[Pw_forum] matdyn error
Eduardo Ariel Menendez P
emenendez at macul.ciencias.uchile.cl
Sat Mar 12 16:28:47 CET 2005
Hello,
I have calculated a phonon band diagram using a 5x5x1 q-points mesh. It is
slightly different from a published one that was calculated using the
force-constants method using in 1x1x1 supercell (i.e., no supercell at
all). Then, in order to compare, I tried to calculate the phonon band
with ESPRESSO 2.1.2 using a 1x1x1
q-point mesh (i.e. only gamma point.) I generated the force constants
file, which heads
tisic111.fc
3 12 4 5.7778399 0.0000000 5.7640220 0.0000000 0.0000000 0.0000000
1 'Ti ' 43624.5074822987
2 'Si ' 25596.2050112520
3 'C ' 10946.2315865854
1 1 0.0000000 0.0000000 0.0000000
2 1 0.0000000 0.0000000 2.8820110
3 1 0.5000005 0.2886748 0.7810250
4 1 -0.0000005 0.5773506 3.6630360
5 1 -0.0000005 0.5773506 4.9829970
6 1 0.5000005 0.2886748 2.1009860
7 2 0.0000000 0.0000000 1.4410055
8 2 0.0000000 0.0000000 4.3230165
9 3 -0.0000005 0.5773506 0.4161624
10 3 0.5000005 0.2886748 3.2981734
11 3 0.5000005 0.2886748 5.3478596
12 3 -0.0000005 0.5773506 2.4658486
F
1 1 1
1 1 1 1
1 1 1 2.71801440000E-01
.....etc
and then run matdyn with the input
&input
asr=.true.,dos=.false.,ntyp=3,
amass(1)=47.8671,
amass(2)=28.0855,
amass(3)=12.01078,
flfrc='tisic111.fc', flfrq='tisic.freq'
/
459
0.000 0.000 0.000
0.000 0.000 0.00510295
....etc
and matdyn stops with this error
0.900000000000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from frc_blk : error # 1
wrong total_weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
2
What happens here? I tried with the example 06 (AlAs) and only gamma
point, and it works. I also tried to specify a general lattice with
ibrav=14, that is, changing the first line of the force-constant file as
follows
3 12 14 5.7778399 1.0000000 5.7640220 1.0000000 1.0000000 -0.5000000
instead of
3 12 4 5.7778399 0.0000000 5.7640220 0.0000000 0.0000000 0.000000
In this case I found a different error in matdyn:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from q_gen : error # 1
probably nr1,nr2,nr3 too small
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
2
Thanks,
Eduardo
Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Chile
Phone: 56+2+678 74 11
http://fisica.ciencias.uchile.cl/~emenendez/
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