The CASINO forum

Dear Neil Drummond!
I alway have problem with the wave function that I create with QE.
When I used QE to generate with the wave function (plane wave /blip wave).
The problem is that: ERROR : PWFDET_SETUP
An insufficient number of eigenstates have been supplied.

So, How can I fix it?

Thank you very much!
i will test again

Dear Katharina Doblhoff ! 1. I have used calculate the pseudopotential to create the wave function in QE. After, I convert these pseudopotential from QE to CASINO in up2fcasino ultility in QE to have the from pseudopotential in CASINO (HF). I have the new form of pseudopotential : " Converted P...

Dear user! I am using CASINO program with the blip wave function of graphene monolayer and C2HF monolayer. I create the blip wave function from Quantum espresso directly with the plan wave and pw2casino.dat file. I tested for my wave function and it is nonlocal orbital. 1. I have use pseudopotential...

Dear users! When I run CASINO program to calculate for C2HF with correlation.data. I have a problem with DOS format when I optimise the trial wave function File '/home/oanhnguyen/Desktop/C2HF/input' appears to be in DOS format. DOS2UNIX cannot be found. Please convert this file by hand, or use the -...

Thank you very much. I will test again.

Sorry because I can't attach file. I don't understand why! You can see below[/quote] " #-------------------# # CASINO input file # #-------------------# # 2H-TaSe2 (Gaussian basis) # SYSTEM neu : 144 #*! Number of up electrons (Integer) ned : 128 #*! Number of down electrons (Integer) periodic ...

Here is input file in CASINO and the output file in QE.
You can see below

Dear Katharina! Thank you for your quick response. Yes, i use PWscf for calculating the trial wave function with smearing. I create k-point automatically from the PW calculation, I supply grid in input file of QE (4x4x1). Here is the input file that I used in QE and the out file from QE. So, How can...

Dear all user! I am studying about 2H-TaSe2 that using Casino program to calculate binding energy and charge density or structure factor. I have problems in running. I hope that you can help me. I test for 4x4x1 cell. 1. Problem from the mismatch kinetic energy from the trial wave function ( Probabl...