CASINO/PWSCF interface error
Posted: Tue Mar 15, 2016 4:39 pm
Dear all,
I am a new CASINO user. I have a question related to the CASINO/PWSCF interface. I have seen this issue raised in a previous post in 2014 but it seemed the problem was not solved, so I thought I could post it again. I have been trying to use PWSCF with DFT+U to obtain my trial wavefunction. I have found that the scf (I use QE 5.2.1 with pw.x -pw2casino) run behaves properly until the routine pw2casino kicks in and gives the error : "Error in routine pw2casino (1): Mismatch in computed energy" (along with the line "Etot: -52.37908106 Ry from PWscf vs -52.54507845 Ry from pw2casino!"). To make sure it was not a problem specific to my simulated geometry, I ran it for a single Co atom in a 10Ax10Ax10A unit cell which gave the same error. In the code of the routine, it seems that the first thing it does is calculate the energy. My question would be : is the easiest solution to this problem simply to comment this part of the code? Or is the DFT-computed energy necessary for the conversion into bwfn or pwfn format? I have tried to turn off the blip conversion, but the error still occured.
Thank you very much for your help.
P.S. I would also like to mention that I really appreciated the ease of installation of CASINO, the developers have done a wonderful job on it.
Eric Fadel
PhD student
Department of Materials Science and Engineering
MIT
I am a new CASINO user. I have a question related to the CASINO/PWSCF interface. I have seen this issue raised in a previous post in 2014 but it seemed the problem was not solved, so I thought I could post it again. I have been trying to use PWSCF with DFT+U to obtain my trial wavefunction. I have found that the scf (I use QE 5.2.1 with pw.x -pw2casino) run behaves properly until the routine pw2casino kicks in and gives the error : "Error in routine pw2casino (1): Mismatch in computed energy" (along with the line "Etot: -52.37908106 Ry from PWscf vs -52.54507845 Ry from pw2casino!"). To make sure it was not a problem specific to my simulated geometry, I ran it for a single Co atom in a 10Ax10Ax10A unit cell which gave the same error. In the code of the routine, it seems that the first thing it does is calculate the energy. My question would be : is the easiest solution to this problem simply to comment this part of the code? Or is the DFT-computed energy necessary for the conversion into bwfn or pwfn format? I have tried to turn off the blip conversion, but the error still occured.
Thank you very much for your help.
P.S. I would also like to mention that I really appreciated the ease of installation of CASINO, the developers have done a wonderful job on it.
Eric Fadel
PhD student
Department of Materials Science and Engineering
MIT