Dear All,
I am trying to calculate the phonon spectrum of the CuCl2 (monoclinic C2/m) system. I changed the tutorial response fns input files trf2_1.in, trf2_2.in and trf2_5.in based on requirement of my system.It works well. I got the frequency file, in that some negative values values also there. similarly i changed the tutorial input file trf2_6.in based on my system and ran the file. At that time i got some run time error like this:
At line 150 of file band2eps.F90 (unit = 21, file = 'CuCl2-phonon_6.in')
Fortran runtime error: Bad real number in item 3 of list input.
I here listed My input files and source code of band2eps F:90 also:
My Input fule (based on trf2_5)
!Flags
ifcflag 1 ! Interatomic force constant flag
!Wavevector grid number 1 (coarse grid, from DDB)
brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
ngqpt 4 4 4 ! Monkhorst-Pack indices
nqshft 1 ! number of q-points in repeated basic q-cell
q1shft 3*0.0
# natom 6
!Effective charges
asr 1 ! Acoustic Sum Rule. 1 => imposed asymetrically
chneut 1 ! Charge neutrality requirement for effective charges.
!Interatomic force constant info
dipdip 1 ! Dipole-dipole interaction treatment
!Phonon band structure output for band2eps - See note near end for
! dealing with gamma LO-TO splitting issue.
eivec 4 ! generate output files for band2eps (drawing tool for the phonon band structure)
!Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 71 ! number of phonons in list 1
qph1l 0.0000 0.0000 0.0000 1.0 !(gamma point)
0.0375 0.0375 0.0750 1.0
0.0750 0.0750 0.1500 1.0
0.1125 0.1125 0.2250 1.0
0.1500 0.1500 0.3000 1.0
0.1875 0.1875 0.3750 1.0
0.2250 0.2250 0.4500 1.0
0.2625 0.2625 0.5250 1.0
0.3000 0.3000 0.6000 1.0
0.3375 0.3375 0.6750 1.0
0.3750 0.3750 0.7500 1.0 !(K point)
0.3875 0.3875 0.7750 1.0
0.4000 0.4000 0.8000 1.0
0.4125 0.4125 0.8250 1.0
0.4250 0.4250 0.8500 1.0
0.4375 0.4375 0.8750 1.0
0.4500 0.4500 0.9000 1.0
0.4625 0.4625 0.9250 1.0
0.4750 0.4750 0.9500 1.0
0.4875 0.4875 0.9750 1.0
0.5000 0.5000 1.0000 1.0 !(X point)
0.5500 0.5500 1.0000 1.0
0.6000 0.6000 1.0000 1.0
0.6500 0.6500 1.0000 1.0
0.7000 0.7000 1.0000 1.0
0.7500 0.7500 1.0000 1.0
0.8000 0.8000 1.0000 1.0
0.8500 0.8500 1.0000 1.0
0.9000 0.9000 1.0000 1.0
0.9500 0.9500 1.0000 1.0
1.0000 1.0000 1.0000 1.0 !(gamma point)
0.9500 0.9500 0.9500 1.0
0.9000 0.9000 0.9000 1.0
0.8500 0.8500 0.8500 1.0
0.8000 0.8000 0.8000 1.0
0.7500 0.7500 0.7500 1.0
0.7000 0.7000 0.7000 1.0
0.6500 0.6500 0.6500 1.0
0.6000 0.6000 0.6000 1.0
0.5500 0.5500 0.5500 1.0
0.5000 0.5000 0.5000 1.0 !(L point)
0.5000 0.4500 0.5000 1.0
0.5000 0.4000 0.5000 1.0
0.5000 0.3500 0.5000 1.0
0.5000 0.3000 0.5000 1.0
0.5000 0.2500 0.5000 1.0
0.5000 0.2000 0.5000 1.0
0.5000 0.1500 0.5000 1.0
0.5000 0.1000 0.5000 1.0
0.5000 0.0500 0.5000 1.0
0.5000 0.0000 0.5000 1.0 !(X point)
0.5000 0.0250 0.5250 1.0
0.5000 0.0500 0.5500 1.0
0.5000 0.0750 0.5750 1.0
0.5000 0.1000 0.6000 1.0
0.5000 0.1250 0.6250 1.0
0.5000 0.1500 0.6500 1.0
0.5000 0.1750 0.6750 1.0
0.5000 0.2000 0.7000 1.0
0.5000 0.2250 0.7250 1.0
0.5000 0.2500 0.7500 1.0 !(W point)
0.5000 0.2750 0.7250 1.0
0.5000 0.3000 0.7000 1.0
0.5000 0.3250 0.6750 1.0
0.5000 0.3500 0.6500 1.0
0.5000 0.3750 0.6250 1.0
0.5000 0.4000 0.6000 1.0
0.5000 0.4250 0.5750 1.0
0.5000 0.4500 0.5500 1.0
0.5000 0.4750 0.5250 1.0
0.5000 0.5000 0.5000 1.0 !(L point)
!Wavevector list number 2 (Cartesian directions for non-analytic gamma phonons)
!The output for this calculation must be cut-and-pasted into the
! t59_out.freq file to be used as band2eps input to get proper LO-TO
! splitting at gamma. Note that gamma occurrs twice.
nph2l 1 ! number of directions in list 2
qph2l 1.0 0.0 0.0 0.0
# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
symdynmat 1
My input file: (based on trf2_6)
#Input file for 'band2eps.' This data layout must be used, line-by-line.
#number of atoms in a cell :
6
#minimum value, maximum value and number of tics of the vertical axe :
-200.0 400.0 6
#Units : 1 for cm-1, 2 for THz :
1
#Number of lines :
7
#Description of the points in q space :
gamma K X gamma L X W L
#Number of q points for each line :
10 10 10 10 10 10 10
#Scale factor for each line :
1.06066017 0.35355339 1.0 0.86602540 0.86602540 0.5 0.70710678
#COLOR DEFINITION :
#put 1 in place of the atom you want to be colored in
#red
0 0
#green
0 0
#blue
0 0
Source code:
!Read end of input file
read(21,*)
read(21,*) (qname(ii),ii=1,nlines+1)
read(21,*)
read(21,*) (nqptl(ii),ii=1,nlines)
read(21,*)
read(21,*) (scale(ii),ii=1,nlines)
read(21,*)
read(21,*)
read(21,*)
read(21,*) (colorAtom(1,ii),ii=1,natom) # Line 150
read(21,*)
read(21,*) (colorAtom(2,ii),ii=1,natom)
read(21,*)
read(21,*) (colorAtom(3,ii),ii=1,natom)
How can i solve this runtime error. Please anyone can give me some suggestions to solve this problem.
Thanks a lot.
C.Kanagaraj
Run Time error
Moderators: mverstra, joaocarloscabreu