[Pw_forum] vc-relax
Detlef Schmicker
d.schmicker at yahoo.de
Mon Feb 19 09:40:51 CET 2007
Thanks a lot for the response Paolo,
I changed
> > ecutwfc = 50 ,
> > ecutrho = 300 ,
but the behaviour does not seem better.
I calculated for 76 hours now: The total energy is
going down as expected:
! total energy = -1961.72747371 Ry
! total energy = -1961.72856632 Ry
! total energy = -1961.73085136 Ry
! total energy = -1961.73414783 Ry
! total energy = -1961.73790040 Ry
! total energy = -1961.74093832 Ry
! total energy = -1961.74316902 Ry
! total energy = -1961.74619617 Ry
! total energy = -1961.74717438 Ry
! total energy = -1961.74824660 Ry
! total energy = -1961.75286729 Ry
! total energy = -1961.75525825 Ry
! total energy = -1961.75771758 Ry
! total energy = -1961.76046869 Ry
! total energy = -1961.76271513 Ry
! total energy = -1961.76306347 Ry
! total energy = -1961.76500771 Ry
But the total force is not behaving as I expect it:
Total force = 0.023362 Total SCF
correction = 0.005194
Total force = 0.020491 Total SCF
correction = 0.003656
Total force = 0.022102 Total SCF
correction = 0.005813
Total force = 0.020633 Total SCF
correction = 0.004226
Total force = 0.020646 Total SCF
correction = 0.006542
Total force = 0.031831 Total SCF
correction = 0.007696
Total force = 0.047256 Total SCF
correction = 0.009570
Total force = 0.044493 Total SCF
correction = 0.007352
Total force = 0.079400 Total SCF
correction = 0.016914
Total force = 0.080773 Total SCF
correction = 0.014257
Total force = 0.044399 Total SCF
correction = 0.006424
Total force = 0.048366 Total SCF
correction = 0.004975
Total force = 0.046974 Total SCF
correction = 0.009519
Total force = 0.041070 Total SCF
correction = 0.009807
Total force = 0.049513 Total SCF
correction = 0.004709
Total force = 0.089950 Total SCF
correction = 0.010658
Total force = 0.074462 Total SCF
correction = 0.011620
and the stress:
total stress (Ry/bohr**3)
(kbar) P= -20.71
total stress (Ry/bohr**3)
(kbar) P= -20.18
total stress (Ry/bohr**3)
(kbar) P= -19.34
total stress (Ry/bohr**3)
(kbar) P= -17.83
total stress (Ry/bohr**3)
(kbar) P= -11.93
total stress (Ry/bohr**3)
(kbar) P= -6.68
total stress (Ry/bohr**3)
(kbar) P= -0.79
total stress (Ry/bohr**3)
(kbar) P= -7.57
total stress (Ry/bohr**3)
(kbar) P= -8.15
total stress (Ry/bohr**3)
(kbar) P= -5.28
total stress (Ry/bohr**3)
(kbar) P= -6.21
total stress (Ry/bohr**3)
(kbar) P= -2.72
total stress (Ry/bohr**3)
(kbar) P= -4.19
total stress (Ry/bohr**3)
(kbar) P= 0.91
total stress (Ry/bohr**3)
(kbar) P= 1.61
total stress (Ry/bohr**3)
(kbar) P= 3.21
total stress (Ry/bohr**3)
(kbar) P= -6.89
and for completness I send the temperatures:
Ekin = 0.00000000 Ry T = 0.0 K Etot =
-1961.72747371
Ekin = 0.00111722 Ry T = 3.8 K Etot =
-1961.72744910
Ekin = 0.00347429 Ry T = 7.8 K Etot =
-1961.72737707
Ekin = 0.00703939 Ry T = 13.2 K Etot =
-1961.72710844
Ekin = 0.01110756 Ry T = 19.3 K Etot =
-1961.72679284
Ekin = 0.01345837 Ry T = 24.6 K Etot =
-1961.72747996
Ekin = 0.01531120 Ry T = 29.1 K Etot =
-1961.72785782
Ekin = 0.01380786 Ry T = 31.7 K Etot =
-1961.73238831
Ekin = 0.01215649 Ry T = 32.9 K Etot =
-1961.73501789
Ekin = 0.01207252 Ry T = 33.8 K Etot =
-1961.73617409
Ekin = 0.01067002 Ry T = 34.0 K Etot =
-1961.74219728
Ekin = 0.00889187 Ry T = 33.7 K Etot =
-1961.74636637
Ekin = 0.01081347 Ry T = 33.9 K Etot =
-1961.74690411
Ekin = 0.01202862 Ry T = 34.5 K Etot =
-1961.74844007
Ekin = 0.01322190 Ry T = 35.2 K Etot =
-1961.74949323
Ekin = 0.01505569 Ry T = 36.3 K Etot =
-1961.74800778
Ekin = 0.01128462 Ry T = 36.4 K Etot =
-1961.75372309
I tried several values for dt (50 -- 300) and did the
calculation with lower
ecutwfc = 30 , ecutrho = 120 ,
in the last weeks. I also calculated 5 times longer
than the actual 78 hours, but nothing changed the
behaviour, that the total force is not going down
below approx. 0.02
Perhaps somebody can help.
Thanks a lot, Detlef
P.S.: I have strong evidence for unusual mail problem
with the list :-)
--- Paolo Giannozzi <giannozz at nest.sns.it> schrieb:
>
> On Feb 15, 2007, at 18:23 , Detlef Schmicker wrote:
>
> > (In case an list administrator reads this, I can
> send the
> > error messages to him).
>
> unless you have solid evidence that it is not the
> usual
> problem (i.e. e-mail mismatch), please don't waste
> your
> time and mine
>
> > ecutwfc = 50 ,
> > ecutrho = 190 ,
>
> not good: for USPP, ecutrho should be larger than
> 4*ecutwfc
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine,
> Italy
>
>
> _______________________________________________
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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