[Wien] Fwd: Wien post from pascal.boulet

[Peter Blaha]

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