[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
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