van_bm.UPF
> H 1.00000 H.pbe-van_bm.UPF
> O 15.99990 O.pbe-van_bm.UPF
> Pb 207.1900 pb_ps.uspp.UPF
>
> ATOMIC_POSITIONS angstrom
> O -1.919631897 -0.830523370 -0.630275355
> O -1.842918209 0.900438531 0.792664599
> C -2.381410205 -0.199676599 0.389130713
> C -3.566636918 -0.752217999 1.141874490
> H -3.198892745 -1.287719748 2.032710897
> H -4.208117928 0.068456160 1.493543439
> H -4.133044144 -1.458276443 0.520068811
> Pb -0.338211658 0.947273501 -1.070761751
> C 2.027074750 0.099114850 0.064925956
> O 1.488607923 1.187405603 0.488487529
> O 1.426608144 -0.651608864 -0.793286628
> C 3.392940801 -0.291771089 0.572326286
> H 4.123673246 0.470926361 0.257395323
> H 3.387860561 -0.295104153 1.673264824
> H 3.695436276 -1.273989747 0.186839368
>
> K_POINTS automatic
> 1 1 1 0 0 0
>
>
==========================================================================
>
> best
> regards, mousumi
>
>
>
> > Hi,
> >
> > Nothing seems to be wrong with your input file.
> > Taking into account the message you sent I suggest
> > first you could try start with a single CPU (and
> stop
> > it by hand if ph.x starts smoothly). Before
> > scf-calculations you should clean ./tmp. If
> serial
> > version or single CPU works properly, then start
> your
> > script with parallel pw.x, ph.x, and with clean
> ./tmp.
> >
> > If you use parallel executables you should have
> some
> > information about MPI and processors you used in
> > output files.
> >
> > Bests,
> > Eyvaz
> >
> > --- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
> > wrote:
> >
> >> Dear Sir,
> >> Yes, earlier I was using K_POINTS
> >> gamma.
> >> Then after your suggestion, I relaxed
> >> the structure again with
> >> K_POINTS automatic
> >> 1 1 1 0 0 0
> >> Then with the files those were save in the ./tmp
> >> directory, I started ph.x
> >> run with the following input file.
> >
>
----------------------------------------------------------------
> >> Phonons of Pb_di_acetate_rel
> >> &inputph
> >> tr2_ph=4.0d-14,
> >> prefix='Pb_di_acetate_rel',
> >> trans=.true.,
> >> amass(1)=12.01000,
> >> amass(2)=1.00000,
> >> amass(3)=15.99990,
> >> amass(4)=207.1900,
> >> outdir='./tmp/',
> >> fildyn='Pb_di_acetate_rel.dynx',
> >> /
> >> 0.0 0.0 0.0
> >
>
------------------------------------------------------------------
> >> And still then, the following error msg comes and
> >> the code stops running
> >> any more.
> >
>
-------------------------------------------------------------------
> >> ........
> >> Representation 43 1 modes - To be
> done
> >> Representation 44 1 modes - To be
> done
> >> Representation 45 1 modes - To be
> done
> >> PHONON : 2m 0.85s CPU time
> >> Representation # 1 mode # 1
> >> forrtl: severe (24): end-of-file during read,
> unit
> >> 99, file
> >
>
/home/mousumi-data/pwgui/acetic_acid_comps/Lead_di_acetate/from_Cadiacetate_finstruc/./tmp/recover
> >> Image PC Routine
> Line
> >> Source
> >> ph.x 0828C6D9 Unknown
> >> Unknown Unknown
> >> ph.x 0824FAE5 Unknown
> >> Unknown Unknown
> >> ph.x 082500DC Unknown
> >> Unknown Unknown
> >> ph.x 0826880F Unknown
> >> Unknown Unknown
> >> ph.x 080A65FE Unknown
> >> Unknown Unknown
> >> ph.x 0809569F Unknown
> >> Unknown Unknown
> >> ph.x 00000000 Unknown
> >> Unknown Unknown
> >
>
-----------------------------------------------------------------------
> >> So, I am worried about what I am
> making
> >> wrong and how to get
> >> correct result for Gamma pt phonon frequencies
> now.
> >> Is there
> >> some fault that I am making in the ph.x input
> file?
> >> How to
> >> get rid of this situation?
> >> Your suggestions and advices in this
> >> regard will be great
> >> help for me.
> >> Best regards, mousumi
> >> > Hi,
> >> >
> >> > I can guess that you use
> >> >
> >> > K_POINTS {gamma}
> >> >
> >> > for integration, suggesting that you have a big
> >> > system. If so, you can change to
>
=== message truncated ===
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