<p>Dear all:<br> I encountered the error message "wrong total_weight" in my phdos calculation with serial matdyn.x. The QE-4.0.2 was compiled with ifort-10.1.015_intal64, lam-7.1.4(and also openmpi-1.2.7) and MKL-10.0.3.020 under RedHat Enterprise Linux Server 5.2 environment. The CPU is Quad-Core AMD Opteron(tm) Processor 2356. The detail information of my calculation are as follows:<br>
I want to obtain the phonon-dos of silicon vacancy (ground state configuration) with Si63 supercell at gamma point. The step-by-step inputfiles are:<br>for scf calculation<br>-------------------<br> &CONTROL<br> calculation = 'scf'<br>
verbosity = 'high'<br> restart_mode = 'from_scratch'<br> pseudo_dir = '/home/pub/pplib/'<br> outdir = '/tmp/'<br> prefix = 'Si-V1'<br> tprnfor = .true.<br> nstep = 200<br>
/<br>&SYSTEM<br> ibrav = 1 <br> celldm(1) = 20.70<br> nat = 63 <br> ntyp = 1<br> occupations = 'smearing'<br> degauss = 0.002<br> smearing = 'mv'<br> ecutwfc = 34<br> /<br>
&ELECTRONS<br> conv_thr = 1.0D-8<br> diagonalization='david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.3<br> /<br>ATOMIC_SPECIES<br> Si 28.0855 Si.pbe-rrkj.UPF<br>ATOMIC_POSITIONS (crystal)<br>
.<br>Si coordinates<br>.<br>etc<br>K_POINTS <br>1<br>0.0 0.0 0.0 1.0<br>-----------------<br>for phonon calcuation:<br>----------------------<br>&INPUTPH<br> amass(1) = 28.0855<br> outdir = '/tmp/'<br> prefix = 'Si-V1'<br>
tr2_ph = 1.0d-12<br> alpha_mix(1) = 0.1<br> iverbosity = 0<br> reduce_io = .true.<br>! recover = .true.<br> fildyn = 'Si-V1.dynG'<br>! epsil = .true.<br> trans = .true.<br>/<br>0.0 0.0 0.0<br>--------------</p>
<p>for the IFC calculation:<br>-----------------------<br>&input<br> fildyn = 'Si-V1.dynG'<br> flfrc = 'Si-V1.fc'<br> zasr = 'crystal'<br>/<br>1 1 1<br>1<br>Si-V1.dynG<br>-----------------<br>
All the above calcualtions finished well. However, the forenamed error message appeared when I calculated the phonon dos with dense q-points.<br>for the phonon dos calculation:<br>-------------------------------<br>&input<br>
flfrc = 'Si-V1.fc'<br> asr = 'crystal'<br> dos = .true.<br> nk1=10, nk2=10, nk3=10<br> deltaE = 0.1<br> fldos = 'Si-V1.phdos-10-0.1'<br> flfrq = 'Si-V1.freq-10-0.1'<br> flvec = 'Si-V1.modes-10-0.1'<br>
ntyp = 1<br> amass(1) = 28.0855<br>/<br>--------------------</p>
<p>The matdyn.x stopped and complained that<br>--------the matdyn.x outfile-----<br> warning: symmetry operation # 34 not allowed. fractional translation:<br> -0.0000387 0.0000000 0.0000387 in crystal coordinates<br>
Norm of the difference between old and new effective charges: 0.00000000000000000000<br>Norm of the difference between old and new force-constants: 0.01586035815826266834<br> 0.833333333333333 <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from frc_blk : error # 1<br> wrong total_weight<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> stopping ...<br>---------------------<br>So, what's wrong with it? code bug or miscompiled?Is something wrong with the input-parameters in my inputfile? I searched the mailist and found nothing could solve the problem. BTW, with the similar calculation, I got optic frequency of 514.4 cm^-1 (expt. 518 cm^-1) at gamma point using the perfect Si64 suprecell. If you would like to test the problem, the Si-V1.dynG can be found at <a href="http://www.divshare.com/download/5725901-c73">http://www.divshare.com/download/5725901-c73</a> due to the froum file limits. Please be patient for 15 seconds adversting when you download it :).<br>
Any ideas are appreciated! Thanks a lot!<br>Best regards!<br> <br>shany<br>Graduate School of Chinese Academy of Sciences </p>