Hi Sridhar,
Thank you for your reply. I followed your instructions on only changing the
task to both 'relax' and 'vc-relax' in my input file. However, I got the
following error for both of them:
task # 0
from read_namelists : error # 1
reading namelist ions
Following a tutorial on the internet and according to the above error , at
first, I only added the namelist &ions and got an output (very small output).
So Again I added other parameters in the &control namelist based on the same
tutorial (without knowing what they are) and got another output. I was
wondering if you would kindly take a look at my final input file and tell me
what those parameters that I added are.
Here is my input file:
&control
calculation='relax',
nstep= 50, <========== I added this
etot_conv_thr= 1.d-4, <========== I added this
forc_conv_thr= 2.d-3, <========== I added this
restart_mode='from_scratch',
prefix='si',
pseudo_dir = '../pseudo',
/
&system
ibrav= 2,
celldm(1) =10.187,
nat= 2,
ntyp= 1,
ecutwfc =16,
/
&electrons
conv_thr = 1.0d-10,
/
&ions
ion_dynamics = 'bfgs', <========== I
added this
pot_extrapolation= 'second_order', <========== I added this
wfc_extrapolation= 'second_order', <========== I added this
upscale = 100,
<========== I added this
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS AUTOMATIC
4 4 4 1 1 1
Thank you,
Amir M. Mofrad
University of Missouri
________________________________
From: [email protected] <[email protected]> on behalf of
Sridhar Sadasivam <[email protected]>
Sent: Wednesday, October 21, 2015 6:51 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Geometry (Structural) Optimization
Hi Amir,
The calculation for geometry optimization does not require data from any
previous scf runs - It is a separate calculation. You need to use the same pw.x
program that you use for scf. But just change the calculation parameter in
&control namelist to 'relax' or 'vc-relax'. Apart from that, your input file is
quite similar to that for scf.
Sridhar
Purdue University
On Wed, Oct 21, 2015 at 7:51 PM, Mofrad, Amir Mehdi (MU-Student)
<[email protected]<mailto:[email protected]>> wrote:
Hi all,
I have done an SCF calculation on a silicon unit cell and I want to do a
structural (geometry) optimization next. The documentation for this purpose was
not that helpful and I have a couple of questions, for instance should I use
the data generated from the scf calculation or should I define a thoroughly
different input file for this calculation? What is the command to do so? Is it
the same as pw.x or something else? Any help would be appreciated.
Thank you,
Amir
_______________________________________________
Pw_forum mailing list
[email protected]<mailto:[email protected]>
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
