The matrix that lapw1 -up solves is the spin up part of the Hamiltonian and it should be much smaller than the matrix that lapwso solves.<br><br>On Sunday, June 11, 2023, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The speed of lapwso depends on EMAX in case.in1, which limits the number of eigenvalues calculated in lapw1 and used as basis for lapwso.<br>
<br>
With EMAX=5.0 the speed of lapw1 and lapwso is usually similar.<br>
With larger emax lapwso may take much more time.<br>
<br>
Am 11.06.2023 um 12:36 schrieb pluto via Wien:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear All,<br>
<br>
When calculating bands for a large slab I have following sequence:<br>
<br>
Sun May 14 12:33:03 PM CEST 2023> (x) lapw1 -band -up -p<br>
Sun May 14 02:25:26 PM CEST 2023> (x) lapw1 -band -dn -p<br>
Sun May 14 04:17:22 PM CEST 2023> (x) lapwso -up -p<br>
Mon May 15 01:30:05 AM CEST 2023> (x) qtl -up -p -band -so<br>
Mon May 15 01:30:05 AM CEST 2023> (x) lapw2 -p -fermi -so -up<br>
Mon May 15 01:51:51 AM CEST 2023> (x) qtl -dn -p -band -so<br>
Mon May 15 01:51:51 AM CEST 2023> (x) lapw2 -p -fermi -so -dn<br>
<br>
As you can see lapwso takes much longer than lapw1 (approx. 9h vs 2h). Is this normal for band calculations?<br>
<br>
I have 128 GB of RAM in this computer, so this is not a RAM issue. Here is what top shows for the lapwso calculation (I have 4 parallel localhost processes in .machines, OMP=2 and no mpi):<br>
<br>
Tasks: 505 total, 2 running, 503 sleeping, 0 stopped, 0 zombie<br>
%Cpu(s): 24.0 us, 0.2 sy, 0.0 ni, 75.7 id, 0.0 wa, 0.1 hi, 0.0 si, 0.0 st<br>
MiB Mem : 128047.1 total, 1845.8 free, 16809.0 used, 111158.6 buff/cache<br>
MiB Swap: 32088.0 total, 31471.5 free, 616.5 used. 111238.1 avail Mem<br>
<br>
PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND<br>
1336417 lplucin 20 0 6417856 4.8g 15840 R 199.3 3.8 1294:13 lapwso<br>
1336392 lplucin 20 0 2848204 2.3g 15880 S 146.8 1.9 1295:30 lapwso<br>
1336391 lplucin 20 0 2848188 2.4g 15916 S 130.6 1.9 1304:23 lapwso<br>
1336396 lplucin 20 0 2848060 2.3g 15816 S 99.7 1.9 1288:06 lapwso<br>
<br>
.machines file:<br>
<br>
omp_global:8<br>
omp_lapw1:2<br>
omp_lapw2:2<br>
omp_lapwso:2<br>
1:localhost<br>
1:localhost<br>
1:localhost<br>
1:localhost<br>
granularity:1<br>
<br>
Best,<br>
Lukasz<br>
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</blockquote>
<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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