[Pw_forum] HSE Screening Parameter

Ilya Ryabinkin igryabinkin at gmail.com
Fri Nov 6 15:02:01 CET 2015


Have you tried as recommended by your output file to activate option
'verbosity = high'?

I.
On Nov 6, 2015 8:41 AM, "Ref Fymz" <reffymz at gmail.com> wrote:

> 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> 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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