Re: [Pw_forum] Fw: Query during Fermi surface calculation

2015-12-01 Thread nirav msc 
Dear Giovanni,
I am running my calculation using i3 processor in Ubuntu 14.04.
Thanks for your reply



Thanking you, 
Nirav Pandya, 

 Ph.D. Student
 
 India   From: Giovanni Cantele <giovanni.cant...@spin.cnr.it>
 To: PWSCF Forum <pw_forum@pwscf.org> 
 Sent: Tuesday, 1 December 2015 3:16 PM
 Subject: Re: [Pw_forum] Fw: Query during Fermi surface calculation
   
If your output file(s) do not show any error message, it looks like an error 
(to much memory used? wall clock limit exceeded in the case you use a queuing 
program? …) coming from the operating system, not from QE.

Usually, when you just find the output cut at some point with no apparent 
reason, it is not du to QE failure. Difficult to say more without further 
information. 

On which computer are you doing the calculation?

Giovanni



> On 01 Dec 2015, at 10:10, nirav msc <nirav_physic...@yahoo.com> wrote:
> 
> Hello everyone,
> 
> Kindly reply your suggestions or any help for the said problem.
> 
> Your help will be highly appreciated.
> 
>  
> Thanking you, 
> Nirav Pandya, 
> 
> Ph.D. Student
> 
> India
> - Forwarded Message -
> From: nirav msc <nirav_physic...@yahoo.com>
> To: PWSCF Forum <pw_forum@pwscf.org> 
> Sent: Wednesday, 25 November 2015 5:59 PM
> Subject: Query during Fermi surface calculation
> 
> Dear QE users and Developers,
> 
> I am trying to calculate the fermi surface for my system by following the 
> steps mentioned in example 8. I am using esspresso 5.0.2. 
> 
> First I have done scf calculation, then generates the k-points by kvecs_FS.x 
> for preparing input file for nscf calculation and then run the nscf 
> calculation by preparing Sysname.fs_sp.in as below:
> 
> mpirun -np 4 pw.x -in sysname.fs_sp.in> sysname.fs_sp.out
> 
> run is going to complete after approximately 20-24 hours.
> 
> I am not getting any error but output file sysname.fs_sp.out does not provide 
> band calculation for all the k-points and it stops. it does not provide any 
> band energies and occupation number. last part of the output file is given 
> below.
> 
> Starting wfc are  24 randomized atomic wfcs
> 
>      total cpu time spent up to now is        7.1 secs
> 
>      per-process dynamical memory:    40.0 Mb
> 
>      Band Structure Calculation
>      Davidson diagonalization with overlap
> 
>      Computing kpt #:    1
>      total cpu time spent up to now is        8.3 secs
> 
>      Computing kpt #:    2
>      total cpu time spent up to now is        9.9 secs
> 
>      Computing kpt #:    3
> 
> For your reference input file is given below:
> 
> 
>    calculation='nscf'
>    restart_mode='from_scratch',
>    tstress = .true.
>    tprnfor = .true.
>    verbosity= 'high'
>    prefix='Sys_name',
>    wf_collect=.true.,
>    pseudo_dir = '/usr/share/espresso/pseudo/',
>    outdir='/tmp/'
>  /
>  
>    ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2,
>    ecutwfc =80, ecutrho= 800, nbnd=29
>    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01
>    nspin=2,
>    starting_magnetization(1)=0.3, starting_magnetization(2)=0.1
>  /
>  
>    conv_thr =  1.0d-5
>    mixing_beta = 0.1
>  /
> ATOMIC_SPECIES
>  atom 1  55.845  Fe.pbe-nd-rrkjus.UPF
>  atom 2  58.6934 Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS 
> atom 1 0.00 0.00 0.00  
> atom 1 0.25 0.25 0.25 
> atom 1 0.50 0.50 0.50
> atom 2 0.75 0.75 0.75
> 
> K_POINTS
> 4913
> 
> kindly provide your suggestions or corrections for the same. Your help will 
> be highly appreciated.
> 
> Thanking you, 
> Nirav Pandya, 
> 
> Ph.D. Student
> 
> India
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele



___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

 ___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Fw: Query during Fermi surface calculation

2015-12-01 Thread stefano de gironcoli 

I think Layla is right,
the atomic label used in the code is defined character*3...
all your atoms and species are called "ato", and don't ask me what the 
code does with the rest...


stefano

On 01/12/2015 13:46, Layla Martin-Samos wrote:
Dear Nirav, maybe you could try changing in your input (ATOMIC SPECIES 
and ATOMIC POSITIONS) atom 1 and atom 2 by Fe and Ni, respectively.


cheers

Layla

2015-12-01 10:46 GMT+01:00 Giovanni Cantele 
>:


If your output file(s) do not show any error message, it looks
like an error (to much memory used? wall clock limit exceeded in
the case you use a queuing program? …) coming from the operating
system, not from QE.

Usually, when you just find the output cut at some point with no
apparent reason, it is not du to QE failure. Difficult to say more
without further information.

On which computer are you doing the calculation?

Giovanni

> On 01 Dec 2015, at 10:10, nirav msc > wrote:
>
> Hello everyone,
>
> Kindly reply your suggestions or any help for the said problem.
>
> Your help will be highly appreciated.
>
>
> Thanking you,
> Nirav Pandya,
>
> Ph.D. Student
>
> India
> - Forwarded Message -
> From: nirav msc >
> To: PWSCF Forum >
> Sent: Wednesday, 25 November 2015 5:59 PM
> Subject: Query during Fermi surface calculation
>
> Dear QE users and Developers,
>
> I am trying to calculate the fermi surface for my system by
following the steps mentioned in example 8. I am using esspresso
5.0.2.
>
> First I have done scf calculation, then generates the k-points
by kvecs_FS.x for preparing input file for nscf calculation and
then run the nscf calculation by preparing Sysname.fs_sp.in
 as below:
>
> mpirun -np 4 pw.x -in sysname.fs_sp.in
> sysname.fs_sp.out
>
> run is going to complete after approximately 20-24 hours.
>
> I am not getting any error but output file sysname.fs_sp.out
does not provide band calculation for all the k-points and it
stops. it does not provide any band energies and occupation
number. last part of the output file is given below.
>
> Starting wfc are   24 randomized atomic wfcs
>
>  total cpu time spent up to now is7.1 secs
>
>  per-process dynamical memory:40.0 Mb
>
>  Band Structure Calculation
>  Davidson diagonalization with overlap
>
>  Computing kpt #: 1
>  total cpu time spent up to now is8.3 secs
>
>  Computing kpt #: 2
>  total cpu time spent up to now is9.9 secs
>
>  Computing kpt #: 3
>
> For your reference input file is given below:
>
> 
> calculation='nscf'
> restart_mode='from_scratch',
> tstress = .true.
> tprnfor = .true.
> verbosity= 'high'
> prefix='Sys_name',
> wf_collect=.true.,
> pseudo_dir = '/usr/share/espresso/pseudo/',
> outdir='/tmp/'
>  /
>  
> ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2,
> ecutwfc =80, ecutrho= 800, nbnd=29
> occupations='smearing', smearing='marzari-vanderbilt',
degauss=0.01
> nspin=2,
> starting_magnetization(1)=0.3, starting_magnetization(2)=0.1
>  /
>  
> conv_thr =  1.0d-5
> mixing_beta = 0.1
>  /
> ATOMIC_SPECIES
>  atom 1  55.845  Fe.pbe-nd-rrkjus.UPF
>  atom 2  58.6934 Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS
> atom 1 0.00 0.00 0.00
> atom 1 0.25 0.25 0.25
> atom 1 0.50 0.50 0.50
> atom 2 0.75 0.75 0.75
>
> K_POINTS
> 4913
>
> kindly provide your suggestions or corrections for the same.
Your help will be highly appreciated.
>
> Thanking you,
> Nirav Pandya,
>
> Ph.D. Student
>
> India
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org 
> http://pwscf.org/mailman/listinfo/pw_forum

--

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it

Phone: +39 081 676910 
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

Re: [Pw_forum] Fw: Query during Fermi surface calculation

2015-12-01 Thread Layla Martin-Samos 
Dear Nirav, maybe you could try changing in your input (ATOMIC SPECIES and
ATOMIC POSITIONS) atom 1 and atom 2 by Fe and Ni, respectively.

cheers

Layla

2015-12-01 10:46 GMT+01:00 Giovanni Cantele :

> If your output file(s) do not show any error message, it looks like an
> error (to much memory used? wall clock limit exceeded in the case you use a
> queuing program? …) coming from the operating system, not from QE.
>
> Usually, when you just find the output cut at some point with no apparent
> reason, it is not du to QE failure. Difficult to say more without further
> information.
>
> On which computer are you doing the calculation?
>
> Giovanni
>
> > On 01 Dec 2015, at 10:10, nirav msc  wrote:
> >
> > Hello everyone,
> >
> > Kindly reply your suggestions or any help for the said problem.
> >
> > Your help will be highly appreciated.
> >
> >
> > Thanking you,
> > Nirav Pandya,
> >
> > Ph.D. Student
> >
> > India
> > - Forwarded Message -
> > From: nirav msc 
> > To: PWSCF Forum 
> > Sent: Wednesday, 25 November 2015 5:59 PM
> > Subject: Query during Fermi surface calculation
> >
> > Dear QE users and Developers,
> >
> > I am trying to calculate the fermi surface for my system by following
> the steps mentioned in example 8. I am using esspresso 5.0.2.
> >
> > First I have done scf calculation, then generates the k-points by
> kvecs_FS.x for preparing input file for nscf calculation and then run the
> nscf calculation by preparing Sysname.fs_sp.in as below:
> >
> > mpirun -np 4 pw.x -in sysname.fs_sp.in> sysname.fs_sp.out
> >
> > run is going to complete after approximately 20-24 hours.
> >
> > I am not getting any error but output file sysname.fs_sp.out does not
> provide band calculation for all the k-points and it stops. it does not
> provide any band energies and occupation number. last part of the output
> file is given below.
> >
> > Starting wfc are   24 randomized atomic wfcs
> >
> >  total cpu time spent up to now is7.1 secs
> >
> >  per-process dynamical memory:40.0 Mb
> >
> >  Band Structure Calculation
> >  Davidson diagonalization with overlap
> >
> >  Computing kpt #: 1
> >  total cpu time spent up to now is8.3 secs
> >
> >  Computing kpt #: 2
> >  total cpu time spent up to now is9.9 secs
> >
> >  Computing kpt #: 3
> >
> > For your reference input file is given below:
> >
> > 
> > calculation='nscf'
> > restart_mode='from_scratch',
> > tstress = .true.
> > tprnfor = .true.
> > verbosity= 'high'
> > prefix='Sys_name',
> > wf_collect=.true.,
> > pseudo_dir = '/usr/share/espresso/pseudo/',
> > outdir='/tmp/'
> >  /
> >  
> > ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2,
> > ecutwfc =80, ecutrho= 800, nbnd=29
> > occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01
> > nspin=2,
> > starting_magnetization(1)=0.3, starting_magnetization(2)=0.1
> >  /
> >  
> > conv_thr =  1.0d-5
> > mixing_beta = 0.1
> >  /
> > ATOMIC_SPECIES
> >  atom 1  55.845  Fe.pbe-nd-rrkjus.UPF
> >  atom 2  58.6934 Ni.pbe-nd-rrkjus.UPF
> > ATOMIC_POSITIONS
> > atom 1 0.00 0.00 0.00
> > atom 1 0.25 0.25 0.25
> > atom 1 0.50 0.50 0.50
> > atom 2 0.75 0.75 0.75
> >
> > K_POINTS
> > 4913
> >
> > kindly provide your suggestions or corrections for the same. Your help
> will be highly appreciated.
> >
> > Thanking you,
> > Nirav Pandya,
> >
> > Ph.D. Student
> >
> > India
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Fw: Query during Fermi surface calculation

2015-12-01 Thread Giovanni Cantele 
If your output file(s) do not show any error message, it looks like an error 
(to much memory used? wall clock limit exceeded in the case you use a queuing 
program? …) coming from the operating system, not from QE.

Usually, when you just find the output cut at some point with no apparent 
reason, it is not du to QE failure. Difficult to say more without further 
information. 

On which computer are you doing the calculation?

Giovanni

> On 01 Dec 2015, at 10:10, nirav msc  wrote:
> 
> Hello everyone,
> 
> Kindly reply your suggestions or any help for the said problem.
> 
> Your help will be highly appreciated.
> 
>  
> Thanking you, 
> Nirav Pandya, 
> 
> Ph.D. Student
> 
> India
> - Forwarded Message -
> From: nirav msc 
> To: PWSCF Forum  
> Sent: Wednesday, 25 November 2015 5:59 PM
> Subject: Query during Fermi surface calculation
> 
> Dear QE users and Developers,
> 
> I am trying to calculate the fermi surface for my system by following the 
> steps mentioned in example 8. I am using esspresso 5.0.2. 
> 
> First I have done scf calculation, then generates the k-points by kvecs_FS.x 
> for preparing input file for nscf calculation and then run the nscf 
> calculation by preparing Sysname.fs_sp.in as below:
> 
> mpirun -np 4 pw.x -in sysname.fs_sp.in> sysname.fs_sp.out
> 
> run is going to complete after approximately 20-24 hours.
> 
> I am not getting any error but output file sysname.fs_sp.out does not provide 
> band calculation for all the k-points and it stops. it does not provide any 
> band energies and occupation number. last part of the output file is given 
> below.
> 
> Starting wfc are   24 randomized atomic wfcs
> 
>  total cpu time spent up to now is7.1 secs
> 
>  per-process dynamical memory:40.0 Mb
> 
>  Band Structure Calculation
>  Davidson diagonalization with overlap
> 
>  Computing kpt #: 1
>  total cpu time spent up to now is8.3 secs
> 
>  Computing kpt #: 2
>  total cpu time spent up to now is9.9 secs
> 
>  Computing kpt #: 3
> 
> For your reference input file is given below:
> 
> 
> calculation='nscf'
> restart_mode='from_scratch',
> tstress = .true.
> tprnfor = .true.
> verbosity= 'high'
> prefix='Sys_name',
> wf_collect=.true.,
> pseudo_dir = '/usr/share/espresso/pseudo/',
> outdir='/tmp/'
>  /
>  
> ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2,
> ecutwfc =80, ecutrho= 800, nbnd=29
> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01
> nspin=2,
> starting_magnetization(1)=0.3, starting_magnetization(2)=0.1
>  /
>  
> conv_thr =  1.0d-5
> mixing_beta = 0.1
>  /
> ATOMIC_SPECIES
>  atom 1  55.845  Fe.pbe-nd-rrkjus.UPF
>  atom 2  58.6934 Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS 
> atom 1 0.00 0.00 0.00   
> atom 1 0.25 0.25 0.25 
> atom 1 0.50 0.50 0.50
> atom 2 0.75 0.75 0.75
> 
> K_POINTS
> 4913
> 
> kindly provide your suggestions or corrections for the same. Your help will 
> be highly appreciated.
> 
> Thanking you, 
> Nirav Pandya, 
> 
> Ph.D. Student
> 
> India
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele



___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Fw: Query during Fermi surface calculation

2015-12-01 Thread nirav msc 
Hello everyone,
Kindly reply your suggestions or any help for the said problem.
Your help will be highly appreciated.
 Thanking you, 
Nirav Pandya, 

Ph.D. Student
India- Forwarded Message -
  From: nirav msc 
 To: PWSCF Forum  
 Sent: Wednesday, 25 November 2015 5:59 PM
 Subject: Query during Fermi surface calculation
   
Dear QE users and Developers,
I am trying to calculate the fermi surface for my system by following the steps 
mentioned in example 8. I am using esspresso 5.0.2. 

First I have done scf calculation, then generates the k-points by kvecs_FS.x 
for preparing input file for nscf calculation and then run the nscf calculation 
by preparing Sysname.fs_sp.in as below:

mpirun -np 4 pw.x -in sysname.fs_sp.in> sysname.fs_sp.out
run is going to complete after approximately 20-24 hours.
 I am not getting any error but output file sysname.fs_sp.out does not provide 
band calculation for all the k-points and it stops. it does not provide any 
band energies and occupation number. last part of the output file is given 
below.
Starting wfc are   24 randomized atomic wfcs

 total cpu time spent up to now is    7.1 secs

 per-process dynamical memory:    40.0 Mb

 Band Structure Calculation
 Davidson diagonalization with overlap

 Computing kpt #: 1
 total cpu time spent up to now is    8.3 secs

 Computing kpt #: 2
 total cpu time spent up to now is    9.9 secs

 Computing kpt #: 3
For your reference input file is given below:

    calculation='nscf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    verbosity= 'high'
    prefix='Sys_name',
    wf_collect=.true.,
    pseudo_dir = '/usr/share/espresso/pseudo/',
    outdir='/tmp/'
 /
 
    ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2,
    ecutwfc =80, ecutrho= 800, nbnd=29
    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01
    nspin=2,
    starting_magnetization(1)=0.3, starting_magnetization(2)=0.1
 /
 
    conv_thr =  1.0d-5
    mixing_beta = 0.1
 /
ATOMIC_SPECIES
 atom 1  55.845  Fe.pbe-nd-rrkjus.UPF
 atom 2  58.6934 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS 
atom 1 0.00 0.00 0.00   
atom 1 0.25 0.25 0.25 
atom 1 0.50 0.50 0.50
atom 2 0.75 0.75 0.75

K_POINTS
4913
kindly provide your suggestions or corrections for the same. Your help will be 
highly appreciated.
Thanking you, 
Nirav Pandya, 

Ph.D. Student
India


 ___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum