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<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Hi Phil, <br>
</p>
<p><br>
</p>
<p>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.
<br>
</p>
<p><br>
</p>
<p>Best,<br>
</p>
<p><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" style="font-size:12pt; color:#000000; background-color:#FFFFFF; font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Amir M. Mofrad<span> </span><span></span><br>
</p>
<p>University of Missouri<br>
</p>
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</div>
<br>
<br>
<div style="color: rgb(0, 0, 0);">
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of Ref Fymz <reffymz@gmail.com><br>
<b>Sent:</b> Friday, November 6, 2015 7:41 AM<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> Re: [Pw_forum] HSE Screening Parameter</font>
<div> </div>
</div>
<div>
<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>
</div>
<br>
</div>
</blockquote>
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