[Pw_forum] geometry optimizaion-how to make it faster
Sen
asen at iitk.ac.in
Mon Apr 23 15:03:36 CEST 2007
Dear all,
As I am trying to get the optimized geometry of an 192-atom
system,my parallel-run gets slower as the total force reads the
following:
Total force = 194.872598 Total SCF correction = 0.008989
Total force = 186.362843 Total SCF correction = 0.007976
Total force = 184.690859 Total SCF correction = 0.004865
Total force = 179.229678 Total SCF correction = 0.005298
Total force = 173.830737 Total SCF correction = 0.005438
Though the run still continues, I fear, it would take months to reach
something like "End of BFGS Geometry Optimization". I am using the
following input (briefly given):
&CONTROL
calculation = "relax",
restart_mode = 'from_scratch',
prefix = "nanomol",
pseudo_dir = "/work1/asen/pwscf/newwork1/pseudo",
outdir = "/work1/asen/tmp",
/
&SYSTEM
ibrav = 6,
celldm(1) = 22.0,
celldm(3) = 3.8,
nat = 192,
ntyp = 4,
ecutwfc = 25.0,
ecutrho = 200.0,
occupations='smearing',
smearing='Gaussian broadening',
degauss=0.01,
/
&ELECTRONS
diagonalization='cg',
conv_thr = 1.0e-6,
mixing_beta = 0.1,
/
&IONS
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
--------
Au 18.601360 16.000000 0.000000
Au 18.601360 16.000000 54.570496
---------------
--------------
Au 15.451947 13.457026 81.183342
-----------
Au 17.718653 14.047231 80.089668
-------------
--------------
S 15.998219 14.326591 31.279226
C 16.001303 16.565260 33.968327
H 17.675220 17.770269 33.820061
H 14.330640 17.774763 33.819920
---------------
The atomic positions are okay, however, the individual atom forcee are
coming like this:
atom 1 type 1 force = 8.78530224 1.13988509 -14.03979912
atom 2 type 1 force = 12.01091279 1.31202407 -13.48731135
atom 3 type 1 force = 9.69708845 11.26363626 -5.68058137
atom 4 type 1 force = 9.72514514 11.34982112 -4.79680588
atom 5 type 1 force = -2.54144525 8.89141511 -13.86762764
atom 6 type 1 force = -3.12157312 11.70097423 -12.31860197
atom 7 type 1 force = 10.21942251 9.52077429 -0.85911975
atom 8 type 1 force = 9.81543682 9.46159249 -0.73870247
atom 9 type 1 force = -1.32878929 12.88147452 2.62586847
atom 10 type 1 force = -1.32982873 14.40215166 1.69396997
atom 11 type 1 force = -13.51902374 6.88366314 -5.08150330
atom 12 type 1 force = -13.53147027 6.74037823 -5.25299321
----and so on.
I would greatly appreciate your valuable suggestions on what would be the
most effecive way in handling such situations.
Best regards,
Sen
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