Dear all,
The v.5.0.2 is convergent when I relax the crystal structure of BFO, however,
the v.5.2.0 is not convergent. The results of v.5.2.0 as follows:
Total force = 0.327518 Total SCF correction = 0.000534
number of scf cycles= 60
number of bfgs steps= 1
Dear Mostafa
Thank you for your detailed answer.
you wrote 'In fact, although literature clearly shows that DFT+U predicts
qualitatively problematic phonon dispersion for soft-mode materials such as
TiO2'
could you please cite some references? i tried to find some, but i could
not find any source t
Hope this helps someone:
in pw.x (espresso 5.1.2), with
cell_dofree = '2Dshape' ,
the area (and volume) of the cell are actually not conserved.
Digging around a bit, it looks like the power is wrong in flib
impose_deviatoric_strain_2d:
In line 59, the power of 1/3 should be 1/2
Dear all,
I am using quantum espresso (version:5.1.2) for doing Langevin dynamics on
silicon cluster (total atoms: 2) running on Red Hat machine with serial and
parallel process. If I don't use "nosym=.true." keyword in the input file,
the following error is observed, which is shown below. If I us
Dear Venkataramana,
At least a couple of problems:
- This is not a cluster, this is a crystal: There is no vacuum what so
ever around the two atoms
- ... but the k point sampling is for an isolated system: Bulk silicon
with only Gamma point is a disaster
- If you use 'nosym = .false.
I've been running an SCF calculation for a fee Ni system on High
performance cluster. The job runs fine with processors 7 or less but it
always leads to segmentation fault if the no of processors exceeds 7.
The job takes 4-5 days for the run.
Is there any way to increase the no of processors so tha
On Fri, Aug 14, 2015 at 12:58 PM, Vishal Gupta
wrote:
> I've been running an SCF calculation for a fee Ni system on High performance
> cluster. The job runs fine with processors 7 or less but it always leads to
> segmentation fault if the no of processors exceeds 7.
> The job takes 4-5 days for th
Sorry, I should've mentioned.
I asked them but they said there might be something wrong with the QE input
file. If that was the case, the file shouldn't have been running fine with
7 processors but it is. Could there really be something wrong with the
input file ?
Sorry if I am asking stupid doubts
On Fri, Aug 14, 2015 at 1:20 PM, Vishal Gupta wrote:
> Sorry, I should've mentioned.
> I asked them but they said there might be something wrong with the QE input
> file. If that was the case, the file shouldn't have been running fine with 7
> processors but it is. Could there really be something
Hi all,
I want to calculate IR spectrum of compound and I am using ph.x
module in quantum espresso. The input for phonon calculation is as follows:
! Generated by using cif2qe Version - Date: Thu Aug 13 23:41:55 IST 2015
! _symmetry_space_group_name_H-M =
! _symmetry_Int_Tables_num
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