I think you can build smaller cluster from this crystal,then you can use
gaussian or orca to run your system. First principle calculation always need
high ram capacity when your atom numbers in your system is big .
---Original---
From: "Lorenzo Paulatto"https://lists.quantum-espresso.org/mailm
On 1/13/21 9:28 PM, Zeeshan Ahmad wrote:
Hi,
I am working with a ~800 electron system and the memory requirement
seems to be > 1 TB, much higher than that of the scf calculation
itself (~130 GB). Is this expected?
yes
Are there ways to reduce the memory requirement?
yes, but it requires
I managed to run this using 2 cores instead of all available cores (took only
30 mins), since Lorenzo I think had suggested earlier in the forum that it is a
pain to run open_grid.x in parallel. Still would be interested to know if there
are other ways of reducing memory requirement.
Zeeshan
_
Hi,
I am working with a ~800 electron system and the memory requirement seems to be
> 1 TB, much higher than that of the scf calculation itself (~130 GB). Is this
expected? Are there ways to reduce the memory requirement?
I am running open_grid.x using mpirun: mpirun -np ncores open_grid.x -i
Dear QE community,
I am investigating a system with noncollinear spin and +U correction, but
without starting_magnetization. Due to the following sentence in the pw.x input
description, I would expect this calculation to exhibit time-reversal symmetry:
In the spin-orbit case starting with zero
On 1/13/21 12:20 PM, abd el ali el omrani wrote:
Hello quantum espresso users,
I have calculated the band gap by HSE functional, but when I wanted to
plot the band structure I realised that I can't do it by bands.x.
I would please if any one can help me to do the band structure by HSE
function
Hello quantum espresso users,
I have calculated the band gap by HSE functional, but when I wanted to
plot the band structure I realised that I can't do it by bands.x.
I would please if any one can help me to do the band structure by HSE
functional?
thank you in advance.
--
*Best regards,*
*Abd
On 1/12/21 9:12 PM, Mainak Ghosh wrote:
Dear all
In 'vc-relax' or 'relax' calculation for getting better results i
have to reduce the forc_conv_thr, but it will take longer time to be
completed. So,if i reduce this threshold step by step say, i wanted
the forc_conv_thr tobe 1.0D-5. I can
Hi I'm familiar with DFT modeling for metallic systems and reactions
(relax,NEB.x,..) ,but now i want to study the mechanical properties of polymers
(ex. Poly-propylene) such as tensile stress and modulus,...etcFor the input
file, should i represent the polymer by using only the monomer ? How ma
