Hi
You have about 5 reasons why you get this error in the QE user manual.
For me generally it is space problems. Once I delete some tmp files, it
works.
http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node20.html
(5.0.0.7)
---
best wishes
amitha
Dr.B.E.Amitha rani
Principa
Hello evreryone:
I am trying to simulate the system of graphene nanoribbon on top of silicon
substrate. The scf run is OK. However when I turned to nscf run the
simulation stops with the following error.
Starting wfc are 1240 randomized atomic wfcs
Band Structure Calculation
CG sty
A hybrid calculation with k-points requires, in addition to all other terms
for ordinary DFT, the computation of the exact-exchange term costing
O(Nk*Nq*Nb*Nb*Nw) floating-point operations, plus the storage of Kohn-Sham
states, filling Nq*Nb*Nr double precision complex numbers. Legend:
Nk = number
I have been trying to run a hybrid PBE0 calculation in parallel and have run
into a recurring problem in which the calculation stops after scf convergence
is first acheived - the calculation stops and doesn't go on to refine the
calculation with exx. I have tried to run the calculation with betw
Dear pulkit rai,
1) Please remember to include your affiliation next time
2a) I think that the cut-off energy is (far) too low for the pseudo
potentials that you use, I would assume > 120 Ry to be necessary for
reasonable convergence, at least,
2b) Is there possibility for spin polarisat
Hello everyone,
I am trying to relax the structure of the compound HoMnO3.
The scf run converged in 27 iterations but the relax run does not converge
and keeps on oscillating in scf accuracy.
Why is this happening ? Is it because of the pseudopotentials ?
I am new to quantum espresso. Please gi
Dear researchers
I have been trying to calculate electric field effect on MoS2 monolayer. I
have performed the scf calculation with electric field in z direction. I am
attaching the code for scf calculation for your convenience.
My questions are:
1) If I want to perform bands calculation afterwar
Please can you be more clear because I don't understand your explanation.Think
you
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Hello,
Yes, peak one up in the table at
https://en.wikipedia.org/wiki/Hexagonal_crystal_system
and go to http://www.cryst.ehu.es
to get symmetry operations.
Pascal
Le 6 janv. 2016 à 07:42, Nasrin zekavat falak a
écrit :
>
>
> Hi dear
> pleaz ,Full symmetry of the hexagonal structure to se
