This is usually not true, except when EMAX is set to 100 Ry or so.
We use for lapwso as basisset the lapw1 eigenstates, thus the dimension
of the lapwso eigenvalue problem is only 2 * NE, where NE is typically
(depending on EMAX) 20-30% of NMAT of lapw1.
Am 11.06.2023 um 16:33 schrieb Yundi Quan via Wien:
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.
On Sunday, June 11, 2023, Peter Blaha <peter.bl...@tuwien.ac.at
<mailto:peter.bl...@tuwien.ac.at>> wrote:
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.
With EMAX=5.0 the speed of lapw1 and lapwso is usually similar.
With larger emax lapwso may take much more time.
Am 11.06.2023 um 12:36 schrieb pluto via Wien:
Dear All,
When calculating bands for a large slab I have following sequence:
Sun May 14 12:33:03 PM CEST 2023> (x) lapw1 -band -up -p
Sun May 14 02:25:26 PM CEST 2023> (x) lapw1 -band -dn -p
Sun May 14 04:17:22 PM CEST 2023> (x) lapwso -up -p
Mon May 15 01:30:05 AM CEST 2023> (x) qtl -up -p -band -so
Mon May 15 01:30:05 AM CEST 2023> (x) lapw2 -p -fermi -so -up
Mon May 15 01:51:51 AM CEST 2023> (x) qtl -dn -p -band -so
Mon May 15 01:51:51 AM CEST 2023> (x) lapw2 -p -fermi -so -dn
As you can see lapwso takes much longer than lapw1 (approx. 9h
vs 2h). Is this normal for band calculations?
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):
Tasks: 505 total, 2 running, 503 sleeping, 0 stopped, 0 zombie
%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
MiB Mem : 128047.1 total, 1845.8 free, 16809.0 used, 111158.6
buff/cache
MiB Swap: 32088.0 total, 31471.5 free, 616.5 used. 111238.1
avail Mem
PID USER PR NI VIRT RES SHR S %CPU
%MEM TIME+ COMMAND
1336417 lplucin 20 0 6417856 4.8g 15840 R 199.3 3.8
1294:13 lapwso
1336392 lplucin 20 0 2848204 2.3g 15880 S 146.8 1.9
1295:30 lapwso
1336391 lplucin 20 0 2848188 2.4g 15916 S 130.6 1.9
1304:23 lapwso
1336396 lplucin 20 0 2848060 2.3g 15816 S 99.7 1.9
1288:06 lapwso
.machines file:
omp_global:8
omp_lapw1:2
omp_lapw2:2
omp_lapwso:2
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
Best,
Lukasz
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