Error in routine kpmq_map (1): k+q does not fall on k-grid

[rkarkee]

Hi all,


I am using EPW v.5.8. I am getting following error.



Using q-mesh file: ./XGYSRZ.dat
WARNING: q-point weigths do not add up to 1 [loadqmesh_serial]
Size of q point mesh for interpolation: 361
Using k-mesh file: ./XGYSRZ.dat
WARNING: k-point weigths do not add up to 1 [loadkmesh_para]
Size of k point mesh for interpolation: 722
Max number of k points per pool: 4

Fermi energy coarse grid = 9.928846 eV

Skipping the first 70 bands:

The Fermi level will be determined with 44.00000 electrons

Fermi energy is calculated from the fine k-mesh: Ef = 7.487638 eV

Warning: check if difference with Fermi level fine grid makes sense

===================================================================

ibndmin = 7 ebndmin = 7.088 eV
ibndmax = 17 ebndmax = 7.887 eV


Number of ep-matrix elements per pool : 8712 ~= 68.06 Kb (@ 8 bytes/ DP)

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine kpmq_map (1):
k+q does not fall on k-grid
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine kpmq_map (1):
k+q does not fall on k-grid
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



As per previous discussion suggests to modify eps5 to eps4 in subroutine ktokpmq in kfold.f90. Is it still the same solution or there has been some modification in latest version?

viewtopic.php?p=4368#p4368
!
! now add the phonon wavevector and check that k+q falls again on the k grid
!
xxk = xxk + DBLE(sign) * xxq
!
xx = xxk(1) * nkc1
yy = xxk(2) * nkc2
zz = xxk(3) * nkc3
in_the_list = ABS(xx - NINT(xx)) <= eps5 .AND. &
ABS(yy - NINT(yy)) <= eps5 .AND. &
ABS(zz - NINT(zz)) <= eps5
IF (.NOT. in_the_list) CALL errore('ktokpmq', 'k+q does not fall on k-grid', 1)
!


My epw1.in is:

&inputepw
prefix = 'hfte5'
outdir = './'
dvscf_dir = './save'

elph = .true.
epwwrite = .true.
epwread = .false.
lpolar = .true.

wannierize = .true.
proj(1) = 'Hf:d'
proj(2) = 'Te:p'
vme='wannier'
nbndsub = 56
bands_skipped='exclude_bands = 1-70, 127-160'
num_iter = 50000
iprint=2

dis_win_max=15
dis_froz_max=13
dis_froz_min = 3
dis_win_min = 3


wdata(1)='bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'X 0.25122543 -0.25122543 0 G 0 0 0'
wdata(4)= 'G 0 0 0 Y 0.24908686 0.24908686 0'
wdata(5)='Y 0.24908686 0.24908686 0 S 0.5003123 -0.00213862 0'
wdata(6)='S 0.5003123 -0.00213862 0 R 0.5003123 -0.00213862 0.49836313'
wdata(7)='R 0.5003123 -0.00213862 0.49836313 Z 0 0 0.49836313'
wdata(8)='Z 0 0 0.49836313 G 0 0 0'
wdata(9)='end kpoint_path'
wdata(10)='bands_plot_format = gnuplot'
wdata(11)='use_ws_distance =T'

fsthick=0.4

band_plot= .false.

filqf = './XGYSRZ.dat'
filkf = './XGYSRZ.dat'

nkf1 = 16
nkf2 = 16
nkf3 = 8
nqf1 = 16
nqf2 = 16
nqf3 = 8
nk1 = 8
nk2 = 8
nk3 = 4
nq1 = 4
nq2 = 4
nq3 = 2
/


Thank you
Best
Rijan Karkee

[stiwari]

Hi Rijan,

Please attach your files in order for us to debug. I am not sure what code is even reading in your case since you are supplying both filkf and nkf. You are supposed to supply either of them but not both.

Best,
Sabya.

[rkarkee]

Hi Sabya,

I removed the filkf and ran only with nkf and got rid of that error. I do have another question. How do I restart my calculation from previously stopped calculation due to time limit.

Best
Rijan

[stiwari]

Hi Rijan,

Depends on which calculation you are trying to restart. If it is some quantity on fine-grid such as transport coefficients, there are tags such as "restart= .true." that can work.
For coarse grid calculation, there is no restart feature at this moment.

Best,
Sabya.