wrong number of qpoints in GKK file wrt anaddb input

beda · Post by **beda** » Sat May 27, 2017 11:59 am

Dear Users,
What is the correct procedure to find the q points for el-ph calculations and the qpaths in anaddb? The system which I took is two-dimensional buckled Boron. To get a q-points, a ground state calculation was done with kptopt 1 and the ngkpt set to the q-point grid (8 4 1 in my case), then copied the k-points (in total 15 points) as qpt for response calculation. mrggddb and mrggkk wrks normally without problem, but on calling "anaddb", error comes up "--- !ERROR src_file: read_gkk.F90 src_line: 651 mpi_rank: 0 message: |Found wrong number of qpoints in GKK file wrt anaddb input nqpt_anaddb nqpt_gkk = 61".
I am to unable to understand how to obtain correctly the qpoints in the el-ph inputs and consequently qpaths for the anaddb. Any suggestion and help will be appreciated.
********************************************************************************************
teph_1.in

ndtset 34
# DATASET 1 : make ground state wavefunctions and density
tolwfr1 1.0d-14
nline1 8 # This is to expedite the convergence of higher-lying bands
rfphon1 0 # for DS1 do _not_ do perturbation
nqpt1 0 # for DS1 do _not_ do perturbation
prtwf1 1 # need GS wavefunctions for further runs
getwfk1 0
kptopt1 1
# enforce calculation of forces at each SCF step
optforces 1
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 1.25000000E-01 0.00000000E+00 0.00000000E+00
qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt5 3.75000000E-01 0.00000000E+00 0.00000000E+00
qpt6 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt7 0.00000000E+00 2.50000000E-01 0.00000000E+00
qpt8 1.25000000E-01 2.50000000E-01 0.00000000E+00
qpt9 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt10 3.75000000E-01 2.50000000E-01 0.00000000E+00
qpt11 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt12 0.00000000E+00 5.00000000E-01 0.00000000E+00
qpt13 1.25000000E-01 5.00000000E-01 0.00000000E+00
qpt14 2.50000000E-01 5.00000000E-01 0.00000000E+00
qpt15 3.75000000E-01 5.00000000E-01 0.00000000E+00
qpt16 5.00000000E-01 5.00000000E-01 0.00000000E+00
# DS5 get DDK perturbation (stored in GKK matrix element files)
tolwfr17 1.0d-14
qpt17 0.0 0.0 0.0
rfphon17 0
rfelfd17 2
prtwf17 0
# WF on full BZ
tolwfr18 1.0d-14
prtwf18 1
getwfk18 1
nstep18 1
nline18 1
nqpt18 0
rfphon18 0
# Compute the GKK correctly (no gauge problem)
qpt19 0.0 0.0 0.0
prtgkk19 1 # print out gkk files directly
iscf19 -2
tolwfr19 1.0d-14
nstep19 1
nline19 1
getwfk19 18
get1den19 2
qpt20 1.25000000E-01 0.00000000E+00 0.00000000E+00
prtgkk20 1 # print out gkk files directly
iscf20 -2
tolwfr20 1.0d-14
nstep20 1
nline20 1
getwfk20 18
get1den20 3
qpt21 2.50000000E-01 0.00000000E+00 0.00000000E+00
prtgkk21 1
iscf21 -2
tolwfr21 1.0d-14
nstep21 1
nline21 1
getwfk21 18
get1den21 4
qpt22 3.75000000E-01 0.00000000E+00 0.00000000E+00
prtgkk22 1
iscf22 -2
tolwfr22 1.0d-14
nstep22 1
nline22 1
getwfk22 18
get1den22 5
qpt23 5.00000000E-01 0.00000000E+00 0.00000000E+00
prtgkk23 1
iscf23 -2
tolwfr23 1.0d-14
nstep23 1
nline23 1
getwfk23 18
get1den23 6
qpt24 0.00000000E+00 2.50000000E-01 0.00000000E+00
prtgkk24 1
iscf24 -2
tolwfr24 1.0d-14
nstep24 1
nline24 1
getwfk24 18
get1den24 7
qpt25 1.25000000E-01 2.50000000E-01 0.00000000E+00
prtgkk25 1
iscf25 -2
tolwfr25 1.0d-14
nstep25 1
nline25 1
getwfk25 18
get1den25 8
qpt26 2.50000000E-01 2.50000000E-01 0.00000000E+00
prtgkk26 1
iscf26 -2
tolwfr26 1.0d-14
nstep26 1
nline26 1
getwfk26 18
get1den26 9
qpt27 3.75000000E-01 2.50000000E-01 0.00000000E+00
prtgkk27 1
iscf27 -2
tolwfr27 1.0d-14
nstep27 1
nline27 1
getwfk27 18
get1den27 10
qpt28 5.00000000E-01 2.50000000E-01 0.00000000E+00
prtgkk28 1
iscf28 -2
tolwfr28 1.0d-14
nstep28 1
nline28 1
getwfk28 18
get1den28 11
qpt29 0.00000000E+00 5.00000000E-01 0.00000000E+00
prtgkk29 1
iscf29 -2
tolwfr29 1.0d-14
nstep29 1
nline29 1
getwfk29 18
get1den29 12
qpt30 1.25000000E-01 5.00000000E-01 0.00000000E+00
prtgkk30 1
iscf30 -2
tolwfr30 1.0d-14
nstep30 1
nline30 1
getwfk30 18
get1den30 13
qpt31 2.50000000E-01 5.00000000E-01 0.00000000E+00
prtgkk31 1
iscf31 -2
tolwfr31 1.0d-14
nstep31 1
nline31 1
getwfk31 18
get1den31 14
qpt32 3.75000000E-01 5.00000000E-01 0.00000000E+00
prtgkk32 1
iscf32 -2
tolwfr32 1.0d-14
nstep32 1
nline32 1
getwfk32 18
get1den32 15
qpt33 5.00000000E-01 5.00000000E-01 0.00000000E+00
prtgkk33 1
iscf33 -2
tolwfr33 1.0d-14
nstep33 1
nline33 1
getwfk33 18
get1den33 16
# DS12 get the ddk matrix elements on the full grid
prtgkk34 1
rfphon34 0 # no phonons here
rfelfd34 2 # Activate the calculation of the d/dk perturbation
qpt34 0.0 0.0 0.0 # This is a calculation at the Gamma point
iscf34 -3 # The d/dk perturbation must be treated non SC-ly
tolwfr34 1.0d-14 # Must use tolwfr for non-self-consistent calculations
nstep34 1
nline34 1
getwfk34 18
get1den34 17
# general data for all phonon calculations:
prepgkk 1 # flag to calculate all perturbations for el-phon calculations
use_nonscf_gkk 0 # enforce old default and scf-calculate all perturbations
nqpt 1 # 1 qpoint at a time
tolvrs 1.e-8 # tolerance on 2DTE convergence: potential^(1) is what we need
getwfk 1 # all other DS get wf from DS1
prtwf 0
rfatpol 1 2 # all atoms are perturbed
rfdir 1 1 1 # all directions of perturbation
rfphon 1
# Common data for GS and perturbation runs
ngkpt 8 4 1
kptopt 3
ecut 4.0
# Use a centered grid for the kpoints
nshiftk 1
shiftk 0.0 0.0 0.0
# Common data
acell 3*3.0869
rprim
1.000000 0.000000 0.000000
0.000000 1.761988 0.000000
0.000000 0.000000 12.243416
nband 10
# include metallic occupation function with a small smearing
occopt 7
tsmear 0.001
natom 2
typat 1 1
xred
0.500000000 0.000000000 0.521829741
0.000000000 0.500000000 0.478170259
nstep 800
ntypat 1
znucl 5
*********************************************************************************************************
ANADDB_Input
# turn on calculation of the electron-phonon quantities
elphflag 1
nqpath 15
qpath
0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
mustar 0.136
ngqpt 4 2 1
asr 2
dipdip 0
brav 1
nqshft 1
q1shft 0.0 0.0 0.0
ifcflag 1
ifcana 1
ifcout 0
natifc 0
atifc 1 2 3
dieflag 0
eivec 1
nph1l 1
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 1
*********************************************************************************************
Best,
Beda