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<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">Dear Wien2k developers,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">I am trying to include the Hubbard U term with SCAN using wien2k 21.1 in k parallel mode, but having some trouble. </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">For a quick testing with tio2 rutile, I used 2 nodes (4 processors each) with rkmax=8 (and all other default values) for pbe and SCAN. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">init_lapw -b -rkmax 8</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">With case.inm_tau file and using SCAN, I got the converged result in 13 or so cycles:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">….<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> lapw2 -up -p -tau (16:18:40) running LAPW2 in parallel mode<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n011 15.805u 1.448s 4.38 393.10% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n017 18.147u 1.658s 5.06 390.79% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> Summary of lapw2para:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n011 user=15.805 wallclock=655.9<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n017 user=18.147 wallclock=694.39<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">0.275u 0.428s 0:07.29 9.4% 0+0k 0+184io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> lapw2 -dn -p -tau (16:18:48) running LAPW2 in parallel mode<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n011 16.116u 1.500s 4.48 392.69% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n017 17.046u 1.437s 4.77 387.40% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> Summary of lapw2para:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n011 user=16.116 wallclock=661.49<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n017 user=17.046 wallclock=673.6<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">0.288u 0.449s 0:07.02 10.2% 0+0k 0+176io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> lcore -up -tau (16:18:55) 0.017u 0.019s 0:00.05 40.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> lcore -dn -tau (16:18:55) 0.019u 0.017s 0:00.04 50.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> mixer (16:18:55) 0.552u 0.057s 0:00.26 230.7% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> mixer_tau (16:18:55) 0.181u 0.029s 0:00.12 166.6% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:ENERGY convergence: 1 0.0001 .0000140150000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:CHARGE convergence: 1 0.001 -.0009970<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> stop<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">Then, I prepared for the orbital potential for Ti 3d.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> 1 1 0 nmod, natorb, ipr</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">PRATT 1.0 BROYD/PRATT, mixing</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> 1 1 2 iatom nlorb, lorb</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> 1 nsic 0..AMF, 1..SIC, 2..HFM</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> 0.18 0.00 U J (Ry) Note: you can also use U_eff = U-J and J=0</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">For the density matrix calculation,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">-12. Emin cutoff energy</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">1 number of atoms for which density matrix is calculated</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">1 1 2 index of 1st atom, number of L's, L1</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">0 0 r-index, (l,s)index </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">Then, I ran “runsp_lapw -p -orb -ec 0.0001 -cc 0.001”. However for SCAN+U, the calculation would go on and on without “converging” because that the convergence criteria were
not apparently checked. See below (after 11 cycle).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">….</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> lapw2 -up -p -tau -orb (16:31:22) running LAPW2 in parallel mode<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n011 15.741u 1.449s 4.37 393.27% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n017 17.146u 1.523s 4.78 390.48% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> Summary of lapw2para:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n011 user=15.741 wallclock=655.47<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n017 user=17.146 wallclock=677.28<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">0.311u 0.433s 0:07.13 10.3% 0+0k 0+176io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> lapw2 -dn -p -tau -orb (16:31:30) running LAPW2 in parallel mode<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n011 15.968u 1.471s 4.42 394.55% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n017 17.381u 1.518s 4.83 390.56% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> Summary of lapw2para:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n011 user=15.968 wallclock=659.75<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> n017 user=17.381 wallclock=680.36<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">0.293u 0.444s 0:07.20 10.1% 0+0k 0+176io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> lcore -up -tau (16:31:37) 0.020u 0.017s 0:00.04 75.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> lcore -dn -tau (16:31:37) 0.022u 0.015s 0:00.04 75.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> mixer -orb (16:31:37) 0.507u 0.056s 0:00.24 229.1% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> mixer_tau (16:31:38) 0.166u 0.030s 0:00.12 158.3% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:ENERGY convergence: 0 0.0001 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:CHARGE convergence: 0 0.001 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">> stop due to .stop file<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">When I tried to grep :ENE from case.scf, it says “Binary file tio2r_scanU.scf matches”. Indeed the file contained binary characters in the results from density matrix calculation.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> Occ Shift Amp then Phase<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:DDM</span><span style="font-size:11.0pt;color:red;mso-ligatures:none">^@^@</span><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">1001: 0.1689 0.00 ( 0.000,
0.00) ( 0.707, 0.00) ( 0.000, 0.00) ( 0.707, 0.00) ( 0.000, 0.00) <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:DDM</span><span style="font-size:11.0pt;color:red;mso-ligatures:none">^@^@</span><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">2001: 0.1530 0.00 ( 0.602,
0.00) ( 0.000, 0.00) ( 0.525, 0.00) ( 0.000, 0.00) ( 0.602, 0.00) <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:DDM</span><span style="font-size:11.0pt;color:red;mso-ligatures:none">^@^@</span><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">3001: 0.0818 0.00 ( 0.707,
0.00) ( 0.000, 0.00) ( 0.000, 0.00) ( 0.000, 0.00) ( 0.707, 0.00) <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:DDM</span><span style="font-size:11.0pt;color:red;mso-ligatures:none">^@^@</span><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">4001: 0.0779 0.00 ( 0.000,
0.00) ( 0.707, 0.00) ( 0.000, 0.00) ( 0.707, 0.00) ( 0.000, 0.00) <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:DDM</span><span style="font-size:11.0pt;color:red;mso-ligatures:none">^@^@</span><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">5001: 0.0634 0.00 ( 0.371,
0.00) ( 0.000, 0.00) ( 0.851, 0.00) ( 0.000, 0.00) ( 0.371, 0.00) <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">I suppose that this error might have prevented wien2k to check the energy convergence even though the energy was converging. Here are the last three entries from the scf file.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:ENE : ********** TOTAL ENERGY IN Ry = -4019.61399468<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:ENE : ********** TOTAL ENERGY IN Ry = -4019.61396665</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">:ENE : ********** TOTAL ENERGY IN Ry = -4019.61398204<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">I didn’t have such problem when I ran it in a single mode using SCAN (runsp_lapw -orb). For pbe, it worked well whether -orb was run in either a single or k parallel mode (runsp_lapw
-p -orb). Thank you for your attention and help on this in advance.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">Sincerely,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">Ken<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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