[Pw_forum] solve_linter: root not converged in Phonon Calculation
yuan liang
yl4ps at virginia.edu
Tue Oct 31 18:28:14 CET 2017
Dear QE users,
I am a beginner in QE and am performing some calculation on phonons of
YVO3 in order to get the phonon dos
I ran SCF first and then did PH.x at a grid of 3*3*2 with 8
irreducible q-vectors.
However in ph.x output file of this specific q-point(0.0,
0.315030085373153, -0.349748181309457E),
I got this error message on mode #12:
*Representation # 12 mode # 12
Self-consistent Calculation
kpoint 1 ibnd 87 solve_linter: root not converged NaN
kpoint 2 ibnd 88 solve_linter: root not converged NaN
kpoint 3 ibnd 89 solve_linter: root not converged NaN
kpoint 4 ibnd 87 solve_linter: root not converged NaN
kpoint 5 ibnd 88 solve_linter: root not converged NaN
kpoint 6 ibnd 89 solve_linter: root not converged NaN
kpoint 7 ibnd 89 solve_linter: root not converged NaN
kpoint 8 ibnd 89 solve_linter: root not converged NaN
kpoint 9 ibnd 89 solve_linter: root not converged NaN
kpoint 10 ibnd 89 solve_linter: root not converged NaN
kpoint 11 ibnd 91 solve_linter: root not converged NaN
kpoint 12 ibnd 93 solve_linter: root not converged NaN
kpoint 13 ibnd 87 solve_linter: root not converged NaN
kpoint 14 ibnd 88 solve_linter: root not converged NaN
kpoint 15 ibnd 87 solve_linter: root not converged NaN
kpoint 16 ibnd 88 solve_linter: root not converged NaN
kpoint 17 ibnd 88 solve_linter: root not converged NaN
kpoint 18 ibnd 89 solve_linter: root not converged NaN
kpoint 19 ibnd 88 solve_linter: root not converged NaN
kpoint 20 ibnd 88 solve_linter: root not converged NaN
kpoint 21 ibnd 89 solve_linter: root not converged NaN
kpoint 22 ibnd 89 solve_linter: root not converged NaN
kpoint 23 ibnd 89 solve_linter: root not converged NaN
kpoint 24 ibnd 89 solve_linter: root not converged NaN
kpoint 25 ibnd 88 solve_linter: root not converged NaN
kpoint 26 ibnd 88 solve_linter: root not converged NaN
kpoint 27 ibnd 89 solve_linter: root not converged NaN
kpoint 28 ibnd 89 solve_linter: root not converged NaN
kpoint 29 ibnd 89 solve_linter: root not converged NaN
kpoint 30 ibnd 89 solve_linter: root not converged NaN
kpoint 31 ibnd 89 solve_linter: root not converged NaN
kpoint 32 ibnd 89 solve_linter: root not converged NaN
kpoint 33 ibnd 89 solve_linter: root not converged NaN
kpoint 34 ibnd 89 solve_linter: root not converged NaN
kpoint 35 ibnd 89 solve_linter: root not converged NaN
kpoint 36 ibnd 89 solve_linter: root not converged NaN
kpoint 37 ibnd 89 solve_linter: root not converged NaN
kpoint 38 ibnd 89 solve_linter: root not converged NaN
kpoint 39 ibnd 93 solve_linter: root not converged NaN
kpoint 40 ibnd 91 solve_linter: root not converged NaN
kpoint 41 ibnd 89 solve_linter: root not converged NaN
kpoint 42 ibnd 91 solve_linter: root not converged NaN
kpoint 43 ibnd 89 solve_linter: root not converged NaN
kpoint 44 ibnd 89 solve_linter: root not converged NaN
kpoint 45 ibnd 89 solve_linter: root not converged NaN
kpoint 46 ibnd 89 solve_linter: root not converged NaN
kpoint 47 ibnd 89 solve_linter: root not converged NaN
kpoint 48 ibnd 89 solve_linter: root not converged NaN
kpoint 49 ibnd 87 solve_linter: root not converged NaN
kpoint 50 ibnd 88 solve_linter: root not converged NaN
kpoint 51 ibnd 89 solve_linter: root not converged NaN
kpoint 52 ibnd 89 solve_linter: root not converged NaN
kpoint 53 ibnd 89 solve_linter: root not converged NaN
kpoint 54 ibnd 89 solve_linter: root not converged NaN
kpoint 55 ibnd 88 solve_linter: root not converged NaN
kpoint 56 ibnd 88 solve_linter: root not converged NaN
kpoint 57 ibnd 89 solve_linter: root not converged NaN
kpoint 58 ibnd 88 solve_linter: root not converged NaN
kpoint 59 ibnd 88 solve_linter: root not converged NaN
kpoint 60 ibnd 89 solve_linter: root not converged NaN
kpoint 61 ibnd 89 solve_linter: root not converged NaN
kpoint 62 ibnd 89 solve_linter: root not converged NaN
kpoint 63 ibnd 89 solve_linter: root not converged NaN
kpoint 64 ibnd 89 solve_linter: root not converged NaN
kpoint 65 ibnd 89 solve_linter: root not converged NaN
kpoint 66 ibnd 89 solve_linter: root not converged NaN
kpoint 67 ibnd 91 solve_linter: root not converged NaN
kpoint 68 ibnd 89 solve_linter: root not converged NaN
kpoint 69 ibnd 91 solve_linter: root not converged NaN
kpoint 70 ibnd 89 solve_linter: root not converged NaN
kpoint 71 ibnd 89 solve_linter: root not converged NaN
kpoint 72 ibnd 89 solve_linter: root not converged NaN*
...(it goes on till the very end with a "*Error in routine broyden
(1):factorization*" error message)
I have searched the mail list and do find some similar problems, but I
couldn't find a working solution for now. Some would suggest that I tweak
the nmix_ph(increase or decrease?), alpha_mix(lower to 0.1) and
tr2_ph(increase), but since the other 7 q-vectors converged well(although
some of them converge very slow) and I need to combine all the data
in outdir/_phprefix.phsave into one directory for the final dynamical
matrix, I'm not sure if I need to redo all the other 7 q-vectors and keep
the three parameters(nmix_ph, alpha_mix, tr2_ph) consistent if I were to
change them for this q-vector.
I attached my input script for both scf and phonon calculation below,.
*1)pw.x input:*
&control
calculation= 'scf',
restart_mode= 'from_scratch',
prefix='YVO3_exc',
pseudo_dir = '...',
outdir= '...',
wf_collect=.true.,
tprnfor=.true., tstress=.true.
/
&system
ibrav = 8,
celldm(1) = 9.9893,
celldm(2) = 1.0581,
celldm(3) = 1.4296,
nat = 20,
ntyp = 3,
ecutwfc = 100,
ecfixed = 60,
qcutz = 20,
q2sigma = 5,
occupations= 'smearing', smearing='gauss', degauss=0.01,
/
&electrons
mixing_beta = 0.1,
mixing_mode = 'plain',
conv_thr = 1.0d-10,
/
&ions
/
&cell
/
ATOMIC_SPECIES
Y 88.906 y_lda_v1.4.uspp.F.UPF
V 50.942 v_lda_v1.4.uspp.F.UPF
O 15.999 o_lda_v1.2.uspp.F.UPF
ATOMIC_POSITIONS crystal
Y 0.976995537 0.075721635 0.250000000
Y 0.023004463 0.924278365 0.750000000
Y 0.476995737 0.424277671 0.750000000
Y 0.523004263 0.575722329 0.250000000
V 0.500000000 1.000000000 -0.000000000
V 0.000000000 0.500000000 1.000000000
V 0.500000000 1.000000000 0.500000000
V -0.000000000 0.500000000 0.500000000
O 0.106387022 0.466777211 0.250000000
O 0.893612978 0.533222789 0.750000000
O 0.606387124 0.033223066 0.750000000
O 0.393612876 0.966776934 0.250000000
O 0.691854045 0.297781009 0.050393568
O 0.308145955 0.702218991 0.949606432
O 0.191854168 0.202219259 0.949606353
O 0.808145832 0.797780741 0.050393647
O 0.308145955 0.702218991 0.550393568
O 0.691854045 0.297781009 0.449606432
O 0.808145832 0.797780741 0.449606353
O 0.191854168 0.202219259 0.550393647
K_POINTS automatic
6 6 4 0 0 0
*2)ph.x input*
Phonons on a grid
&inputph
prefix='YVO3_exc',
outdir='...',
recover=.true.,
ldisp=.true.,
nq1=3,
nq2=3,
nq3=2,
tr2_ph=1.0d-14,
alpha_mix(1)=0.2,
fildyn='YVO3_dyn.G',
start_q=#,
last_q=#,
amass(1)=80.906,
amass(2)=50.942,
amass(3)=15.999,
/
Thank you so much for any suggestion and help,
Best regards,
Yuan Liang
Physics Department
University of Virginia
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