Your mail is too big. Here an excerpt and some reply:
How did you modify optimize.job ? What is your run_lapw line ?
Probably here is the error. You said:
I calculated the stress tensor (-pres 0.1) ...
-pres 0.1 is not a valid option for run_lapw. It should be -str 0.1
Did you read the comments in UG or the update section on the web about
the stress tensor ?
It works "similar" to the forces (-fc 1). Only when the partial pressure
is converged, the additional terms in lapw2 are calculated , giving the
total tensor. The partial tensor is "meaningless", i.e. don't worry
about its values.
Remember: The additional term in lapw2 will take quite some cpu time.
If you see ***INFO in the :ENE line, you should also grep for :INFO.
Most likely not crucual.
PS: I saw that you have just 5 neq atoms in the cell. Such cells I run
usually on a simple PC and even there it does NOT need 5 minutes. What
is your :RKM ? For a small matrix size using 64 cores in mpi (I hope you
compiled with ELPA) it may be slower than sequential or mpi with less
cores. Remember: More cores does not necessarily mean that it runs
faster - in fact it can also run MUCH SLOWER !
-----------------------------------------------
Thank you Peter and Mark for your responses.
I have checked the structure, it looks ok and the ‘a’ parameter (cubic)
in the struct file seems to agree with the experimental one (19.5 Bohr
versus 19.6), but when I calculated the stress tensor (-pres 0.1) at the
end of the first SCF I got -26474. GPa. Strange such a large value…
The initial SCF went fine, but I have not tried for other volumes.
As you suggested, I have run again the sequence:
x dstart
optimize.job
but I get the same result.
---
To be complete, I split the 128-cores node (1 node=2 processors, 64
cores each) into two for k-points parallelization; I get 2 files:
case.klist_1 and case.klist_2. Here is the .machines content:
# OMP parallelization
omp_global:1
#omp_lapw1:1
#omp_lapw2:1
#omp_lapwso:1
#omp_dstart:1
#omp_sumpara:1
#omp_nlvdw:1
# k-point parallelization for lapw1/2 hf lapwso qtl irrep nmr optic
1:irene4046:64
1:irene4046:64
# MPI parallelization for dstart lapw0 nlvdw
dstart: irene4046:6
lapw0: irene4046:6
nlvdw: irene4046:6
granularity:1
extrafine:1
-----
Result for :NEC01:
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 760.00000 759.93461
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 760.00000 759.93464
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 760.00000 759.93542
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 760.00000 759.93483
For :ENE:
:ENE : *INFO***** TOTAL ENERGY IN Ry = -100251.28453414
:ENE : *INFO***** TOTAL ENERGY IN Ry = -100251.20603572
:ENE : *INFO***** TOTAL ENERGY IN Ry = -100249.25329142
:ENE : *INFO***** TOTAL ENERGY IN Ry = -100252.25418212
Nothing for :WAR
For the output of mixing, case.outputm:
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 760.00000 759.93483
:OTO : INTERSTITIAL CHARGE = 71.485237
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 760.00000 761.00379958
:MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.00100
:CTO : INTERSTITIAL CHARGE = 70.478002
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 760.00000 760.00000000
:ENE : *INFO***** TOTAL ENERGY IN Ry = -100252.25418212
:STRESS_GPa001: 246361.85088 0.00000 0.00000 partial
:STRESS_GPa002: 0.00000 246361.85088 0.00000 partial
:STRESS_GPa003: 0.00000 0.00000 246361.85088 partial
:PRESSURE: 246361.85088 GPa partial
:FOR001: 1.ATOM 0.000 0.000 0.000
0.000 partial forces
:FOR002: 2.ATOM 3.326 0.000 0.000
-3.326 partial forces
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
