How to calculate phonon at wavevector q = 1/3 0 0 of HCP structure

I am calculating the phonon spectrum in TiSe2. It is HCP structure. I want to know how to calculate the phonon at q= 1/3 0 0 of this structure.
the following is my input file. Thank you.

Crystalline TiSe2 : computation of the phonon spectrum

ndtset 22
#Set 1 : ground state self-consistency

getwfk1 0 # Cancel default
kptopt1 1 # Automatic generation of k points, taking
# into account the symmetry
nqpt1 0 # Cancel default
tolvrs1 1.0d-18 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default

ecutsm1 0.5
dilatmx1 1.05

#Q vectors for all datasets

#Complete set of symmetry-inequivalent qpt chosen to be commensurate

with kpt mesh so that only one set of GS wave functions is needed.

#Generated automatically by running GS calculation with kptopt=1,

nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set

file as qpt set. Set nstep=1 so only one iteration runs.

   nqpt   1            # One qpt for each dataset (only 0 or 1 allowed)
                     # This is the default for all datasets and must
                     #  be explicitly turned off for dataset 1.
   qpt2   0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
   qpt3   0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
   qpt4   0.25000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
   qpt5   1/3  0.00000000000000D+00  0.00000000000000D+00
   qpt6   0.50000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
   qpt7   0.25000000000000D+00  0.25000000000000D+00  0.00000000000000D+00
   qpt8   1/3   1/3  0.00000000000000D+00
   qpt9   0.00000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
   qpt10   0.25000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
   qpt11  1/3  0.00000000000000D+00  0.25000000000000D+00
   qpt12   0.50000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
   qpt13 -0.25000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
   qpt14 -1/3  0.00000000000000D+00  0.25000000000000D+00
   qpt15  0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
   qpt16  1/3  1/3  0.25000000000000D+00
   qpt17  0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
   qpt18  0.25000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
   qpt19  1/3  0.00000000000000D+00  0.50000000000000D+00
   qpt20  0.50000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
   qpt21  0.25000000000000D+00  0.25000000000000D+00  0.50000000000000D+00
   qpt22  1/3  1/3  0.50000000000000D+00

#Set 2 : Response function calculation of d/dk wave function

iscf2   -3         # Need this non-self-consistent option for d/dk

kptopt2 2 # Modify default to use time-reversal symmetry
rfphon2 0 # Cancel default
rfelfd2 2 # Calculate d/dk wave function only
tolwfr2 1.0d-15 #-22 Use wave function residual criterion instead

#Set 3 : Response function calculation of Q=0 phonons and electric field pert.

getddk3 2 # d/dk wave functions from last dataset
kptopt3 2 # Modify default to use time-reversal symmetry
rfelfd3 3 # Electric-field perturbation response only

#Sets 4-15 : Finite-wave-vector phonon calculations (defaults for all datasets)

getwfk 1 # Use GS wave functions from dataset1
kptopt 3 # Need full k-point set for finite-Q response
rfphon 1 # Do phonon response
rfatpol 1 3 # Treat displacements of all atoms
rfdir 1 1 1 # Do all directions (symmetry will be used)
tolvrs 1.0d-8 # This default is active for sets 3-10

#####################################################################
#Definition of the unit cell
acell 6.697189 6.697189 12.6498
rprim 1 0 0 # In tutorials 1 and 2, these primitive vectors
-1/2 0.8660254037844387 0 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
0 0 1 # that is, the default.

#Definition of the atom types
ntypat 2 # There is only one type of atom
znucl 22 34 # The keyword “znucl” refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the “files” file must correspond
# to the type(s) of atom. Here, the type are Ti and Se.
pp_dirpath “$ABI_PSPDIR” # This is the path to the directory were
# pseudopotentials for tests are stored
#pseudos “JTH-LDA-atomicdata-1.1/ATOMICDATA/Ti.LDA_PW-JTH.xml, JTH-LDA-atomicdata-1.1/ATOMICDATA/Se.LDA_PW-JTH.xml”
pseudos “JTH-PBE-atomicdata-1.1/ATOMICDATA/Ti.GGA_PBE-JTH.xml, JTH-PBE-atomicdata-1.1/ATOMICDATA/Se.GGA_PBE-JTH.xml”
# Name and location of the pseudopotential

#Definition of the atoms
natom 3 # There are three atoms
typat 1 2 2 # The first is of type 1 (Ti), the second is the type 2 (Se)ey both are of type 1, that is, Silicon.
xred 0.0 0.0 0.0
1/3 2/3 0.2312
2/3 1/3 0.7688

#Gives the number of band, explicitely (do not take the default)
nband 20
vdw_xc 6

#Definition of the planewave basis set
ecut 20.0 # Maximal kinetic energy cut-off, in Hartree
pawecutdg 35.0
pawxcdev 0
occopt 7
tsmear 0.001

#Definition of the k-point grid
#kptopt 1
# Option for the automatic generation of k points, taking
# into account the symmetry
ngkpt 8 8 8 # This is a 2x2x2 grid based on the primitive vectors
nshiftk 1 # of the reciprocal space (that form a BCC lattice !),
# repeated four times, with different shifts :
shiftk 0.0 0.0 0.5
# In cartesian coordinates, this grid is simple cubic, and
# actually corresponds to the
# so-called 4x4x4 Monkhorst-Pack grid

#Definition of the SCF procedure
nstep 500 # Maximal number of SCF cycles
#toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
# This value is way too large for most realistic studies of materials
diemac 12.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the “dielng” input variable section.
# Here, we follow the prescription for bulk silicon.

Hi Quingping,

your question is not very clear - the input file looks fine, and dtset5 is qpt = 1/3 0 0, so if you run, it should produce the phonons there. If you then compile all the DDB files with mrgddb and run abipy or anaddb it will give you the full band structure… Note that the K point is at 1/3 1/3 0 in your setting with a 120 degree lattice vector angle, in case that’s what you are looking for.

You use a k-grid which is not a multiple of 3, this is inefficient if you want a phonon q-grid which contains K. You are doing 6 6 4 qpts? then try ngkpt 12 12 8 - you also need to converge this for the DFPT phonon run. If the q are a sub-grid of the k then you don’t need to calculate the WFQ wave functions separately.

TiSe2 is hexagonal, but not HCP (which is hex compact).

In passing, it is safer to use kptopt 3 in all of the DFPT cases, including Gamma. For SOC or some other cases with or without inversion symmetry there can be problems.

These should be set for all dtset, not just 1:

  • ecutsm1 0.5 dilatmx1 1.05

Otherwise the basis set of plane waves changes from dtset to dtset, introducing errors. Just remove the “1” suffixes.

1 Like

Hi, Mverstra,
Thank you so much for your response. I used your suggestion to calculate my project. 6 6 4 qpts are used but this time I get disruption at qpt4 0.250 0.00 0.00. The following is result from log file at end.

— !ERROR
src_file: m_inwffil.F90
src_line: 467
mpi_rank: 0
message: |
The file TiSe2_DFPTo_DS1_WFK cannot be used to start the
present calculation. It was asked that the wavefunctions be accurate, but
at least one of the k points could not be generated from a symmetrical one.
dksqmax= 2.064387E-04
Action: check your wf file and k point input variables
(e.g. kptopt or shiftk might be wrong in the present dataset or the preparatory one.
abinit_abort: decision taken to exit. Check above messages for more info

I also use your suggestion remove the “1” suffixes of ecutsm1 0.5 dilatmx1 1.05 but I can not get convergence results. The following is from abo file
== DATASET 2 ==================================================================

  • mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)

— !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 3, nkpt: 144, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2182, }
cutoff_energies: {ecut: 20.0, pawecutdg: 35.0, }
electrons: {nelect: 2.40000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-04, }
meta: {optdriver: 1, rfelfd: 2, }

mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.

Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.6582858 0.0000000 0.0000000 G(1)= 0.1501888 0.0867115 0.0000000
R(2)= -3.3291429 5.7662446 0.0000000 G(2)= 0.0000000 0.1734231 0.0000000
R(3)= 0.0000000 0.0000000 11.3825780 G(3)= 0.0000000 0.0000000 0.0878536
Unit cell volume ucvol= 4.3701479E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.

Coarse grid specifications (used for wave-functions):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 50
ecut(hartree)= 22.050 => boxcut(ratio)= 2.07807

Fine grid specifications (used for densities):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 64
ecut(hartree)= 38.588 => boxcut(ratio)= 2.01072

-inwffil : will read wavefunctions from disk file TiSe2_DFPTo_DS1_WFK

==> initialize data related to q vector <==

The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 4
2) idir= 2 ipert= 4
3) idir= 3 ipert= 4

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


Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.


-inwffil : will read wavefunctions from disk file TiSe2_DFPTo_DS1_WFK

dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 2.400000E+01 and 2.400000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0

— !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 500, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }

 iter   2DEtotal(Ha)        deltaE(Ha) residm    vres2

-ETOT 1 -31.131658422912 -3.113E+01 4.476E-01 0.000E+00
ETOT 2 -31.147425617858 -1.577E-02 3.983E-02 0.000E+00
ETOT 3 -31.147675573548 -2.500E-04 2.824E-02 0.000E+00
ETOT 4 -31.147695390000 -1.982E-05 2.824E-02 0.000E+00
ETOT 5 -31.147699395342 -4.005E-06 2.824E-02 0.000E+00
ETOT 6 -31.147700533406 -1.138E-06 2.824E-02 0.000E+00
ETOT 7 -31.147700912619 -3.792E-07 2.824E-02 0.000E+00
ETOT 8 -31.147701056317 -1.437E-07 2.824E-02 0.000E+00
ETOT 9 -31.147701116108 -5.979E-08 2.824E-02 0.000E+00
ETOT 10 -31.147701143152 -2.704E-08 2.824E-02 0.000E+00
ETOT 11 -31.147701156164 -1.301E-08 2.824E-02 0.000E+00
ETOT 12 -31.147701162766 -6.601E-09 2.824E-02 0.000E+00
ETOT 13 -31.147701166243 -3.478E-09 2.824E-02 0.000E+00
ETOT 14 -31.147701168135 -1.892E-09 2.824E-02 0.000E+00
ETOT 15 -31.147701169188 -1.053E-09 2.824E-02 0.000E+00
ETOT 16 -31.147701169786 -5.977E-10 2.824E-02 0.000E+00
ETOT 17 -31.147701170130 -3.439E-10 2.824E-02 0.000E+00
ETOT 18 -31.147701170330 -2.005E-10 2.824E-02 0.000E+00
ETOT 19 -31.147701170448 -1.181E-10 2.824E-02 0.000E+00
ETOT 20 -31.147701170518 -7.001E-11 2.824E-02 0.000E+00
ETOT 21 -31.147701170560 -4.172E-11 2.824E-02 0.000E+00
ETOT 22 -31.147701170585 -2.518E-11 2.824E-02 0.000E+00
ETOT 23 -31.147701170601 -1.522E-11 2.824E-02 0.000E+00
ETOT 24 -31.147701170610 -9.283E-12 2.824E-02 0.000E+00
ETOT 25 -31.147701170615 -5.535E-12 2.824E-02 0.000E+00
ETOT 26 -31.147701170619 -3.453E-12 2.824E-02 0.000E+00
ETOT 27 -31.147701170621 -2.103E-12 2.824E-02 0.000E+00
ETOT 28 -31.147701170622 -1.258E-12 2.824E-02 0.000E+00
ETOT 29 -31.147701170623 -7.816E-13 2.824E-02 0.000E+00
ETOT 30 -31.147701170624 -5.116E-13 2.824E-02 0.000E+00
ETOT 31 -31.147701170624 -2.558E-13 2.824E-02 0.000E+00
ETOT 32 -31.147701170624 -1.883E-13 2.824E-02 0.000E+00
ETOT 33 -31.147701170624 -1.457E-13 2.824E-02 0.000E+00
ETOT 34 -31.147701170624 -4.263E-14 2.824E-02 0.000E+00
ETOT 35 -31.147701170624 -1.776E-14 2.824E-02 0.000E+00
ETOT 36 -31.147701170624 -4.263E-14 2.824E-02 0.000E+00
ETOT 37 -31.147701170624 -4.619E-14 2.824E-02 0.000E+00
ETOT 38 -31.147701170624 2.132E-14 2.824E-02 0.000E+00
ETOT 39 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 40 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 41 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 42 -31.147701170624 -3.197E-14 2.824E-02 0.000E+00
ETOT 43 -31.147701170624 2.487E-14 2.824E-02 0.000E+00
ETOT 44 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 45 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 46 -31.147701170624 -2.842E-14 2.824E-02 0.000E+00
ETOT 47 -31.147701170624 2.132E-14 2.824E-02 0.000E+00
ETOT 48 -31.147701170624 3.197E-14 2.824E-02 0.000E+00
ETOT 49 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 50 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 51 -31.147701170624 -2.132E-14 2.824E-02 0.000E+00
ETOT 52 -31.147701170624 3.908E-14 2.824E-02 0.000E+00
ETOT 53 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 54 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 55 -31.147701170624 2.132E-14 2.824E-02 0.000E+00
ETOT 56 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 57 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 58 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 59 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 60 -31.147701170624 1.066E-14 2.824E-02 0.000E+00
ETOT 61 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 62 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 63 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 64 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 65 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 66 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 67 -31.147701170624 1.421E-14 2.824E-02 0.000E+00
ETOT 68 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 69 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 70 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 71 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 72 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 73 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 74 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 75 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 76 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 77 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 78 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 79 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 80 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 81 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 82 -31.147701170624 2.842E-14 2.824E-02 0.000E+00
ETOT 83 -31.147701170624 -3.553E-14 2.824E-02 0.000E+00
ETOT 84 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 85 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 86 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 87 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 88 -31.147701170624 1.066E-14 2.824E-02 0.000E+00
ETOT 89 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 90 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 91 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 92 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 93 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 94 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 95 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 96 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 97 -31.147701170624 -1.066E-14 2.824E-02 0.000E+00
ETOT 98 -31.147701170624 1.066E-14 2.824E-02 0.000E+00
ETOT 99 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 100 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 101 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 102 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 103 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 104 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 105 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 106 -31.147701170624 1.066E-14 2.824E-02 0.000E+00
ETOT 107 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 108 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 109 -31.147701170624 -1.066E-14 2.824E-02 0.000E+00
ETOT 110 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 111 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 112 -31.147701170624 -1.066E-14 2.824E-02 0.000E+00
ETOT 113 -31.147701170624 1.066E-14 2.824E-02 0.000E+00
ETOT 114 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 115 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 116 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 117 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 118 -31.147701170624 -1.066E-14 2.824E-02 0.000E+00
ETOT 119 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 120 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 121 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 122 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 123 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 124 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 125 -31.147701170624 1.066E-14 2.824E-02 0.000E+00
ETOT 126 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 127 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 128 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 129 -31.147701170624 1.066E-14 2.824E-02 0.000E+00
ETOT 130 -31.147701170624 -1.776E-14 2.824E-02 0.000E+00
ETOT 131 -31.147701170624 1.066E-14 2.824E-02 0.000E+00
ETOT 132 -31.147701170624 -1.066E-14 2.824E-02 0.000E+00
ETOT 133 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 134 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 135 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 136 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 137 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 138 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 139 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 140 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 141 -31.147701170624 1.421E-14 2.824E-02 0.000E+00
ETOT 142 -31.147701170624 -1.421E-14 2.824E-02 0.000E+00
ETOT 143 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 144 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 145 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 146 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 147 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 148 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 149 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 150 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 151 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 152 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 153 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 154 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 155 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 156 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 157 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 158 -31.147701170624 -1.066E-14 2.824E-02 0.000E+00
ETOT 159 -31.147701170624 1.776E-14 2.824E-02 0.000E+00
ETOT 160 -31.147701170624 -7.105E-15 2.824E-02 0.000E+00
ETOT 161 -31.147701170624 3.553E-15 2.824E-02 0.000E+00
ETOT 162 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
ETOT 163 -31.147701170624 -1.066E-14 2.824E-02 0.000E+00
ETOT 164 -31.147701170624 7.105E-15 2.824E-02 0.000E+00
ETOT 165 -31.147701170624 -3.553E-15 2.824E-02 0.000E+00
ETOT 166 -31.147701170624 0.000E+00 2.824E-02 0.000E+00
I attached the two file
Thank you again.
Best wish,
Qingping
TiSe2_DFPT.abo (82.1 KB)
log.txt (2.1 MB)

Hello again, sorry I didn’t see you had answered back here.

for the tolwfr issue this has in principle been fixed in a recent distribution: the wfk residues were not correctly filtered before looking for the maximum. In any event you can probably converge safely on the 2DEtotal: the SCF cycle looks fine.

For the first issue on the DS1_WFK file the warning means that the kpt grid used to produce it is not the same as that requested in the DFPT run (perhaps shiftk? or the qpt leads to k+q points which are not in the original k grid)