Thanks for the reply! My replies keep getting flagged as spam… I guess because of the attachments! So I will just paste the input here.
First I run an SCF calculation to get converged density then an NSCF calculation to converge the wavefunctions. Then I do E-field and then phonon perturbations at Gamma (q=0,0,0). All 4 of these calculations run with no errors or warnings! See the input below:
general
ndtset 4
autoparal 1
file I/O
prtwf 0
prtden 1
getwfk 2
getden 1
pp’s
pp_dirpath “/home/ty/pseudo/abi/paw_lda_JTH”
pseudos “Ti.LDA_PW-JTH.xml,O.LDA_PW-JTH.xml”
lattice
ntypat 2
natom 6
typat 1 1 2 2 2 2
znucl 22 8
acell 4.588027812745 4.588027812745 3.003952434907 Angstrom
rprim 1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
xred 0.500000000000 0.500000000000 0.500000000000
0.000000000000 0.000000000000 0.000000000000
0.195467607839 0.804532392161 0.500000000000
0.804532392161 0.195467607839 0.500000000000
0.304532392161 0.304532392161 -0.000000000000
0.695467607839 0.695467607839 0.000000000000
scf control
pawxcdev 0
nstep 200
ecut 1000 eV
pawecutdg 1500 eV
occopt 7
tsmear 0.05 eV
tolvrs 1e-16
mixing
diemac 10.0
diemix 0.7
dielng 1.0
kpoints
ngkpt 4 4 6
nshiftk 1
shiftk 0 0 0
kptopt 3
DFT+U
usepawu 1
lpawu 2 1
upawu 8.00 6.00 eV
jpawu 0.00 0.00 eV
electrons
nband 36
nbdbuf 6
ffts
ngfft 48 48 32
ngfftdg 60 60 40
qpoints – 4x4x6 = 24 qpts
ngqpt 4 4 6
nshiftq 1
shiftq 0 0 0
qptopt 1
respfn
nqpt 1
rfasr 1
rfphon 1
rfatpol 1 6
rfdir 1 1 1
======== ground state ========
gs
kptopt1 1
prtwf1 1
getden1 0
getwfk1 0
rfphon1 0
nqpt1 0
tighten convergence on gs wfk
tolwfr2 1e-20
kptopt2 1
iscf2 -2
prtwf2 1
getwfk2 0
rfphon2 0
nqpt2 0
======== phonons ===========
d/dk at q == 0,0,0
tolwfr3 1e-20
iscf3 -3
prtwf3 1
rfelfd3 2
rfphon3 0
iqpt3 1
pert at q == 0,0,0
getddk4 -1
rfelfd4 3
iqpt4 1
Then I try to run an NSCF calculation at k+q followed by a phonon perturbation at q != 0,0,0. abinit reads the input file and when it reads dataset 2 (the phonon pertubation) it crashes with the error message. Here is the input (it reads GS density and wavefunctions from the Gamma calculation before):
general
ndtset 2
autoparal 1
file I/O
prtwf 0
prtden 1
getwfk_filepath “…/gamma/runo_DS2_WFK”
getden_filepath “…/gamma/runo_DS1_DEN”
pp’s
pp_dirpath “/home/ty/pseudo/abi/paw_lda_JTH”
pseudos “Ti.LDA_PW-JTH.xml,O.LDA_PW-JTH.xml”
lattice
ntypat 2
natom 6
typat 1 1 2 2 2 2
znucl 22 8
acell 4.588027812745 4.588027812745 3.003952434907 Angstrom
rprim 1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
xred 0.500000000000 0.500000000000 0.500000000000
0.000000000000 0.000000000000 0.000000000000
0.195467607839 0.804532392161 0.500000000000
0.804532392161 0.195467607839 0.500000000000
0.304532392161 0.304532392161 -0.000000000000
0.695467607839 0.695467607839 0.000000000000
scf control
pawxcdev 0
nstep 200
ecut 1000 eV
pawecutdg 1500 eV
occopt 7
tsmear 0.05 eV
tolvrs 1e-16
mixing
diemac 10.0
diemix 0.7
dielng 1.0
kpoints
ngkpt 4 4 6
nshiftk 1
shiftk 0 0 0
kptopt 3
DFT+U
usepawu 1
lpawu 2 1
upawu 8.00 6.00 eV
jpawu 0.00 0.00 eV
electrons
nband 36
nbdbuf 6
ffts
ngfft 48 48 32
ngfftdg 60 60 40
qpoints – 4x4x6 = 24 qpts
ngqpt 4 4 6
nshiftq 1
shiftq 0 0 0
qptopt 1
respfn
nqpt 1
rfphon 1
rfatpol 1 6
rfdir 1 1 1
======== phonons ===========
nscf at q != 0,0,0
tolwfr1 1e-20
iscf1 -2
prtwf1 1
rfphon1 0
iqpt1 2
pert at q != 0,0,0
getwfq2 -1
iqpt2 2
The *.abo reports the message:
…
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkdpr: ERROR -
Context : the value of the variable usepawu is 1.
The value of the input variable norm(qpt) is 6.250000000000E-02,
while it must be equal to 0.000000000000E+00.
Action: you should change the input variables norm(qpt) or usepawu.
Checking consistency of input data against itself revealed some problem(s).
So, stopping. The details of the problem(s) are given in the error file or the standard output file (= “log” file).
In parallel, the details might not even be printed there. Then, try running in sequential to see the details.