Dear colleagues,
I was trying to get out U and J using cRPA. Can someone please take a look at the problem I am facing (described below).
— !WARNING
src_file: m_sigma_driver.F90
src_line: 3498
message: |
Problem while computing the fundamental and direct gap (likely metal). Will replace gw_qprange=0 with gw_qprange=1
…
— !ERROR
src_file: m_sigma_driver.F90
src_line: 3636
mpi_rank: 0
message: |
k-point [-8.3333E-02, -8.3333E-02, -8.3333E-02] not in the list of k points treated in the preparatory SCF run.
Change kptgw, or shiftk of previous run.
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 18
Reduced coordinates and weights :
1) 8.33333333E-02 8.33333333E-02 8.33333333E-02 0.03704
2) 2.50000000E-01 8.33333333E-02 8.33333333E-02 0.07407
3) 4.16666667E-01 8.33333333E-02 8.33333333E-02 0.07407
4) 2.50000000E-01 2.50000000E-01 8.33333333E-02 0.03704
5) 4.16666667E-01 2.50000000E-01 8.33333333E-02 0.07407
6) 4.16666667E-01 4.16666667E-01 8.33333333E-02 0.03704
7) 8.33333333E-02 8.33333333E-02 2.50000000E-01 0.03704
8) 2.50000000E-01 8.33333333E-02 2.50000000E-01 0.07407
9) 4.16666667E-01 8.33333333E-02 2.50000000E-01 0.07407
10) 2.50000000E-01 2.50000000E-01 2.50000000E-01 0.03704
11) 4.16666667E-01 2.50000000E-01 2.50000000E-01 0.07407
12) 4.16666667E-01 4.16666667E-01 2.50000000E-01 0.03704
13) 8.33333333E-02 8.33333333E-02 4.16666667E-01 0.03704
14) 2.50000000E-01 8.33333333E-02 4.16666667E-01 0.07407
15) 4.16666667E-01 8.33333333E-02 4.16666667E-01 0.07407
16) 2.50000000E-01 2.50000000E-01 4.16666667E-01 0.03704
17) 4.16666667E-01 2.50000000E-01 4.16666667E-01 0.07407
18) 4.16666667E-01 4.16666667E-01 4.16666667E-01 0.03704
Together with 16 symmetry operations and time-reversal symmetry
yields 216 points in the full Brillouin Zone.
Does this number (216) need to be a multiple of nkpt==18 points?
Here is the part of the input file
ndtset 4
jdtset 1 2 3 4
paral_kgb 0
prtvol 10
pawprtvol 3
############ Parameters common to all DATASETS#############
nstep 500
nline 5 #Number of LINE minimisations
nnsclo 5 #Number of Non-Self Consistent LOops
tolvrs 1.0d-12
occopt 3 #OCCupation OPTion
tsmear 300 K #Temperature of SMEARing
ngkpt 6 6 6
nshiftk 1
shiftk 0.5 0.5 0.5
istwfk *1
nband 35
ecut 35
pawecutdg 42
pawoptosc 2
usepawu 1
lpawu -1 2 -1
jpawu 0.0 0.0 0.0 eV
upawu 0.0 0.0 0.0 eV
dmatpuopt 1
ucrpa 1
tolvrs1 1.0d-15
############ SECOND DATASET######
getden2 -1
iscf2 -2
nbandkss2 -1
kssform2 3
nbdbuf2 4
tolwfr2 1.0d-18
usedmft2 1
dmftbandi2 17
dmftbandf2 21
############ THIRD DATASET###############
optdriver3 3
gwcalctyp3 2
getwfk3 -1
ecuteps3 5.0
nfreqre3 1
freqremax3 10 eV
freqremin3 0 eV
nfreqim3 0
ucrpa_bands3 17 21
gwpara3 1
############ FOURTH DATASE############
gwmem4 01
optdriver4 4
getwfk4 2
getscr4 3
ecutsigx4 30.0
nfreqsp4 1
freqspmax4 10 eV
freqspmin4 0 eV
nkptgw4 0
mqgrid4 1001
mqgriddg4 1001
gwpara4 2