Hello
I ran several DFTs few times before, but I only have limited amount of
knowledge and experience in DFTs.
I have Pyrope (Mg3Al2Si3O12) and Grossular (Ca3Al2Si3O12) unit cell, and wish
to preform relax and vc-relax. After I get the relaxed atomic structure and
cell size, I wish to make a
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On Sat, May 4, 2019 at 12:27 AM Yeon, Jejoon
mailto:jy...@udel.edu>> wrote:
Hello
I ran several DFTs few times before, but I only have limited amount of
knowledge and experience in DFTs.
I have Pyrope (Mg3Al2Si3O12) a
Hello
This is somewhat elementary question, but I'm not sure what is wrong with my
setting. I'm trying to perform vc-relax of calcium silicate structure using
pbesol-kjpaw. This unitcell is monoclinic with unique axis B, which has a
dimension of:
a=5.575699
b=6.815574
c=10.522854
alpha=90.
cell_dofree ibrav error while vc-relax
On Fri, May 31, 2019 at 9:28 PM Yeon, Jejoon
mailto:jy...@udel.edu>> wrote:
from init_dofree : error # 1
unknown cell_dofree ibrav
go into Modules/cell_base.f90, search for subroutine init_dofree. At the very
beginning:
Hello
I have very small amount of experience using QE, so please excuse my beginner
question. I'm about to start relaxation of big crystal structure, and I wish to
make my QE relaxation jobs ready for restart. Here are my questions:
1) According to "restarting" section from manual,
(https://
have to
create the new outdir befor restarting and copy there all the data of the
previous calculation i.e. the prefix.save directory.
5) don't complicate things too much
Pietro
On 7/6/19 3:59 PM, Yeon, Jejoon wrote:
Hello
I have very small amount of experience using QE, so please e
onds the program takes to make an scf loop and set
smax_seconds to one week minus that time. This already very conservative, no
need to use a longer time.
3) do not change the prefix name ...
To restart the program will look for a directory called prefix.save if you
change the prefix the progra
ally) just copy the whole prefix.save directory
into new_prefix.save directory
On 08/07/19 21:22, Yeon, Jejoon wrote:
1) no it's not correct. prefix.EXIT is a file that the user creates to make the
program stop before completion. When the program finds this file in the outdir
or in th
Hello
I have some relaxation (not vc-relax) output files of the same unit cell, but
with different volume.
I used fractional coordinates (= crystal coordinates) and just slightly
modified the cell parameters to compress / expand the volume, to calculate
potential energy at given fixed volume c
Hello
So far, when I calculate equation of state, I used series of relax calculations.
1) Download crystal structure.
2) Run relax
3) Run vc-relax based on result of 2)
4) Get crystal coordinate (= fractional coordinate) of 3)
5) Based on optimized cell info from 3), calculate cell parameters (or
Hello
I'm not familiar with QE yet, so I'm not 100% sure about what might be the most
efficient setting for my QE simulations. So far I submitted QE jobs based on
very rough estimation for cores and memory. But now, I wish to learn more about
how can I submit my relax/vc-relax jobs with the mos
Hello
I'm attempting to calculate Mg ion vacancy migration inside Pyrope unit cell.
System has total 159 atoms, beginning and end geometry is optimized. I attached
input file in this email. For intermediate image, I'm using one coordinate that
I acquired from crashed NEB case. This is not perfe
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