[Pw_forum] Fw: Query during Fermi surface calculation

[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 <nirav_physics85 at 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_physics85 at yahoo.com>
> To: PWSCF Forum <pw_forum at 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:
> 
> &control
>     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/'
>  /
>  &system
>     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
>  /
>  &electrons
>     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
> 
> 
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-- 

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.cantele at 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