Dear QE users,
I checked entire manual and keywords list of pw.x, there is nowhere
information about manual entering of atomic velocities in the input file,
If necessary sometimes. Moreover, I have seen dynamics_module.f90 file, it
is shown that velocities are initialized from Maxwell-Boltzmann
di
Dear all users,
Can anyone tell me what the least needed parameters to do scf calculations in
quantum espresso are? I would really appreciate it.
Thank you,
Amir
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Dear all, I used nq1 = 2, nq2 = 2, nq3 = 2 and nq1 = 4, nq2 = 4, nq3 = 4
,respectively, to do a phonon calculation. There is no imaginary frequency at
the calculated Q points, but after calculations of Q2R and MATDYN, imaginary
frequencies appear near GAMMA point(not GAMMA point).
My setting
Try reducing the tr2_ph parameter. 1D-11 is too high. I have had similar
problems in the past and it was solved by reducing tr2_ph. I would suggest
trying 1D-13 or 1D-14.
-Sridhar
Purdue University
On Mon, Oct 19, 2015 at 9:36 PM, 潭影空人心 <774729...@qq.com> wrote:
> Dear all,
>I used nq1 = 2, n
Dear QE users,What command line should I use to run pwo2xsf.sh?I tried this but
not success:pwo2xsf.sh --animxsf|-a file.out sc.out
Best,JaretASU___
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On Tue, Oct 20, 2015 at 7:44 AM, Jaret Qi wrote:
pwo2xsf.sh --animxsf|-a file.out sc.out
>
pwo2xsf.sh -a file.out > sc.out
or
pwo2xsf.sh --animxsf file.out > sc.out
P.
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432
Dear developers,
Thank you for your continues help. I want to know if DFT+U with static
homogeneous finite electric field or Uniaxial tensile strain have been
implemented in any of the QE version. If so, please guide me to any tutorial or
examples links where such calculations have been perform
I tried both but got this error:(standard_in) 1: syntax
error/home/bin/pwo2xsf.sh: line 92: test: -eq: unary operator expected
On Tuesday, October 20, 2015 12:12 AM, Paolo Giannozzi
wrote:
On Tue, Oct 20, 2015 at 7:44 AM, Jaret Qi wrote:
pwo2xsf.sh --animxsf|-a file.out sc.out
Currently it is not possible to provide atomic velocities from input in
pw.x. It can be done with the Car-Parrinello code.
Velocities are not used in the Verlet algorithm implemented in pw.x. They
have to be computed from positions as (x(t+dt)-x(t-dt))/(2dt)
Paolo
On Mon, Oct 19, 2015 at 6:16 PM
