<div dir="ltr"><span style="font-size:12.8px">Hey,</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">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.</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">I can give a sample output;</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">8x8x8 k-points</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">“</span><br style="font-size:12.8px"><span style="font-size:12.8px">! total energy = -15.76266360 Ry</span><br style="font-size:12.8px"><span style="font-size:12.8px"> Harris-Foulkes estimate = -15.76266360 Ry</span><br style="font-size:12.8px"><span style="font-size:12.8px"> est. exchange err (dexx) = 0.00000000 Ry</span><br style="font-size:12.8px"><span style="font-size:12.8px"> - averaged Fock potential = 0.00002736 Ry</span><br style="font-size:12.8px"><span style="font-size:12.8px"> + Fock energy = -0.00001368 Ry</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> EXX self-consistency reached</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Forces acting on atoms (Ry/au):</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000</span><br style="font-size:12.8px"><span style="font-size:12.8px"> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Total force = 0.000000 Total SCF correction = 0.000000</span><br style="font-size:12.8px"><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> entering subroutine stress ...</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> total stress (Ry/bohr**3) (kbar) P= -0.02</span><br style="font-size:12.8px"><span style="font-size:12.8px"> -0.00000012 0.00000000 0.00000000 -0.02 0.00 0.00</span><br style="font-size:12.8px"><span style="font-size:12.8px"> 0.00000000 -0.00000012 0.00000000 0.00 -0.02 0.00</span><br style="font-size:12.8px"><span style="font-size:12.8px"> 0.00000000 0.00000000 -0.00000012 0.00 0.00 -0.02</span><br style="font-size:12.8px"><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Writing output data file silicon.save</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> init_run : 2.09s CPU 2.94s WALL ( 1 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> electrons : 4290.95s CPU 4299.01s WALL ( 2 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> forces : 0.03s CPU 0.04s WALL ( 1 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> stress : 509.33s CPU 510.68s WALL ( 1 calls)</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Called by init_run:</span><br style="font-size:12.8px"><span style="font-size:12.8px"> wfcinit : 1.81s CPU 2.16s WALL ( 1 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> potinit : 0.03s CPU 0.03s WALL ( 1 calls)</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Called by electrons:</span><br style="font-size:12.8px"><span style="font-size:12.8px"> c_bands : 4288.98s CPU 4295.89s WALL ( 9 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> sum_band : 1.34s CPU 1.34s WALL ( 9 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> v_of_rho : 0.14s CPU 0.14s WALL ( 9 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Called by c_bands:</span><br style="font-size:12.8px"><span style="font-size:12.8px"> init_us_2 : 0.09s CPU 0.11s WALL ( 696 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> ccgdiagg : 4287.42s CPU 4294.25s WALL ( 261 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> wfcrot : 3.18s CPU 3.28s WALL ( 174 calls)</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Called by sum_band:</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Called by *cgdiagg:</span><br style="font-size:12.8px"><span style="font-size:12.8px"> h_psi : 4288.38s CPU 4295.25s WALL ( 5063 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> cdiaghg : 0.03s CPU 0.06s WALL ( 174 calls)</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Called by h_psi:</span><br style="font-size:12.8px"><span style="font-size:12.8px"> add_vuspsi : 0.17s CPU 0.16s WALL ( 5063 calls)</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> General routines</span><br style="font-size:12.8px"><span style="font-size:12.8px"> calbec : 1.34s CPU 1.42s WALL ( 10184 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> fft : 0.08s CPU 0.09s WALL ( 106 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> fftw : 8.89s CPU 8.93s WALL ( 16042 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> fftc : 4199.36s CPU 4216.09s WALL ( 5644288 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> fftcw : 1.72s CPU 1.84s WALL ( 3220 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> davcio : 0.00s CPU 0.00s WALL ( 29 calls)</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Parallel routines</span><br style="font-size:12.8px"><span style="font-size:12.8px"> fft_scatter : 2508.18s CPU 2519.17s WALL ( 5663656 calls)</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> EXX routines</span><br style="font-size:12.8px"><span style="font-size:12.8px"> exx_grid : 0.21s CPU 0.21s WALL ( 1 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> exxinit : 15.51s CPU 15.72s WALL ( 2 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> vexx : 4279.04s CPU 4285.76s WALL ( 1088 calls)</span><br style="font-size:12.8px"><span style="font-size:12.8px"> exxenergy : 688.89s CPU 690.23s WALL ( 3 calls)</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> PWSCF : 1h31m CPU 1h32m WALL</span><br style="font-size:12.8px"><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> This run was terminated on: 8:23:10 6Nov2015</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">=-----------------------------</span><span style="font-size:12.8px">------------------------------</span><span style="font-size:12.8px">-------------------=</span><br style="font-size:12.8px"><span style="font-size:12.8px"> JOB DONE.</span><br style="font-size:12.8px"><span style="font-size:12.8px">=-----------------------------</span><span style="font-size:12.8px">------------------------------</span><span style="font-size:12.8px">-------------------=</span><br style="font-size:12.8px"><span style="font-size:12.8px">“</span><br style="font-size:12.8px"><br style="font-size:12.8px"><br style="font-size:12.8px"><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">24x24x24 k-points;</span><br style="font-size:12.8px"><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">“</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> total cpu time spent up to now is 1197.5 secs</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> total energy = -63.05180650 Ry</span><br style="font-size:12.8px"><span style="font-size:12.8px"> Harris-Foulkes estimate = -63.05180650 Ry</span><br style="font-size:12.8px"><span style="font-size:12.8px"> estimated scf accuracy < 0.00000001 Ry</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> iteration # 7 ecut= 160.00 Ry beta=0.70</span><br style="font-size:12.8px"><span style="font-size:12.8px"> CG style diagonalization</span><br style="font-size:12.8px"><span style="font-size:12.8px"> ethr = 3.40E-11, avg # of iterations = 3.1</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> total cpu time spent up to now is 1343.4 secs</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> End of self-consistent calculation</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Number of k-points >= 100: set verbosity='high' to print the bands.</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">------------------------------</span><span style="font-size:12.8px">-------------------------</span><br style="font-size:12.8px"><span style="font-size:12.8px">Primary job terminated normally, but 1 process returned</span><br style="font-size:12.8px"><span style="font-size:12.8px">a non-zero exit code.. Per user-direction, the job has been aborted.</span><br style="font-size:12.8px"><span style="font-size:12.8px">------------------------------</span><span style="font-size:12.8px">-------------------------</span><br style="font-size:12.8px"><span style="font-size:12.8px">------------------------------</span><span style="font-size:12.8px">------------------------------</span><span style="font-size:12.8px">--------------</span><br style="font-size:12.8px"><span style="font-size:12.8px">mpirun detected that one or more processes exited with non-zero status, thus causing</span><br style="font-size:12.8px"><span style="font-size:12.8px">the job to be terminated. The first process to do so was:</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px"> Process name: [[52590,1],6]</span><br style="font-size:12.8px"><span style="font-size:12.8px"> Exit code: 127</span><br style="font-size:12.8px"><span style="font-size:12.8px">------------------------------</span><span style="font-size:12.8px">------------------------------</span><span style="font-size:12.8px">--------------</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">“</span><br style="font-size:12.8px"><br style="font-size:12.8px">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.<br><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">Thanks,</span><br style="font-size:12.8px"><br style="font-size:12.8px"><span style="font-size:12.8px">Phil</span><br><div class="gmail_extra"><br><div class="gmail_quote">On 6 November 2015 at 12:17, Ref Fymz <span dir="ltr"><<a href="mailto:reffymz@gmail.com" target="_blank">reffymz@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div><div class="h5">Dear pw_forum,<div><br></div><div><br></div><div>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?</div><div><br></div><div>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?</div><div><br></div><div>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? </div><div><br></div><div>My input looks like this;</div><div><br></div><div><div> &control</div><div> prefix='silicon',</div><div> pseudo_dir = 'espresso/pseudo/',</div><div> outdir='./tmp'</div><div> tprnfor = .true.</div><div> tstress = .true.</div><div> restart_mode = 'from_scratch'</div><div><br></div><div> /</div><div> &system</div><div> ibrav = 1, celldm(1) =10.327, nat= 8, ntyp= 1,</div><div> ecutwfc = 120, input_dft = 'hse'</div><div> nqx1 = 8, nqx2 = 8, nqx3 = 8</div><div> nbnd = 32</div><div> screening_parameter = 100</div><div> occupations = 'fixed'</div><div> /</div><div> &electrons</div><div> diagonalization='cg'</div><div> conv_thr = 1.0e-9</div><div> /</div><div>ATOMIC_SPECIES</div><div> Si 28.086 Si.pbe-mt_fhi.UPF</div><div><br></div><div>ATOMIC_POSITIONS alat</div><div> Si 0.0 0.0 0.0</div><div> Si 0.5 0.5 0.0</div><div> Si 0.5 0.0 0.5</div><div> Si 0.0 0.5 0.5</div><div> Si 0.25 0.25 0.25</div><div> Si 0.75 0.75 0.25</div><div> Si 0.75 0.25 0.75</div><div> Si 0.25 0.75 0.75</div><div><br></div><div>K_POINTS automatic</div><div>24 24 24 0 0 0</div></div><div><br></div><div><br></div><div><br></div></div></div><span class=""><div><div style="font-size:12.8px">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.</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">"</div><div style="font-size:12.8px"> Primary job terminated normally, but 1 process returned</div><div style="font-size:12.8px">a non-zero exit code.. Per user-direction, the job has been aborted.</div><div style="font-size:12.8px">-------------------------------------------------------</div><div style="font-size:12.8px">--------------------------------------------------------------------------</div><div style="font-size:12.8px">mpirun detected that one or more processes exited with non-zero status, thus causing</div><div style="font-size:12.8px">the job to be terminated. The first process to do so was:</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"> Process name: [[44615,1],12]</div><div style="font-size:12.8px"> Exit code: 127</div><div style="font-size:12.8px">"</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">Thanks again, hope you can shed some light on this for me,</div></div><div><br></div><div><br></div><div><br></div></span><div>Thanks,</div><div><br></div><div><br></div><div>Phil</div></div>
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