Dear All,
I am finishing the "scf" and "dos" calculations and running a band calculation.
I set max_seconds to 2 weeks, but unfortunately the calculation didn't finish
after 2 weeks.
So the calculation has stopped, and I want to "restart" the band calculation
from where it left off.
For "scf"
-2770-4080
E. m...@virtuallab.co.kr | H. http://www.virtuallab.co.kr
On-demand Materials Simulation
https://www.materialssquare.com
On 7 Sep 2018, 9:51 AM +0900, 문태환 , wrote:
Dear Minho Lee,
Thank you for your kind reply.
If you are talking about ATOMIC_POSITIONS, I thought I took a lot of text, so I
exc
to set ion_positions
Sincerely,
Minho Lee
Minho Lee
CEO/Developer
T. 02-3293-0204 | C. 010-2770-4080
E. m...@virtuallab.co.kr | H. http://www.virtuallab.co.kr
On-demand Materials Simulation
https://www.materialssquare.com
On 2018년 9월 6일 PM 7:48 +0900, 문태환 , wrote:
Hello
Hello! Quantum espresso users.
I am a beginner user of QE and Linux, and I am having a lot of computation
difficulties.
I need to calculate the SCF, DOS, and Band structure using a CIF file with
zero-dimensional organic-inorganic hybrid materials.
However, when the SCF calculation starts and
, at 09:17, 문태환 mailto:th4...@cau.ac.kr>> wrote:
Hello. I am a beginner to try DFT calculations using quantum espresso (GUI
BURAI) for the first time.
An attempt was made to calculate the SCF and pDOS using the CIF-file of the
organic-inorganic hybrid material (eg MAPbI3). I wanted to get the
Hello. I am a beginner to try DFT calculations using quantum espresso (GUI
BURAI) for the first time.
An attempt was made to calculate the SCF and pDOS using the CIF-file of the
organic-inorganic hybrid material (eg MAPbI3). I wanted to get the fermi
energy, but I could not find it in the
