Hi
- to facilitate the convergence with SrTiO3 one has usually to either
increase the number of bands used or use randomly generated starting
wave functions. Try to use occupations = smearing it could help the scf
cycle in the first iterations.
- you are using noncollinear + spinorbit coupling, to make these
calculation converge usually one needs to specify a starting
magnetization in your case, if SrTiO_3 is insulating, you should try to
initialize Ti with starting magnetization ( put it as first species and
then put starting_magnetization = 0.1) even if the Ti d states should
be empty so no final magnetization should be there. Again spin orbit
should only affect very weakly Ti d states which are empty why you do
you need to use spin orbit to compute phono dispersion ?
- try to use occup
- last but just because I spotted it only now the pseudopotential for
Ti isTl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF check that you are not using a
pseudo fot Tallium instead o pseudo for Titanium
hope it helps
regards
Pietro
On 7/29/19 9:07 AM, Che Min Wu wrote:
Dear users,
I am trying to calculate phonon dispersion on SrTiO3 supercell and
SrTiO3 slab with Quantum Espresso and thermo_pw package. However, it
took hours to converge in each iteration of Self-consistent
calculation, some times it even aborted because it used up 100% of CPU.
This is my fist time calculating structure larger than an unit cell,
I am running on a server with 16 intel I5 cpu core and 320GB of RAM. I
ran it with command
mpirun -np 4 $BIN_DIR/thermo_pw.x < srtio3_slab.in
<http://srtio3_slab.in> > srtio3_slab.out
I wonder if it is me doing things wrong, or is it simply impossible to
do these calculation with my computing power.
I have attached my input file , thanks for any reply or suggestion.
Thanks and Regards
Che Min Wu
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
