[Pw_forum] Fwd: problem when calculating the electron-phonon coefficients
董旭
dx0620 at gmail.com
Wed Apr 23 06:08:48 CEST 2014
Dear pw users,
I'm performing some calculation of electron-phonon coefficients on Bi-V
(bcc) . The first two steps converged well. While doing the third step, I
got the message like ' *kpoint 10 ibnd 17 solve_linter: root not
converged 0.258E+00*' as seen in the following output file.
Input file and specific output file are in the attachment.
Thanks for your advice.
Dong Xu
======================================================
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes -T_1u G_15 G_4- To be done
Representation 2 3 modes -T_1u G_15 G_4- To be done
Alpha used in Ewald sum = 2.8000
PHONON : 0.78s CPU 1.53s WALL
Representation # 1 modes # 1 2 3
Self-consistent Calculation
kpoint 10 ibnd 17 solve_linter: root not converged 0.258E+00
kpoint 10 ibnd 17 solve_linter: root not converged 0.162E+00
kpoint 10 ibnd 17 solve_linter: root not converged 0.204E+00
kpoint 12 ibnd 15 solve_linter: root not converged 0.264E-01
kpoint 13 ibnd 16 solve_linter: root not converged 0.628E-01
kpoint 13 ibnd 16 solve_linter: root not converged 0.120E+00
kpoint 14 ibnd 15 solve_linter: root not converged 0.437E+01
kpoint 14 ibnd 15 solve_linter: root not converged 0.522E+01
kpoint 14 ibnd 15 solve_linter: root not converged 0.653E+01
kpoint 15 ibnd 15 solve_linter: root not converged 0.416E+02
kpoint 15 ibnd 15 solve_linter: root not converged 0.659E+00
kpoint 15 ibnd 15 solve_linter: root not converged 0.158E+02
kpoint 23 ibnd 17 solve_linter: root not converged 0.122E-01
kpoint 23 ibnd 17 solve_linter: root not converged 0.109E-01
kpoint 23 ibnd 17 solve_linter: root not converged 0.126E-01
kpoint 26 ibnd 16 solve_linter: root not converged 0.449E-01
kpoint 26 ibnd 16 solve_linter: root not converged 0.873E-01
kpoint 26 ibnd 16 solve_linter: root not converged 0.617E-01
kpoint 28 ibnd 17 solve_linter: root not converged 0.151E+00
kpoint 28 ibnd 17 solve_linter: root not converged 0.180E+00
kpoint 28 ibnd 17 solve_linter: root not converged 0.205E+00
kpoint 29 ibnd 18 solve_linter: root not converged 0.162E-01
kpoint 29 ibnd 18 solve_linter: root not converged 0.129E-01
kpoint 29 ibnd 18 solve_linter: root not converged 0.162E-01
kpoint 30 ibnd 17 solve_linter: root not converged 0.156E-01
kpoint 30 ibnd 17 solve_linter: root not converged 0.198E-01
kpoint 30 ibnd 17 solve_linter: root not converged 0.199E-01
Pert. # 1: Fermi energy shift (Ry) = 0.3469E-17 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = 0.1156E-17 0.0000E+00
Pert. # 3: Fermi energy shift (Ry) = -0.2313E-17 0.0000E+00
iter # 1 total cpu time : 162.0 secs av.it.: 95.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.969E-05
kpoint 10 ibnd 17 solve_linter: root not converged 0.105E-01
kpoint 10 ibnd 17 solve_linter: root not converged 0.999E-02
kpoint 10 ibnd 17 solve_linter: root not converged 0.812E-02
kpoint 11 ibnd 16 solve_linter: root not converged 0.286E-03
kpoint 11 ibnd 16 solve_linter: root not converged 0.338E-03
kpoint 11 ibnd 16 solve_linter: root not converged 0.264E-03
kpoint 12 ibnd 15 solve_linter: root not converged 0.161E-02
kpoint 12 ibnd 15 solve_linter: root not converged 0.599E-02
kpoint 12 ibnd 15 solve_linter: root not converged 0.149E-02
kpoint 13 ibnd 16 solve_linter: root not converged 0.358E-03
kpoint 13 ibnd 16 solve_linter: root not converged 0.278E-02
kpoint 13 ibnd 16 solve_linter: root not converged 0.181E-01
kpoint 14 ibnd 15 solve_linter: root not converged 0.934E+01
kpoint 14 ibnd 15 solve_linter: root not converged 0.181E+02
kpoint 14 ibnd 15 solve_linter: root not converged 0.226E+02
kpoint 15 ibnd 15 solve_linter: root not converged 0.891E+01
kpoint 15 ibnd 15 solve_linter: root not converged 0.116E+02
kpoint 15 ibnd 15 solve_linter: root not converged 0.171E+01
kpoint 21 ibnd 16 solve_linter: root not converged 0.141E-02
kpoint 21 ibnd 16 solve_linter: root not converged 0.718E-02
kpoint 21 ibnd 16 solve_linter: root not converged 0.814E-03
kpoint 22 ibnd 17 solve_linter: root not converged 0.427E-03
kpoint 22 ibnd 17 solve_linter: root not converged 0.503E-03
kpoint 22 ibnd 17 solve_linter: root not converged 0.571E-03
kpoint 23 ibnd 17 solve_linter: root not converged 0.108E-01
kpoint 23 ibnd 17 solve_linter: root not converged 0.585E-02
kpoint 23 ibnd 17 solve_linter: root not converged 0.215E-02
kpoint 25 ibnd 17 solve_linter: root not converged 0.344E-03
kpoint 25 ibnd 17 solve_linter: root not converged 0.286E-03
kpoint 25 ibnd 17 solve_linter: root not converged 0.403E-03
kpoint 26 ibnd 16 solve_linter: root not converged 0.654E-01
kpoint 26 ibnd 16 solve_linter: root not converged 0.894E-01
kpoint 26 ibnd 16 solve_linter: root not converged 0.735E-01
kpoint 28 ibnd 17 solve_linter: root not converged 0.393E-03
kpoint 28 ibnd 17 solve_linter: root not converged 0.399E-03
kpoint 28 ibnd 17 solve_linter: root not converged 0.337E-03
kpoint 29 ibnd 18 solve_linter: root not converged 0.199E-01
kpoint 29 ibnd 18 solve_linter: root not converged 0.147E-01
kpoint 29 ibnd 18 solve_linter: root not converged 0.197E-01
kpoint 30 ibnd 17 solve_linter: root not converged 0.235E-01
kpoint 30 ibnd 17 solve_linter: root not converged 0.245E-01
kpoint 30 ibnd 17 solve_linter: root not converged 0.217E-01
kpoint 31 ibnd 19 solve_linter: root not converged 0.106E-02
kpoint 31 ibnd 19 solve_linter: root not converged 0.801E-03
kpoint 31 ibnd 19 solve_linter: root not converged 0.910E-03
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = -0.2313E-17 0.0000E+00
Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
--
Dong Xu
State Key Lab of Metastable Mat. Sci. & Tech.
Yanshan University
Qinhuangdao, 066004
HeBei, CHINA
--
Dong Xu
State Key Lab of Metastable Mat. Sci. & Tech.
Yanshan University
Qinhuangdao, 066004
HeBei, CHINA
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