Re: [Pw_forum] error in the Fermi Surface plot

[nirav msc]

Dear ouyang,
First of all, I am not expert regarding the same query, other can throw more 
light on it. 

I think the following link of Pw_forum may be helpful regarding the same query. 

http://qe-forge.org/pipermail/pw_forum/2013-February/100965.html
 Thanking you, 

N. Y. Pandya


  From: oyxf328 
 To: "pw_forum@pwscf.org"  
 Sent: Tuesday, 26 April 2016 1:51 PM
 Subject: [Pw_forum] error in the Fermi Surface plot
   

Dear all
  During the fermi surface plot of the PP/example02, in the last step of  
bands_FS.x , I found a  problem as follows, could you give some hints ?
        There are no errors in the previous three steps. 
          First, I do a scf calculation using the pw.x  
ni.scf_SP.out, the input file ni.scf_SP.in is as follows:    
calculation='scf'    restart_mode='from_scratch',    prefix='ni',    pseudo_dir 
= '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/'    outdir= 
'./tempdir/' /     ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,    ecutwfc = 
24.0, ecutrho = 288.0,    occupations='smearing',    
smearing='methfessel-paxton',    degauss=0.02    nspin=2,    
starting_magnetization(1)=0.8 /     conv_thr = 1.0e-10    mixing_beta 
= 0.7 /ATOMIC_SPECIES Ni 58.69 Ni.pz-nd-rrkjus.UPFATOMIC_POSITIONS Ni 0.0 0.0 
0.0K_POINTS {automatic} 8 8 8 0 0 0
The second step is generate the kpoints using the shell：#Sysname='ni'nabc=' 16 
16 16 'n_start=3n_last=6#E_Fermi=`grep Fermi ni.scf_SP.out | cut -c 
26-36`a1=`grep 'b(1)' ni.scf_SP.out | cut -c 24-54`a2=`grep 'b(2)' 
ni.scf_SP.out | cut -c 24-54`a3=`grep 'b(3)' ni.scf_SP.out | cut -c 24-54`
cat > kvecs_FS.in <

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

[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
> 
> 
> ___
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> 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



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[Pw_forum] Fw: Query during Fermi surface calculation

[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 <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


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[Pw_forum] Query during Fermi surface calculation

[nirav msc]

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
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[Pw_forum] Query during VC-relax calculation

[nirav msc]

Dear QE users and Developers,
I am finding the problem during the vc-relax calculation of my material. 
vc-relax calculation is going to hang after generating total energy for few 
number of iterations and then after no further progress is observed in output 
file of the calculation; while the output of "top" command shows the running of 
all the 4 processors (means no termination of the given job). 

I did not get any error during the given job.  I am using 5.0.2 version of 
espresso and I am running my calculation by using below command
mpirun -np 4 pw.x -in FeNi.vcr.in> FeNi.vcr.out
Anyone kindly suggest the solution or suggestions for the same? Your help will 
be highly appreciated.

For your reference input file is given below.


    calculation = 'vc-relax'
    restart_mode = 'from_scratch' ,    prefix='FeNi',
    outdir='/tmp/' ,
    pseudo_dir = '/usr/share/espresso/pseudo/',
    disk_io = 'default' ,
    verbosity = 'default' ,
    nstep=300
    etot_conv_thr=1.0E-5
    forc_conv_thr=1.0D-4
    iprint = 10
    tstress = .true. ,
    tprnfor = .true. ,
    max_seconds=12
    dt=20
 /
 
   ibrav=0, nat=2, ntyp= 2,
    ecutwfc= 50, ecutrho=500
    occupations='smearing', smearing='m-v', degauss=0.01,
    nspin =2
    starting_magnetization(1)=0.1, starting_magnetization(2)=0.1
    lda_plus_u=.false.
 /
 
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.1
    conv_thr =  1.0d-5
    electron_maxstep=200
 /

/

cell_dynamics='damp-w'
press=0
wmass=0.0070
/
CELL_PARAMETERS Hexagonal
13.000 0. 0.
0. 13.000 0.
0. 0. 18.382
ATOMIC_SPECIES
Fe  1  Fe.pbe-nd-rrkjus.UPF
Ni  1  Ni.pbe-nd-rrkjus.UPF 
ATOMIC_POSITIONS alat
Fe 0.0 0.0 0.0  
Ni 0.5 0.5 0.5
K_POINTS automatic
4 4 4 1 1 1 

Thanks 

 
Nirav Pandya, 

Ph.D. student
India
   
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[Pw_forum] Error in q2r.x during phonon calculation

[nirav msc]

Dear QE Users and Developers,
I am using Quantum espresso version 5.0.2. While performing phonon 
calculations, my run got interrupted leaving dyn3 calculations midway, i 
resumed my calculations to finish dyn3 computations.
while continuing phonon calculations with q2r.x I got the following error.
"At line 272 of file io_dyn_mat_old.f90 (unit = 1, file = 'Fe3Ni.dyn3')
  Fortran run time error: Bad real number in item 1 of list input"  My input 
ph.in file as follow. 

Phonons of Fe3Ni   tr2_ph=1.0d-12  prefix="Fe3Ni"  recover=.true.,  
ldisp=.true.,  nq1=2, nq2=2, nq3=2  amass(1)=55.845,  amass(2)=58.6934,  
outdir='/tmp/',  fildyn='Fe3Ni.dyn',
At the end of my phonon calculation I have got the very strange "dyn.3" file in 
which during diagonalizing the dynamical matrix 
for q = (0.0 -1.0 0.0), it gives the values as follow.
omega(1) = -2974966.704994 [THz]=  [cm-1]
omega(2) = -2974966.704994 [THz]=  [cm-1]

i.e. code is not able to print the frequency in cm-1 due to extremely large 
value. 

kindly suggest, where I am going to wrong, Whether it is due to restart of the 
Phonon calculations or due to wrong input or due to the structure related 
problem?
Thanks in advance
Your help will be highly appriciated for the same.

Nirav PandyaPh.D. studentGujarat Univesity,India
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