[Pw_forum] Convergence not achieved

Dear all I am trying to do an structural optimization using pw.x but the convergence is not achieved even after 100 iterations. As discussed previously in pw foroum that such problem can be tackled by changing pseudopotential from ultrasoft to norm conserving pot or by changing mixing beta. I

[Pw_forum] Error while running the code on HPC cluster

Corporation. All rights reserved. Intel(R) VTune(TM) Amplifier XE 2015 (build 393444) Copyright (C) 2009-2014 Intel Corporation. All rights reserved. Intel(R) Advisor XE 2015 (build 380555) /home/dkartik/Home/Software/qe-6.1/CPV/src/cp.x: symbol lookup error: /usr/mpi/gcc/openmpi-1.10.5a1/lib64

[Pw_forum] Error conflicting values for icorr

Hello everyone I am getting an conflicting values for icorr while running the following code. As it was discussed in various pw forums we can get rid of this problem by using similar pseudo potentials for all atoms . But none of them helped. Any small hint or help is welcomed. Thanks

Re: [Pw_forum] Error ortho went bananas

ter than "ecfixed". In the kinetic energy, G^2 is > > replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) ) > > See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995) > > ? > > You are not performing a variable-cell molecular dynamics simulation.

[Pw_forum] Error ortho went bananas

Hello everyone I am getting an error ortho went bananas while running the following code. As it was discussed in various pw forums we can get rid of this problem by reducing dt or increasing ortho_max. But none of them helped. Any small hint or help is welcomed. Thanks Kartikeya Dixit Ph.D