I've come across two problems when trying to print the partial densities of states of organically templated vanadium tellurites.
Problem #1:
This is a non-SCF calculation whereby a _DEN file from the SCF calculation done previously is read in. When I include only the inorganic framework I have no problems, however when also including the amine, I get the following message in the log file:
Fortran runtime error: Missing format for FORMATTED data transfer
At line 121 of file hdr_skip.F90 (unit = 12, file = 'mz84o_DOS_AT0004')
Curiously, of the 11 PDOS files I've asked it to output, nine are successfully printed, while those labeled #3 and #9, the first of a group of five oxygens and the first of a group of three carbons, respectively, fail to print. Any idea what's going on? Also, can I trust the nine files that did successfully print? Would a good strategy to simply figure out a way to print the two that didn't separately? My input file is shown below, and the beginning and end of my log file (the original is too big, and the middle gives no help anyways).
Code: Select all
# mz10-84
#
nband 180
iscf -2
irdden 1
prtdos 3
natsph 11
iatsph 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11
ratsph 2.0 2.06 1.52 1.52 1.52 1.52 1.52 1.55 1.7 1.7 1.7
spgroup 14
brvltt -1
spgaxor 1
spgorig 1
#Definition of the unit cell
acell 24.81 9.7604 21.43
#Definition of the atom types
ntypat 6
znucl 23 52 8 7 6 1
mkmem 0
ixc 11
#Definition of the atoms
natrd 20
typat 1 2 3 3 3 3 3 4 5 5 5 6 6 6 6 6 6 6 6 6
xred
0.16343 -0.1682 0.37644
0.04179 -0.22179 0.61710
0.2730 -0.0205 0.3721
0.1765 -0.4401 0.4507
0.1602 -0.3115 0.2167
0.0332 -0.0236 0.2994
0.1031 0.0142 0.5101
0.2667 0.2500 0.6487
0.3639 0.099 0.6424
0.4536 0.279 0.6253
0.4527 0.414 0.5058
0.2115 0.1349 0.6596
0.2723 0.3674 0.7131
0.2551 0.3439 0.5773
0.3575 -0.0216 0.5771
0.3758 0.0047 0.7155
0.5157 0.1768 0.6331
0.4543 0.4098 0.6865
0.4518 0.2841 0.4439
0.3920 0.5200 0.4971
natom 80
ecut 25.0
#Definition of the k-point grid
kptopt 1
ngkpt 6 6 6
nshiftk 1
shiftk 0 0 0
#Definition of the SCF procedure
nstep 100
tolwfr 1e-9
#toldfe 1e-7
diemac 12.0
Problem #2
This occurred during a similar situation, however for this compound the amine-less version runs into problem #1 while the full cell runs into a brand new problem! After reading in the _DEN file, the calculation gives this error in the log file:
-P-0000 rwwf.F90:601:ERROR
-P-0000 Reading option of rwwf. Trying to read
-P-0000 a RF wf record of a wf file, unit= 12
-P-0000 gave iostat=5016. Your file is likely not correct.
-P-0000 Action: check your input wf file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
I don't even know where to start here. My input file is shown below, and my log file has been attached.
Code: Select all
# LAQNIB
#
nband 300
iscf -2
irdden 1
prtdos 3
natsph 10
iatsph 1, 2, 3, 4, 5, 6, 7, 8, 9, 13
ratsph 2.0 2.06 1.52 1.52 1.52 1.52 1.52 1.52 1.55 1.7
spgroup 15
brvltt 4
spgaxor 1
spgorig 1
#Definition of the unit cell
acell 43.03 9.602 21.86
#Definition of the atom types
ntypat 6
znucl 23 52 8 7 6 1
mkmem 0
ixc 11
#Definition of the atoms
natrd 16
typat 1 2 3 3 3 3 3 3 4 6 6 6 5 6 6 6
xred
0.34794 0.09892 0.21123
0.27828 -0.01246 0.41164
0.41833 0.2341 0.25740
0.35169 -0.1961 0.15819
0.35388 0.0047 0.38008
0.23416 -0.2603 0.28988
0.31581 -0.2651 0.54208
0.50000 -0.1561 0.25000
0.42577 -0.4474 0.0325
0.39310 -0.55210 0.02410
0.41210 -0.30460 -0.01450
0.44450 -0.39990 0.11200
0.47190 -0.5902 -0.0075
0.45170 -0.64340 -0.09400
0.48650 -0.74720 0.04270
0.5272 -0.066 0.247
natom 124
chkprim 0
ecut 25.0
#Definition of the k-point grid
kptopt 1
ngkpt 6 6 6
nshiftk 1
shiftk 0 0 0
#Definition of the SCF procedure
nstep 150
#toldfe 1e-7
tolwfr 1e-9
diemac 12.0
Thank you so much for any help you can offer me!
Sincerely,
Sam Blau
