Dear QE users I am working on improving properties of doped metal oxides. Installation of QE-GPU-5.4.0 was done without any errors then I am trying to optimize my structure (CeO2). After successfully submission of my calculations, either I am reaching to a stage with *oscillations of total energy *OR calculation automatically *stops without any error**.* I thought of it's because of BAD input parameters, so I changed so many parameters as suggested by so many users in pw_forum like mixing_bata, mixing_dim, smearing, dgauss and based on exchange correlation functional (NCPP, USPP) I changed ecutwfc and ecutrho also, but NO use.
After through search, I got a similar previous reported problem (it's very old): http://qe-forge.org/pipermail/pw_forum/2009-March/086558.html Same above input file (mine) I tried in 4 processor CPU (desktop) installed QE-5.4.0. Calculation achieved convergence smoothly. In the previous thread (link) Prof. Paolo Giannozzi told that it's because of intel compilers problem and solution for this was linking of local blas. This I didn't understand, can you explain in elaborated way? These are my server details linux: *centOS* Server: *FUJITSU Server PRIMERGY RX2540 M2* GPU card: *NVIDIA Tesla K40 (2 number)* *intel 2017.1.132 for both mpi and mkl libraries* *CUDA-8.0.44* P.S: Input file attached Thank You Regards Phanikumar Research Scholar IIT Kharagpur, Kharagpur West Bengal, India.
ceo2.in
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