[Pw_forum] questions on vc-relax

[Huiqun Zhou]

Gao,

Here are the final results of your case. It costed 1h48m wall time to finish
on a machine with 2 dual core dempsey 3.0GHz CPUs. Numerically, it
has been converged. But you need to check if you have got physics you
expected, phase transition, so on. This is what I can't help you;-)

Usually, vc-relax takes long time to converge, the higher the applied
pressure is, the longer of time it'll take. So, be patient.

Huiqun

......
!    total energy              =  -158.31956954 Ry
     Harris-Foulkes estimate   =  -158.31956955 Ry
     estimated scf accuracy    <        2.5E-09 Ry

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00014512    0.00003251   -0.00031974
     atom   2 type  1   force =     0.00002286   -0.00003062   -0.00002411
     atom   3 type  1   force =    -0.00014512   -0.00003251   -0.00031974
     atom   4 type  1   force =    -0.00002286    0.00003062   -0.00002411
     atom   5 type  1   force =    -0.00014512    0.00003251    0.00031974
     atom   6 type  1   force =    -0.00002286   -0.00003062    0.00002411
     atom   7 type  1   force =     0.00014512   -0.00003251    0.00031974
     atom   8 type  1   force =     0.00002286    0.00003062    0.00002411

     Total force =     0.000711     Total SCF correction =     0.000098


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P= 
799.98
   0.00543548   0.00000000   0.00000000        799.59      0.00      0.00
   0.00000000   0.00543736   0.00000000          0.00    799.86      0.00
   0.00000000   0.00000000   0.00544167          0.00      0.00    800.50


     Parrinello-Rahman Damped Dynamics: convergence achieved, 
final=  -158.31956954

------------------------------------------------------------------------

     Final estimate of lattice vectors (input alat units)
   0.967475312   0.000000000   0.000000000
   0.000000000   0.633927072   0.000000000
   0.000000000   0.000000000   1.338665770
  final unit-cell volume =    398.5791 (a.u.)^3
  input alat =       7.8594 (a.u.)

CELL_PARAMETERS (alat)
   0.967475312   0.000000000   0.000000000
   0.000000000   0.633927072   0.000000000
   0.000000000   0.000000000   1.338665770

ATOMIC_POSITIONS (crystal)
N        0.395192734   1.136368579   0.186833743
N        0.924219436   0.647523089   0.069267896
N        0.604807266  -0.136368579   0.686833743
N        0.075780564   0.352476911   0.569267896
N        0.604807266   1.136368579   0.313166257
N        0.075780564   0.647523089   0.430732104
N        0.395192734  -0.136368579   0.813166257
N        0.924219436   0.352476911  -0.069267896



     Writing output data file n2.save

     PWSCF        :     1h14m CPU time,        1h48m wall time


----- Original Message ----- 
From: "Guoying Gao" <gaoguoying at gmail.com>
To: <pw_forum at pwscf.org>
Sent: Monday, December 04, 2006 11:06 AM
Subject: Re: [Pw_forum] questions on vc-relax


> Hi Zhou,
>   I tried seting mixing_beta to 0.1, but it doesn't work yet.The
> convergence of etot_conv_thr and forc_conv_thr are still not achieved.
> Thank you all the same.
> Gao
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