I am a beginer of abinit and I met some problems while doing the elphon.
I did the electron-phonon calculation and when I run the calculation by anaddb , the log file showed that :
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.099 and twall 0.446 sec
Simple Lattice Grid
mkifc9 : will extract the dipole-dipole part,
using ewald9, q0dy3 and nanal9 for every wavevector.
and the calculation was held and didn't go on . The input file of the first step I used was telphon_1.in provided by abinit-6.4.2 and the input files of anaddb step above was the below one
Code: Select all
# turn on calculation of the electron-phonon quantities
elphflag 1
telphint 0 #Technique for ELectron-PHonon INTegration Default:1
# Minimalistic kpoint grid - needed for tetrahedron method
kptrlatt 24 0 0 0 24 0 0 0 24 #K PoinT Reciprocal LATTice Default:9*0
elphsmear 0.01 # This input variable is not relevant in the tetrahedron method case
mustar 0.1
nqpath 6 #Number of Q wavevectors defining a PATH Default : 0
qpath #Q wavevectors defining a PATH Default : qpath(:,:)=0.0
0.0 0.0 0.0 #G
1/2 1/2 1/2 #H
0.0 0.0 1/2 #N
1/4 1/4 1/4 #P
0.0 0.0 0.0 #G
0.0 0.0 1/2 #N
prtdos 1
ng2qpt 12 12 12
prtnest 1 # print the nesting function along the q-path specified by qpath
# Minimalistic qpoint grid
ngqpt 4 4 4
# impose acoustic sum rule in a symmetric way
asr 1
dipdip 1
chneut 1
# bravais lattice necessary
brav 1
# qpt grid
nqshft 1
q1shft 0.0 0.0 0.0
#
ifcflag 1
ifcana 1
# ifc for all atoms?
natifc 0
atifc 1 2 3
# print dielectric matrix with freq dependence
dieflag 0
# print out eigenvectors and symmetrize dyn matrix
eivec 4
#Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 26
qph1l
0.000000 0.000000 0.000000 1.00
0.100000 -0.100000 0.100000 1.00
0.200000 -0.200000 0.200000 1.00
0.300000 -0.300000 0.300000 1.00
0.400000 -0.400000 0.400000 1.00
0.500000 -0.500000 0.500000 1.00
0.400000 -0.400000 0.500000 1.00
0.300000 -0.300000 0.500000 1.00
0.200000 -0.200000 0.500000 1.00
0.100000 -0.100000 0.500000 1.00
0.000000 -0.000000 0.500000 1.00
0.050000 0.050000 0.450000 1.00
0.100000 0.100000 0.400000 1.00
0.150000 0.150000 0.350000 1.00
0.200000 0.200000 0.300000 1.00
0.250000 0.250000 0.250000 1.00
0.200000 0.200000 0.200000 1.00
0.150000 0.150000 0.150000 1.00
0.100000 0.100000 0.100000 1.00
0.050000 0.050000 0.050000 1.00
0.000000 -0.000000 0.000000 1.00
0.000000 -0.000000 0.100000 1.00
0.000000 -0.000000 0.200000 1.00
0.000000 -0.000000 0.300000 1.00
0.000000 -0.000000 0.400000 1.00
0.000000 -0.000000 0.500000 1.00
# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
symdynmat 0Thank you
Shao