[Pw_forum] about the convergence of ph.x
sun jason
jasonsun98 at hotmail.com
Thu Feb 16 14:29:17 CET 2006
dear all,
I will very appreciate the one who help me about following question,
the ph.x is not convergence when I calculate the second order response.
the message is like this:
Computing Second order response
kpoint 4 ibnd 41 pcgreen: root not converged 0.274E+01
kpoint 4 ibnd 41 pcgreen: root not converged 0.424E+04
kpoint 4 ibnd 41 pcgreen: root not converged 0.479E+02
kpoint 4 ibnd 41 pcgreen: root not converged 0.162E+07
iter # 1 av.it.: 50.3
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.472E+28
kpoint 4 ibnd 41 pcgreen: root not converged 0.819E+01
kpoint 4 ibnd 41 pcgreen: root not converged 0.160E-01
kpoint 4 ibnd 41 pcgreen: root not converged 0.167E+00
iter # 2 av.it.: 54.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.653E+30
kpoint 4 ibnd 41 pcgreen: root not converged 0.214E+04
kpoint 4 ibnd 41 pcgreen: root not converged 0.151E+02
kpoint 4 ibnd 41 pcgreen: root not converged 0.740E+03
......
I've change the mixing_beta to 0.1, but the situation is not change to
better.
should I change the nbnd ? the default nbnd=40.
does this message mean the number of bands is not enough ?
Thank you in advance!
Best regards,
===============================================
Jian SUN
Physics Dept. of Nanjing University
National Lab. of Solid State Microstructures
22 Hankou Road, Gulou District
Nanjing, Jiangsu Province
210093
China
===============================================
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