[Thermo_pw-forum] Thermo_pw-forum Digest, Vol 6, Issue 2
Andrea Dal Corso
dalcorso at sissa.it
Mon Jan 11 15:02:30 CET 2016
I do not see anything wrong in your input.
Please be sure to apply the patch to thermo_pw.0.3.0 as described in
the web page:
http://people.sissa.it/~dalcorso/thermo_pw_help.html
In particular in thermo_pw/src/thermo_readin.f90
the instruction
CALL clean_ngeo()
should be
CALL clean_ngeo(ngeo,ibrav)
Then recompile and try again.
HTH,
Andrea
On Mon, 2016-01-11 at 17:47 +0530, Bramha Pandey wrote:
> Thank you Prof. Andrea Sir.
> I am using qe version espresso-5.2.1.tar.gz and thermo_pw version is
> thermo_pw.0.3.0.tar.gz.
> I have compiled qe with mpif90.
> Dear Sir, for your kind reference, i have attached results obtaining from
> thermo_pw, used script (modify example09 of thermo_pw) and make.sys file of
> my espresso-5.2.1 compilation. All three files are compressed and attached
> in this mail.
> Kindly let me know if some clarification is required.
>
> --
> Regards
> Dr. Bramha P Pandey
> Asstt. Prof. ECE Deptt.
> GLA University, Mathura (U.P)
> India-281406.
>
> On Mon, Jan 11, 2016 at 4:30 PM, <
> thermo_pw-forum-request at qeforge.qe-forge.org> wrote:
>
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> >
> > Today's Topics:
> >
> > 1. Help regarding Error in routine latgen (4): wrong celldm(1)
> > (Bramha Pandey)
> > 2. Re: Help regarding Error in routine latgen (4): wrong
> > celldm(1) (Andrea Dal Corso)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Sun, 10 Jan 2016 20:06:06 +0530
> > From: Bramha Pandey <pandey.bramha at gmail.com>
> > Subject: [Thermo_pw-forum] Help regarding Error in routine latgen (4):
> > wrong celldm(1)
> > To: thermo_pw-forum at qeforge.qe-forge.org
> > Message-ID:
> > <CAC2dNGF-UfE8B+ZQy_7NO9a9L8K=
> > HujHgo0FZbhQgyyeXWQ_bQ at mail.gmail.com>
> > Content-Type: text/plain; charset=UTF-8
> >
> > Dear Sir,
> > I would like to calculated the elastic constants (mur_lc_t) using sample
> > provided in Example13 of given input in thermo_pw as
> > >>>>
> > cat > si.mur_lc_t.in << EOF
> >
> > &control
> > calculation = 'scf'
> > prefix='silicon',
> > pseudo_dir = '$PSEUDO_DIR/',
> > outdir='$TMP_DIR/'
> > /
> > &system
> > ibrav= 4, nat= 4, celldm(1) = 8.64, celldm(3)= 1.634
> > ntyp= 2,
> > ecutwfc = 45, ecutrho=480,
> > /
> > &electrons
> > mixing_beta = 0.7
> > conv_thr = 1.0d-9
> > /
> > &IONS
> > ion_dynamics = "bfgs",upscale=250
> >
> > /
> > &CELL
> > cell_dynamics='bfgs',
> > press = 0,
> > cell_dofree='all',
> > /
> > ATOMIC_SPECIES
> > Cd 112.41 Cd.pbe-dn-kjpaw_psl.0.2.UPF
> > Te 127.6 Te.pbe-dn-kjpaw_psl.0.2.2.UPF
> >
> > ATOMIC_POSITIONS crystal
> > Cd 0.333333333 0.666666666 0.000000000 0 0 0
> > Cd 0.666666666 0.333333333 0.500000000 0 0 0
> > Te 0.333333333 0.666666666 0.376285685 0 0 1
> > Te 0.666666666 0.333333333 0.876285304 0 0 1
> > K_POINTS automatic
> > 4 4 2 0 0 0
> >
> > But i get the following error
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > Error in routine latgen (4):
> > wrong celldm(1)
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > i have tried but no luck to figure out the problem.
> > Kindly help me in this regards. I am looking forward for your kind
> > response.
> > --
> > Regards
> > Dr. Bramha P Pandey
> > Asstt. Prof. ECE Deptt.
> > GLA University, Mathura (U.P)
> > India-281406.
> >
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Mon, 11 Jan 2016 10:52:23 +0100
> > From: Andrea Dal Corso <dalcorso at sissa.it>
> > Subject: Re: [Thermo_pw-forum] Help regarding Error in routine latgen
> > (4): wrong celldm(1)
> > To: thermo_pw-forum at qeforge.qe-forge.org
> > Message-ID: <1452505943.32145.6.camel at ulisse.cm.sissa.it>
> > Content-Type: text/plain; charset="UTF-8"
> >
> > Please provide the version of QE and thermo_pw that you are using, the
> > thermo_control file and the command used to run thermo_pw.
> >
> > Andrea
> >
> >
> > On Sun, 2016-01-10 at 20:06 +0530, Bramha Pandey wrote:
> > > Dear Sir,
> > > I would like to calculated the elastic constants (mur_lc_t) using sample
> > > provided in Example13 of given input in thermo_pw as
> > > >>>>
> > > cat > si.mur_lc_t.in << EOF
> > >
> > > &control
> > > calculation = 'scf'
> > > prefix='silicon',
> > > pseudo_dir = '$PSEUDO_DIR/',
> > > outdir='$TMP_DIR/'
> > > /
> > > &system
> > > ibrav= 4, nat= 4, celldm(1) = 8.64, celldm(3)= 1.634
> > > ntyp= 2,
> > > ecutwfc = 45, ecutrho=480,
> > > /
> > > &electrons
> > > mixing_beta = 0.7
> > > conv_thr = 1.0d-9
> > > /
> > > &IONS
> > > ion_dynamics = "bfgs",upscale=250
> > >
> > > /
> > > &CELL
> > > cell_dynamics='bfgs',
> > > press = 0,
> > > cell_dofree='all',
> > > /
> > > ATOMIC_SPECIES
> > > Cd 112.41 Cd.pbe-dn-kjpaw_psl.0.2.UPF
> > > Te 127.6 Te.pbe-dn-kjpaw_psl.0.2.2.UPF
> > >
> > > ATOMIC_POSITIONS crystal
> > > Cd 0.333333333 0.666666666 0.000000000 0 0 0
> > > Cd 0.666666666 0.333333333 0.500000000 0 0 0
> > > Te 0.333333333 0.666666666 0.376285685 0 0 1
> > > Te 0.666666666 0.333333333 0.876285304 0 0 1
> > > K_POINTS automatic
> > > 4 4 2 0 0 0
> > >
> > > But i get the following error
> > >
> > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > > Error in routine latgen (4):
> > > wrong celldm(1)
> > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > > i have tried but no luck to figure out the problem.
> > > Kindly help me in this regards. I am looking forward for your kind
> > response.
> >
> > --
> > Andrea Dal Corso Tel. 0039-040-3787428
> > SISSA, Via Bonomea 265 Fax. 0039-040-3787249
> > I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
> >
> >
> >
> >
> > ------------------------------
> >
> > _______________________________________________
> > Thermo_pw-forum mailing list
> > Thermo_pw-forum at qeforge.qe-forge.org
> > http://qeforge.qe-forge.org/mailman/listinfo/thermo_pw-forum
> >
> >
> > End of Thermo_pw-forum Digest, Vol 6, Issue 2
> > *********************************************
> >
> _______________________________________________
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--
Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
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