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
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