? one pbs
script is attached below.
#!/bin/bash
#PBS -N opt
#PBS -l select=4:ncpus=24:mem=120GB
#PBS -q long
#PBS -S /bin/bash
#PBS -V
mpirun -np 96 '/home/pramanik/qe-6.7/bin/pw.x'
/work/pramanik/c332pbesolvc.out
Thanks,
Chirantan
Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.897E+09
End of self-consistent calculation
No convergence has been achieved
Please help in this regard.
Thanks and Regards,
Chirantan
Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann
the
elements. For example, O and C are paw, Ca is ussp. I was curious about the
combinations for any material as I was using BURAI previously which would
notify if the types of pseudopotentials are different.
Thanks,
Chirantan Pramanik
From: users on behalf of Nicola
If vc-relax is applicable for surface optimization then increasing
electron_maxstep should help. I needed electron_maxstep even around 2000 for
some calculations. But did you previously optimise surface using vc-relax?
Chirantan Pramanik
Postdoctoral fellow,
EPS, Weizmann Institute of Science
cutoff
with an ultrasoft dataset)
hth
On 1/23/24 08:47, Chirantan Pramanik wrote:
Hello All,
I was running Phonon for a few systems of carbonate minerals for a long time.
Recently I used SSSP pseudopotential for PBE and faced a problem like the one
pasted below. Optimization and SCF calculations
Dear All,
My Phonon calculations provide different frequency values for different
parallelization on the cluster especially for the total number of processors
used. Is it possible or I am doing something very wrong? As vibrational
frequency is gauge invariat how it can be possible?
Thanks,
