Hello, I sent the following request one week ago, and have no answer. I would appreciate any help. Thanks Eduardo
On Sat, 12 Mar 2005, Eduardo Ariel Menendez P wrote: > > 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 > ?u?oa, Santiago > Chile > Phone: 56+2+678 74 11 > http://fisica.ciencias.uchile.cl/~emenendez/ >
