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- From: "张�s" <zhangting1980323@gmail.com>
- To: forum@abinit.org, "Xavier Gonze" <gonze@pcpm.ucl.ac.be>
- Subject: my input file
- Date: Fri, 16 Feb 2007 19:35:50 +0800
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Sorry, my input file is here. It will break down in dataset 3, when reading WFQ or WFK files. The ecut is set to 1.0 Ha, for a quick test.
-----------------------------------------------------------------------
ndtset 3
#Set 1 : ground state self-consistency
# irdwfk1 1
getwfk1 0
kptopt1 1 # Automatic generation of k points, taking
# into account the symmetry
nqpt1 0 # Cancel default
tolvrs1 4.0d-18 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default
prtden1 1
######################################################################## Q1
#set 2 : non-self calculation fot K (k+q)
kptopt2 3
nqpt2 1
qpt2 0.0 0.0 0.36 #-0.33333333E+00 0.66666667E+00 0.00000000E+00
# shiftk2 0.0 0.0 0.063281250 #- 0.33333333E+00 0.66666667E+00 0.50000000E+00
getden2 1
iscf2 -3
rfphon2 0
tolvrs2 0.0
tolwfr2 4.0d-22
#Sets 5 : Finite-wave-vector phonon calculations (defaults for all datasets)
nqpt3 1
qpt3 0.0 0.0 0.36 #-0.33333333E+00 0.66666667E+00 0.00000000E+00
getwfk3 1
getwfq3 2
kptopt3 3
rfphon3 1
rfatpol3 2 6
rfdir3 1 1 1
tolvrs3 1.0d-9
#######################################################################
#Common input variables
# nqpt 1
# getwfk 1
# kptopt 3
# rfphon 1
# rfatpol 2 6
# rfdir 1 1 1
# tolvrs 1.0d-9
##################################################
acell 2.8345891875E+01 2.8345891875E+01 4.6286641047E+00
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
xred -4.7282657355E-02 -2.2262741680E-01 2.5000000000E-01
4.7282657355E-02 -2.2262741680E-01 2.5000000000E-01
9.2603660415E-02 -2.0790105486E-01 -2.5000000000E-01
1.6910716567E-01 -1.5231565077E-01 -2.5000000000E-01
1.9711685495E-01 -1.1376312154E-01 2.5000000000E-01
2.2633888965E-01 -2.3826521875E-02 2.5000000000E-01
2.2633888965E-01 2.3826521875E-02 -2.5000000000E-01
1.9711685495E-01 1.1376312154E-01 -2.5000000000E-01
1.6910716567E-01 1.5231565077E-01 2.5000000000E-01
9.2603660415E-02 2.0790105486E-01 2.5000000000E-01
4.7282657355E-02 2.2262741680E-01 -2.5000000000E-01
-4.7282657355E-02 2.2262741680E-01 -2.5000000000E-01
-9.2603660415E-02 2.0790105486E-01 2.5000000000E-01
-1.6910716567E-01 1.5231565077E-01 2.5000000000E-01
-1.9711685495E-01 1.1376312154E-01 -2.5000000000E-01
-2.2633888965E-01 2.3826521875E-02 -2.5000000000E-01
-2.2633888965E-01 -2.3826521875E-02 2.5000000000E-01
-1.9711685495E-01 -1.1376312154E-01 2.5000000000E-01
-1.6910716567E-01 -1.5231565077E-01 -2.5000000000E-01
- 9.2603660415E-02 -2.0790105486E-01 -2.5000000000E-01
mkmem 0
prtvol 1
ntypat 1 # There are two types of atom
znucl 6 # The keyword "znucl" refers to the atomic number of the
natom 20 # There are 4 atoms
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 # The first is of type 1 (Al), the second is of type 2 (As).
nband 52
ixc 1 # LDA Teter Pe.. parametrization
occopt 3
tsmear 0.001
ecut 1.0 # Maximal kinetic energy cut-off, in Hartree
ngkpt 1 1 16
nshiftk 1 # Use one copy of grid only (default)
shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid
iscf 7 # Self-consistent calculation, using algorithm 5
nstep 1 # Maximal number of SCF cycles
diemac 12.0 # Although this is not mandatory, it is worth to
diemix 0.5
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- my input file, 张�s, 02/18/2007
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