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Published 20 hours ago • verified publisher icon dalcorso
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Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

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Problem with ch_psi_all_dev.f90 compilation

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Configuration: qe v. 7.3.1, thermo_pw v. 1.9.1, Debian 12, NVIDIA HPC SDK 24.1, Nvidia RTX 4080 Configuration flags (qe is compiled without any errors): ./configure MPIF90=/opt/nvidia/hpc_sdk/Linux_x86_64/24.1/comm_libs/12.3/hpcx/hpcx-2.17.1/ompi/bin/mpif90 F77=/opt/nvidia/hpc_sdk/Linux_x86_64/24.1/compilers/bin/pgf77 F90=/opt/nvidia/hpc_sdk/Linux_x86_64/24.1/compilers/bin/pgf90 CC=/opt/nvidia/hpc_sdk/Linux_x86_64/24.1/compilers/bin/pgcc --with-cuda-cc=89...

polomskih avatar polomskih

dE0s is positive which should never happen

Hello. I'm trying to calculate elastic constants of a series of organic crystals and here's what I get. It seems that the vc-relax routine is limited by 20 iterations maximum...

dishu1 avatar dishu1

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verified publisher icon dalcorso

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Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

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