[QE-users] c_bands: 1 eigenvalues not converged in ph.x
┰☉ ♭ə: №▌
1464966045 at qq.com
Tue May 3 12:04:09 CEST 2022
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220503/8d8aa48e/attachment.html>
More information about the users
mailing list