[Pw_forum] HSE Screening Parameter

Mofrad, Amir Mehdi (MU-Student) amzf5 at mail.missouri.edu
Fri Nov 6 16:49:18 CET 2015


Hi Phil,


I was following your issue and saw that you said you used 48 processors for your scf calculation. Would you please tell me how you did that? In other words, did you just give the prompt in your terminal? What is the command you use? I am finding running (compiling) in parallel so difficult. I would really appreciate it if you would help me out.


Best,


Amir M. Mofrad

University of Missouri


________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Ref Fymz <reffymz at gmail.com>
Sent: Friday, November 6, 2015 7:41 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] HSE Screening Parameter

Hey,

Thanks for your reply. The strange thing is, when I use an 8x8x8 k-point grid, I do actually get all of the forces / energy contributions printed.

I can give a sample output;

8x8x8 k-points

“
!    total energy              =     -15.76266360 Ry
     Harris-Foulkes estimate   =     -15.76266360 Ry
     est. exchange err (dexx)  =       0.00000000 Ry
     - averaged Fock potential =       0.00002736 Ry
     + Fock energy             =      -0.00001368 Ry

     EXX self-consistency reached

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.02
  -0.00000012   0.00000000   0.00000000         -0.02      0.00      0.00
   0.00000000  -0.00000012   0.00000000          0.00     -0.02      0.00
   0.00000000   0.00000000  -0.00000012          0.00      0.00     -0.02


     Writing output data file silicon.save

     init_run     :      2.09s CPU      2.94s WALL (       1 calls)
     electrons    :   4290.95s CPU   4299.01s WALL (       2 calls)
     forces       :      0.03s CPU      0.04s WALL (       1 calls)
     stress       :    509.33s CPU    510.68s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      1.81s CPU      2.16s WALL (       1 calls)
     potinit      :      0.03s CPU      0.03s WALL (       1 calls)

     Called by electrons:
     c_bands      :   4288.98s CPU   4295.89s WALL (       9 calls)
     sum_band     :      1.34s CPU      1.34s WALL (       9 calls)
     v_of_rho     :      0.14s CPU      0.14s WALL (       9 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.09s CPU      0.11s WALL (     696 calls)
     ccgdiagg     :   4287.42s CPU   4294.25s WALL (     261 calls)
     wfcrot       :      3.18s CPU      3.28s WALL (     174 calls)

     Called by sum_band:

     Called by *cgdiagg:
     h_psi        :   4288.38s CPU   4295.25s WALL (    5063 calls)
     cdiaghg      :      0.03s CPU      0.06s WALL (     174 calls)

     Called by h_psi:
     add_vuspsi   :      0.17s CPU      0.16s WALL (    5063 calls)

     General routines
     calbec       :      1.34s CPU      1.42s WALL (   10184 calls)
     fft          :      0.08s CPU      0.09s WALL (     106 calls)
     fftw         :      8.89s CPU      8.93s WALL (   16042 calls)
     fftc         :   4199.36s CPU   4216.09s WALL ( 5644288 calls)
     fftcw        :      1.72s CPU      1.84s WALL (    3220 calls)
     davcio       :      0.00s CPU      0.00s WALL (      29 calls)

     Parallel routines
     fft_scatter  :   2508.18s CPU   2519.17s WALL ( 5663656 calls)

     EXX routines
     exx_grid     :      0.21s CPU      0.21s WALL (       1 calls)
     exxinit      :     15.51s CPU     15.72s WALL (       2 calls)
     vexx         :   4279.04s CPU   4285.76s WALL (    1088 calls)
     exxenergy    :    688.89s CPU    690.23s WALL (       3 calls)

     PWSCF        :     1h31m CPU        1h32m WALL


   This run was terminated on:   8:23:10   6Nov2015

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
“




24x24x24 k-points;


“

     total cpu time spent up to now is     1197.5 secs

     total energy              =     -63.05180650 Ry
     Harris-Foulkes estimate   =     -63.05180650 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=   160.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  3.40E-11,  avg # of iterations =  3.1

     total cpu time spent up to now is     1343.4 secs

     End of self-consistent calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

  Process name: [[52590,1],6]
  Exit code:    127
--------------------------------------------------------------------------

“

So the k-point density seems to mess me up. Is it due to the number of processors I'm using? I'm using 48.


Thanks,

Phil

On 6 November 2015 at 12:17, Ref Fymz <reffymz at gmail.com<mailto:reffymz at gmail.com>> wrote:
Dear pw_forum,


I am trying to use the HSE hybrid functional within quantum espresso, I have an 8 atom cubic silicon cell, and I have converged my k-point grid, q-point grid, and my wavefunction ecut. However, regardless of how much I change my screening parameter (from 0.0 bohr^-1 all the way to 100 bohr^-1), the difference between my lowest unoccupied and highest occupied state remains about 0.61 eV, this points towards a problem. Can anybody point me in the right direction?

Also, when I do an scf run, I'm not getting the pressures / forces printed in the file, despite asking for them, is this due to the density of my k-point and q-point grid?

The only other thing I can think it could be from is the ecutvcut / x_gamma_extrapolation / exxdiv_treatment. Has anybody else used QE for silicon successfully?

My input looks like this;

 &control
    prefix='silicon',
    pseudo_dir = 'espresso/pseudo/',
    outdir='./tmp'
    tprnfor = .true.
    tstress = .true.
    restart_mode = 'from_scratch'

 /
 &system
    ibrav = 1, celldm(1) =10.327, nat= 8, ntyp= 1,
    ecutwfc = 120, input_dft = 'hse'
    nqx1 = 8, nqx2 = 8, nqx3 = 8
    nbnd = 32
    screening_parameter = 100
    occupations = 'fixed'
 /
 &electrons
    diagonalization='cg'
    conv_thr = 1.0e-9
 /
ATOMIC_SPECIES
 Si 28.086 Si.pbe-mt_fhi.UPF

ATOMIC_POSITIONS alat
 Si 0.0   0.0  0.0
 Si 0.5   0.5  0.0
 Si 0.5   0.0  0.5
 Si 0.0   0.5  0.5
 Si 0.25 0.25 0.25
 Si 0.75 0.75 0.25
 Si 0.75 0.25 0.75
 Si 0.25 0.75 0.75

K_POINTS automatic
24 24 24 0 0 0



I would also like to add that when I add a F-D smearing temperature, my output still only gives me the total energy (it seems to abort before printing the breakdown of TS / XC / hartree / one electron / etc). Is this also because of my dense kpoint grid? My output has this line a the end.

"
 Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

  Process name: [[44615,1],12]
  Exit code:    127
"

Thanks again, hope you can shed some light on this for me,



Thanks,


Phil


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