Dear pwscf users
Recently when I run ph.x I have such kind warnings: c_bands: 1
eigenvalues not converged. I looked at the forum and found that this problem
can be ignored when it does not appear in the last few steps of
self-consistency. But I got these warnings during ph.x calculations. In SCF or
NSCF calculation, I can adjust parameter diago_thr_init when I encounter this
problem, but I found that this parameter is not adjustable in ph.x. How should
this problem be avoided? Does this problem have any impact on the calculation
results? Here are my input and output files. Thank you very much!
Output file
Dense grid: 913041 G-vectors
FFT dimensions: ( 96, 96, 216)
Smooth grid: 165273 G-vectors
FFT dimensions: ( 54, 54, 120)
Estimated max dynamical RAM per process >
291.50 MB
Estimated total dynamical RAM >
9.11 GB
The potential is recalculated from file :
../tmp/_ph0/la.q_2/la.save/charge-density
Starting wfcs are 106 atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
Input file:
phonon calculation.
&INPUTPH
outdir='../tmp/',
prefix='la',
fildvscf='dvscf',
alpha_mix(1)=0.2
tr2_ph=1.0d-15,
recover=.true.,
ldisp=.true.,
nq1=4,nq2=4,nq3=2,
fildyn='la.dyn',
/
Thanks in advance,
Dongze fan
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
