[Pw_forum] HSE Screening Parameter
Ref Fymz
reffymz at gmail.com
Fri Nov 6 14:41:06 CET 2015
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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