[Thermo_pw-forum] Thermo_pw-forum Digest, Vol 6, Issue 2

[Bramha Pandey]

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:

> Send Thermo_pw-forum mailing list submissions to
>         thermo_pw-forum at qeforge.qe-forge.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>         http://qeforge.qe-forge.org/mailman/listinfo/thermo_pw-forum
> or, via email, send a message with subject or body 'help' to
>         thermo_pw-forum-request at qeforge.qe-forge.org
>
> You can reach the person managing the list at
>         thermo_pw-forum-owner at qeforge.qe-forge.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Thermo_pw-forum digest..."
>
>
> 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
> *********************************************
>