[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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