Dear all
I am using QE and BoltzTraP2.
In BoltzTrap2, when trying to interpolate,
btp2 -v interpolate -m 2 -e -0.5 . /xml
I get the following when I run
Value error: inconsistent set of k points
. /xml contains only xml files.
Here are the scf and nscf files.
I got the same error without specifying nosym or noinv.
scf input
#************************************************************************************
#* Generated by cif2cell 1.2.10 2024-11-15 14:49 *
#* T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite
generously. *
#* *
#* CaSi () *
#* Failed to get author information, No journal information *
#************************************************************************************
&control
prefix = 'CaSi',
calculation = 'scf',
tstress = .true
tprnfor = .true
pseudo_dir = './pseudo/',
outdir = './work/',
disk_io = 'low'
wf_collect=.true.
/
&SYSTEM
ibrav = 0
A = 4.55495
nat = 8
ntyp = 2
ecutwfc = 30
ecutrho = 150
occupations = 'smearing'
smearing = 'm-p'
degauss = 0.01
nosym=.true.
noinv=.true.
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
CELL_PARAMETERS {alat}
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 2.347189773857645 0.000000000000000
0.000000000000000 0.000000000000000 0.857395166061341
ATOMIC_SPECIES
Ca 40.07800 ca_pbesol_v1.uspp.F.UPF
Si 28.08500 Si.pbesol-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Ca 0.000000000000000 0.861485640000000 0.250000000000000
Ca 0.500000000000000 0.638514360000000 0.750000000000000
Ca 0.500000000000000 0.361485640000000 0.250000000000000
Ca 0.000000000000000 0.138514360000000 0.750000000000000
Si 0.000000000000000 0.568447610000000 0.250000000000000
Si 0.500000000000000 0.931552390000000 0.750000000000000
Si 0.500000000000000 0.068447610000000 0.250000000000000
Si 0.000000000000000 0.431552390000000 0.750000000000000
K_POINTS {automatic}
6 6 6 1 1 1
nscf input
#************************************************************************************
#* Generated by cif2cell 1.2.10 2024-11-15 14:49 *
#* T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite
generously. *
#* *
#* CaSi () *
#* Failed to get author information, No journal information *
#************************************************************************************
&control
prefix = 'CaSi',
calculation = 'scf',
tstress = .true
tprnfor = .true
pseudo_dir = './pseudo/',
outdir = './work/',
disk_io = 'low'
wf_collect=.true.
/
&SYSTEM
ibrav = 0
A = 4.55495
nat = 8
ntyp = 2
ecutwfc = 30
ecutrho = 150
occupations = 'smearing'
smearing = 'm-p'
degauss = 0.01
nosym=.true.
noinv=.true.
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
CELL_PARAMETERS {alat}
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 2.347189773857645 0.000000000000000
0.000000000000000 0.000000000000000 0.857395166061341
ATOMIC_SPECIES
Ca 40.07800 ca_pbesol_v1.uspp.F.UPF
Si 28.08500 Si.pbesol-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Ca 0.000000000000000 0.861485640000000 0.250000000000000
Ca 0.500000000000000 0.638514360000000 0.750000000000000
Ca 0.500000000000000 0.361485640000000 0.250000000000000
Ca 0.000000000000000 0.138514360000000 0.750000000000000
Si 0.000000000000000 0.568447610000000 0.250000000000000
Si 0.500000000000000 0.931552390000000 0.750000000000000
Si 0.500000000000000 0.068447610000000 0.250000000000000
Si 0.000000000000000 0.431552390000000 0.750000000000000
K_POINTS {automatic}
6 6 6 1 1 1
Kind Regards
QE user
Takashi Yoshizaki
Osaka University
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
