[Pw_forum] wrong total_weight in matdyn.x

[Uri Argaman]

Dear QE users and devalopers
I do a phonon calculation of pure titanium in orthorhombic phase with 4
atoms in the unit cell:
ibrav=  8
Ti      -0.000000000   0.110000000   0.250000000    0   0   0
Ti      -0.000000011  -0.103719384   0.749999888
Ti       0.500000007   0.610015023   0.250000018
Ti       0.499999990   0.396287113   0.749999901

The calculation succeed when I run it with: ecut=50 and ecutrho=500 (I use
ultrasoft PP). When I increase the cutoff to ecut=50 and ecutrho=500 and
don't change anything else I got this error in the from matdyn:
     Error in routine frc_blk (1):
     wrong total_weight

Relaxation to 1000 kbar work good and the stress is:
      total   stress  (Ry/bohr**3)                               (kbar)
P= 1000.04
   0.00679839   0.00000000   0.00000000       1000.08      0.00      0.00
   0.00000000   0.00679814   0.00000000          0.00   1000.04      0.00
   0.00000000   0.00000000   0.00679787          0.00      0.00   1000.00

What is the problem?

Thank you very much
Uri Argaman
Ben-Gurion university
Israel
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140914/c6479eda/attachment.html>