<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto">Which version of QE are you using? SB<br><br><div id="AppleMailSignature"><div><span style="background-color: rgba(255, 255, 255, 0);">___</span></div><div><span style="background-color: rgba(255, 255, 255, 0);">Stefano Baroni, Trieste -- <a href="http://stefano.baroni.me">http://stefano.baroni.me</a></span></div></div><div><br>On 15 Aug 2018, at 04:43, Tan Hengxin <<a href="mailto:tanhx90@gmail.com">tanhx90@gmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div><div dir="ltr"><div class="gmail_default" style="font-size:small">Dear Users,</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">I am doing HSE calculations on wurtzite ZnO for the <b>band structure</b>.</div><div class="gmail_default" style="font-size:small">However, the run converges slowly:</div><div class="gmail_default" style="font-size:small">I use a 6*6*4 k-mesh. The cutoff energy is 60 Ry. Norm-conversing pseudopotentials are used, and there are 12 and 6 valence electrons for Zn and O respectively.</div><div><div class="gmail_default" style="font-size:small"><span style="line-height:1.5">The job was run with 2 nodes (48 processors) with npool = 2. </span>The run takes 45 hours.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Is this seems normal? Or what would be done to reduce the run time? Are there any tricks that need to be paid special attention to ZnO? </div><div class="gmail_default" style="font-size:small">Thanks for your help.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">The input parameters and the tail of the output are copied below.</div></div><div class="gmail_default" style="font-size:small"><b>input:</b></div><div><div class="gmail_default">&CONTROL</div><div class="gmail_default"> calculation = 'scf',</div><div class="gmail_default"> prefix = 'ZnO',</div><div class="gmail_default"> pseudo_dir = './',</div><div class="gmail_default"> verbosity = 'high',</div><div class="gmail_default"> wf_collect = .true.</div><div class="gmail_default"> etot_conv_thr = 1.0D-6,</div><div class="gmail_default"> forc_conv_thr = 1.0D-4,</div><div class="gmail_default"> restart_mode = 'from_scratch',</div><div class="gmail_default"> outdir = './temp_out',</div><div class="gmail_default">/</div><div class="gmail_default">&SYSTEM</div><div class="gmail_default"> ibrav = 0,</div><div class="gmail_default"> nat = 4,</div><div class="gmail_default"> ntyp = 2,</div><div class="gmail_default"> ecutwfc = 60,</div><div class="gmail_default"> nbnd = 36,</div><div class="gmail_default"> input_dft = 'hse',</div><div class="gmail_default"> exx_fraction = 0.25,</div><div class="gmail_default"> nqx1 = 6, nqx2 = 6, nqx3 = 6,</div><div class="gmail_default">/</div><div class="gmail_default">&ELECTRONS</div><div class="gmail_default"> mixing_mode = 'plain',</div><div class="gmail_default"> mixing_beta = 0.7,</div><div class="gmail_default"> conv_thr = 1.D-8,</div><div class="gmail_default">/</div><div class="gmail_default"><br></div><div class="gmail_default">ATOMIC_SPECIES</div><div class="gmail_default"> Zn 65.38 Zn_fan_nc_pbe_srl.upf</div><div class="gmail_default"> O 15.999 O_web_nc_pbe.upf</div><div class="gmail_default"><br></div><div class="gmail_default">CELL_PARAMETERS (angstrom)</div><div class="gmail_default"> 3.249 0.000 0.000</div><div class="gmail_default"> -1.625 2.814 0.000</div><div class="gmail_default"> 0.000 0.000 5.205</div><div class="gmail_default"><br></div><div class="gmail_default">ATOMIC_POSITIONS (crystal)</div><div class="gmail_default">Zn 0.333333343 0.666666687 0.000000000</div><div class="gmail_default">Zn 0.666666627 0.333333313 0.500000000</div><div class="gmail_default">O 0.333333343 0.666666687 0.382600009</div><div class="gmail_default">O 0.666666627 0.333333313 0.882600009</div><div class="gmail_default"><br></div><div class="gmail_default">K_POINTS {crystal}</div><div class="gmail_default">216</div><div class="gmail_default"> (<i>The 216 k points with weights (from 6*6*6 k-mesh)</i>)</div><div class="gmail_default" style="font-size:small"></div><div class="gmail_default" style="font-size:small"><b>output:</b></div><div class="gmail_default" style="font-size:small">......</div><div class="gmail_default"><br></div><div class="gmail_default">! total energy = -269.06624688 Ry</div><div class="gmail_default"> Harris-Foulkes estimate = -277.03747208 Ry</div><div class="gmail_default"> estimated scf accuracy < 3.7E-09 Ry</div><div class="gmail_default"><br></div><div class="gmail_default"> convergence has been achieved in 1 iterations</div><div class="gmail_default"><br></div><div class="gmail_default">! total energy = -269.06624688 Ry</div><div class="gmail_default"> Harris-Foulkes estimate = -269.06624688 Ry</div><div class="gmail_default"> est. exchange err (dexx) = 0.00000000 Ry</div><div class="gmail_default"> - averaged Fock potential = 15.94246020 Ry</div><div class="gmail_default"> + Fock energy = -7.97123500 Ry</div><div class="gmail_default"><br></div><div class="gmail_default"> EXX self-consistency reached</div><div class="gmail_default"><br></div><div class="gmail_default"> Writing output data file ZnO.save</div><div class="gmail_default"><br></div><div class="gmail_default"> init_run : 1.05s CPU 1.15s WALL ( 1 calls)</div><div class="gmail_default"> electrons : 150333.27s CPU 152710.02s WALL ( 5 calls)</div><div class="gmail_default"><br></div><div class="gmail_default"> Called by init_run:</div><div class="gmail_default"> wfcinit : 1.01s CPU 1.11s WALL ( 1 calls)</div><div class="gmail_default"> wfcinit:atom : 0.00s CPU 0.00s WALL ( 108 calls)</div><div class="gmail_default"> wfcinit:wfcr : 1.00s CPU 1.03s WALL ( 108 calls)</div><div class="gmail_default"> potinit : 0.01s CPU 0.02s WALL ( 1 calls)</div><div class="gmail_default"><br></div><div class="gmail_default"> Called by electrons:</div><div class="gmail_default"> c_bands : 150323.40s CPU 152695.15s WALL ( 25 calls)</div><div class="gmail_default"> sum_band : 7.77s CPU 8.01s WALL ( 25 calls)</div><div class="gmail_default"> v_of_rho : 0.12s CPU 0.13s WALL ( 27 calls)</div><div class="gmail_default"> v_h : 0.00s CPU 0.00s WALL ( 27 calls)</div><div class="gmail_default"> v_xc : 0.12s CPU 0.12s WALL ( 27 calls)</div><div class="gmail_default"> mix_rho : 0.01s CPU 0.01s WALL ( 25 calls)</div><div class="gmail_default"><br></div><div class="gmail_default"> Called by c_bands:</div><div class="gmail_default"> init_us_2 : 0.21s CPU 0.24s WALL ( 6480 calls)</div><div class="gmail_default"> cegterg : 149815.07s CPU 152046.20s WALL ( 2700 calls)</div><div class="gmail_default"><br></div><div class="gmail_default"> Called by sum_band:</div><div class="gmail_default"><br></div><div class="gmail_default"> Called by *egterg:</div><div class="gmail_default"> h_psi : 149780.99s CPU 152011.56s WALL ( 9389 calls)</div><div class="gmail_default"> g_psi : 0.08s CPU 0.13s WALL ( 6581 calls)</div><div class="gmail_default"> cdiaghg : 29.34s CPU 29.97s WALL ( 8849 calls)</div><div class="gmail_default"> cegterg:over : 1.80s CPU 1.79s WALL ( 6581 calls)</div><div class="gmail_default"> cegterg:upda : 1.33s CPU 1.31s WALL ( 6581 calls)</div><div class="gmail_default"> cegterg:last : 0.86s CPU 0.84s WALL ( 2808 calls)</div><div class="gmail_default"> cdiaghg:chol : 1.34s CPU 1.48s WALL ( 8849 calls)</div><div class="gmail_default"> cdiaghg:inve : 0.96s CPU 0.98s WALL ( 8849 calls)</div><div class="gmail_default"> cdiaghg:para : 1.74s CPU 1.89s WALL ( 17698 calls)</div><div class="gmail_default"><br></div><div class="gmail_default"> Called by h_psi:</div><div class="gmail_default"> h_psi:pot : 39.93s CPU 40.82s WALL ( 9389 calls)</div><div class="gmail_default"> h_psi:calbec : 1.34s CPU 1.29s WALL ( 9389 calls)</div><div class="gmail_default"> vloc_psi : 38.33s CPU 39.21s WALL ( 9389 calls)</div><div class="gmail_default"> add_vuspsi : 0.23s CPU 0.28s WALL ( 9389 calls)</div><div class="gmail_default"><br></div><div class="gmail_default"> General routines</div><div class="gmail_default"> calbec : 30.41s CPU 30.38s WALL ( 10361 calls)</div><div class="gmail_default"> fft : 0.08s CPU 0.09s WALL ( 289 calls)</div><div class="gmail_default"> fftw : 44.34s CPU 44.67s WALL ( 579174 calls)</div><div class="gmail_default"> fftc : 136683.94s CPU 138542.75s WALL (******** calls)</div><div class="gmail_default"> fftcw : 26.63s CPU 26.25s WALL ( 339050 calls)</div><div class="gmail_default"><br></div><div class="gmail_default"> Parallel routines</div><div class="gmail_default"> fft_scatter : 82451.93s CPU 77795.40s WALL (******** calls)</div><div class="gmail_default"><br></div><div class="gmail_default"> EXX routines</div><div class="gmail_default"> exx_grid : 0.10s CPU 0.10s WALL ( 1 calls)</div><div class="gmail_default"> exxinit : 38.19s CPU 176.06s WALL ( 5 calls)</div><div class="gmail_default"> vexx : 149740.98s CPU 151970.61s WALL ( 5822 calls)</div><div class="gmail_default"> exxenergy : 8652.21s CPU 8774.70s WALL ( 9 calls)</div><div class="gmail_default"><br></div><div class="gmail_default"> PWSCF : 1d 20h10m CPU 1d 20h56m WALL</div><div class="gmail_default"><br></div><div class="gmail_default"><br></div><div class="gmail_default"> This run was terminated on: 9:57:17 10Jul2017</div><div class="gmail_default"><br></div><div class="gmail_default">=------------------------------------------------------------------------------=</div><div class="gmail_default"> JOB DONE.</div><div class="gmail_default">=------------------------------------------------------------------------------=</div></div><div class="gmail_default"><br></div><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><pre style="color:rgb(0,0,0);line-height:16.8px;word-wrap:break-word">Tan<div class="gmail_default" style="font-size:small;display:inline">,</div> Hengxin
Department of physics, THU.
Beijing 100084, China
Office: B403,New Science Building
E-mail:<a href="mailto:E-mail%3Athx13@mails.tsinghua.edu.cn" target="_blank">t</a><a href="mailto:anhx90@gmail.com" target="_blank">anhx90@gmail.com</a></pre></div></div></div></div></div></div></div></div></div>
</div></blockquote><blockquote type="cite"><div><span>_______________________________________________</span><br><span>users mailing list</span><br><span><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a></span><br><span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></span></div></blockquote></body></html>