<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>