[Pw_forum] PSEUDOPOTENTIAL CONVERTER

Dear sir, I have generated a fully relativistic pseudo potential using oncvpsp code and got results in the form of .out file format. Here I am facing problem as I am not able to convert my pseudopotential to .UPF format. Kindly help me with this. Regards, Himani Mishra RSE2016002 IIIT Allahabad

Re: [Pw_forum] problem with DFT+U

Dear Paolo, I have some more details on the problem with DFT+U. The problem arises from underflows somewhere in QE code, hence the MPI_Bcast message described in previous emails. A systematic crash occurs for the attached input, at least, in versions 5.1.1, 5.2, 5.4 and 6.0. According to the

Re: [Pw_forum] PSEUDOPOTENTIAL CONVERTER

Dera Imani if you have correctly chosen the upf format in the input file the last step that you are missing is to run extract.sh to extract the pseudopotential from the .out file Best, Dario Rocca On Thu, Dec 1, 2016 at 4:46 PM, Himani Mishra wrote: > Dear sir, > > I have

Re: [Pw_forum] problem with DFT+U

"underflows"? They should never be a problem, unless you instruct the compiler (by activating some obscure flag) to catch them. Paolo On Thu, Dec 1, 2016 at 4:48 PM, Sergi Vela wrote: > Dear Paolo, > > I have some more details on the problem with DFT+U. The problem arises

[Pw_forum] Fatal error in PMPI_Group_incl, possibly related to ScaLAPACK libraries

Hello all, I am running pw.x in Quantum Espresso version 5.4.0, however if I try and run the job using more than 2 nodes with 8 cores each I receive the following error : Fatal error in PMPI_Group_incl: Invalid rank, error stack: PMPI_Group_incl(185).: