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- From: xd0533@163.com
- To: forum@abinit.org
- Subject: phonon calculate on the basis of PAW calculations
- Date: Thu, 1 Nov 2007 03:59:26 +0100
dear abinit usersC
there is a bug in my output file.it reads ghdr_check: BUG -
-P-0000 input fform= 2 differs from disk file fform= 0.h
i donft know how to do in the next step.could you do me a favor? It is my
input file:
ndtset 9
pawprtvol1 0
pawprtvol 3
#Dataset 1 : usual self-consistent calculation
kptopt 1 # Kpoint option ( default 0.0 )
nshiftk 1 # Number of shifts of k point grids
shiftk 0.0 0.0 0.5 # These shifts will be the same for all grids
ngkpt 3 3 4 # Number of grid points for k points generation
prtden1 1 # Print the density, for use by dataset 2
tolvrs 8.0d-10 # Tolerance on the difference of total energy
getwfk1 1
getwfk -1
prtwf 1
iscf 17
nline 8
tsmear 0.01
occopt 1
nband 60
# spgroup 194
#Definition of the unit cell
acell 12.74053353 12.74053353 10.85836631
rprim sqrt(0.75) -1/2 0
0 1 0
0 0 1
ntypat 3 # There is only one type of atom
znucl 56 22.2 16 # The atomic number of the type(s) of atom
natom 10 # There are two atoms
typat 1 1 2 2 3 3 3 3 3 3 # They both are of type 1, that is,
Silicon.
xred: 1/3 2/3 3/4
2/3 1/3 1/4
0.0 0.0 0.0
0.0 0.0 1/2
1/6 1/3 1/4
-1/3 -1/6 1/4
1/6 -1/6 1/4
-1/6 -1/3 3/4
1/3 1/6 3/4
-1/6 1/6 3/4
xred+ 0 0 0
0 0 0
0.005 0.0025 0
-0.005 -0.0025 0
0 0 0.00125
0 0 -0.0025
0 0 0.00125
0 0 0.00125
0 0 -0.0025
0 0 0.00125
ecut 20 # Maximal kinetic energy cut-off, in Hartree
pawecutdg 45
nstep 100 # Maximal number of SCF cycles
diemac 9 # Macroscopic dielectric constant diemac of the system
usepawu1 0
usepawu 1
lpawu -1 2 -1
upawu 0 0.166 0
jpawu 0 0.0184 0
Thanks a lot!
B&R
xd
- phonon calculate on the basis of PAW calculations, xd0533, 11/01/2007
- Re: [abinit-forum] phonon calculate on the basis of PAW calculations, Matthieu Verstraete, 11/01/2007
- Re: [abinit-forum] phonon calculate on the basis of PAW calculations, Matteo Giantomassi, 11/01/2007
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