[Pw_forum] error in phonon calculation
Mousumi Upadhyay Kahaly
mousumi at jncasr.ac.in
Sun Jun 12 06:59:04 CEST 2005
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
>> >
>> > K_POINTS {automatic}
>> > 1 1 1 0 0 0
>> >
>> > The solution is due to Paolo, I remember. If not,
>> > please correct me.
>> >
>> > Bests,
>> > Eyvaz.
>> >
>> > --- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
>> > wrote:
>> >
>> >> Dear All,
>> >>
>> >> I am trying to do Gamma point phonon
>> >> calculation of relaxed
>> >> Pb_di_acetate molecule, just after the scf run in
>> a
>> >> machine with
>> >> following specifications:
>> >> Sun Fire V60x RHE Linux 2.1
>> >>
>> >> It stops giving the error msg below after
>> >> running for some time
>> >> and typing -
>> >>
>> >> " Atomic displacements:
>> >> There are 45 irreducible representations
>> >>
>> >> Representation 1 1 modes - To be
>> done
>> >>
>> >> ...............................
>> >>
>> >>
>> >> Representation 44 1 modes - To be
>> done
>> >>
>> >> Representation 45 1 modes - To be
>> done
>> >>
>> >>
>> >>
>> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >> from cinterpolate : error # 1
>> >> not implemented
>> >>
>> >>
>> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >> stopping ...
>> >> 2
>> >>
>> >> "
>> >>
>> >>
>> >> May I know what I should do now to
>> get
>> >> rid of the following
>> >> error msg? Here is my input file for the phonon
>> >> calculation.
>> >>
>> >>
>> >>
>> >> 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
>> >>
>> >> Best regards, mousumi
>> >> _______________________________________________
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>> >>
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>> >>
>> >
>> >
>> >
>> >
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