Dear all,
I encounter a problem when I calculate the phonon frequency of an
orthorhombic lattice, I use 4*4*4 to test, the scf,nscf and phonon
calculations are ok
but when q2r.x begin to run, it crashed, and said "q not allow..."
what's wrong? any suggestions would be appreciated.
the lattice of my system is like this:
--------------------------------
&SYSTEM
ibrav = 8,
A = 2.5383,
B = 2.5126 ,
C = 3.6069 ,
cosAB = 0 ,
cosAC = 0 ,
cosBC = 0 ,
/
K_POINTS AUTOMATIC
4 4 4 0 0 0
------------------------------
I used k-points of a (444) uniform grid of the primertive orthorhombic
lattice to test
qpoints="0.2500000,0.0000000,0.0000000\
0.5000000,0.0000000,0.0000000\
0.0000000,0.2525508,0.0000000\
0.2500000,0.2525508,0.0000000\
0.5000000,0.2525508,0.0000000\
0.0000000,0.5051015,0.0000000\
0.2500000,0.5051015,0.0000000\
0.5000000,0.5051015,0.0000000\
0.0000000,0.0000000,0.1759324\
0.2500000,0.0000000,0.1759324\
0.5000000,0.0000000,0.1759324\
0.0000000,0.2525508,0.1759324\
0.2500000,0.2525508,0.1759324\
0.5000000,0.2525508,0.1759324\
0.0000000,0.5051015,0.1759324\
0.2500000,0.5051015,0.1759324\
0.5000000,0.5051015,0.1759324\
0.0000000,0.0000000,0.3518649\
0.2500000,0.0000000,0.3518649\
0.5000000,0.0000000,0.3518649\
0.0000000,0.2525508,0.3518649\
0.2500000,0.2525508,0.3518649\
0.5000000,0.2525508,0.3518649\
0.0000000,0.5051015,0.3518649\
0.2500000,0.5051015,0.3518649\
0.5000000,0.5051015,0.3518649"
cat > q2r.in <<EOF
&input
nr1=4, nr2=4, nr3=4, zasr=.true., fild='test444.fc'
/
27
test.dynG
dyn.0.2500000,0.0000000,0.0000000
dyn.0.5000000,0.0000000,0.0000000
dyn.0.0000000,0.2525508,0.0000000
dyn.0.2500000,0.2525508,0.0000000
dyn.0.5000000,0.2525508,0.0000000
dyn.0.0000000,0.5051015,0.0000000
dyn.0.2500000,0.5051015,0.0000000
dyn.0.5000000,0.5051015,0.0000000
dyn.0.0000000,0.0000000,0.1759324
dyn.0.2500000,0.0000000,0.1759324
dyn.0.5000000,0.0000000,0.1759324
dyn.0.0000000,0.2525508,0.1759324
dyn.0.2500000,0.2525508,0.1759324
dyn.0.5000000,0.2525508,0.1759324
dyn.0.0000000,0.5051015,0.1759324
dyn.0.2500000,0.5051015,0.1759324
dyn.0.5000000,0.5051015,0.1759324
dyn.0.0000000,0.0000000,0.3518649
dyn.0.2500000,0.0000000,0.3518649
dyn.0.5000000,0.0000000,0.3518649
dyn.0.0000000,0.2525508,0.3518649
dyn.0.2500000,0.2525508,0.3518649
dyn.0.5000000,0.2525508,0.3518649
dyn.0.0000000,0.5051015,0.3518649
dyn.0.2500000,0.5051015,0.3518649
dyn.0.5000000,0.5051015,0.3518649
EOF
$ECHO " transforming C(q) => C(R)...\c"
$Q2R_COMMAND < q2r.in > q2r.out
$ECHO " done"
and the output file of q2r.x is like this:
----------
reading dyn.mat. from file
test.dynG
macroscopic fields = T
6.77491 0.00000 0.00000
0.00000 5.88300 0.00000
0.00000 0.00000 5.92033
na= 1
1.05118 0.00000 0.00000
0.00000 1.32053 0.00000
0.00000 0.00000 1.56316
na= 2
1.76349 0.00000 0.00000
0.00000 0.84508 0.00000
0.00000 0.00000 1.18992
na= 3
-1.88952 0.00000 0.00000
0.00000 -1.55326 0.00000
0.00000 0.00000 -1.58880
na= 4
-1.63859 0.00000 0.00000
0.00000 -1.20512 0.00000
0.00000 0.00000 -1.21948
nqs= 1
q= 0.00000000 0.00000000 0.00000000
reading dyn.mat. from file
dyn.0.2500000,0.0000000,0.0000000
nqs= 2
q= 0.25000000 0.00000000 0.00000000
q= -0.25000000 0.00000000 0.00000000
reading dyn.mat. from file
dyn.0.5000000,0.0000000,0.0000000
nqs= 1
q= 0.50000000 0.00000000 0.00000000
reading dyn.mat. from file
dyn.0.0000000,0.2525508,0.0000000
nqs= 2
q= 0.00000000 0.25255080 0.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from init : error # 1
q not allowed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
-------------------------------------------
best regards,
==============================================
Jian Sun
Physics Dept. of Nanjing University
National Lab. of Solid State Microstructures
22 Hankou Road, Gulou District
Nanjing, Jiangsu Province
210093
China
==============================================
