Hi
try to remove the % from the path.
Pietro
On 18/07/19 15:21, Hildebrand, Mariana wrote:
Dear all,
I have been facing issues with a phonon calculation in the gamma point
on a 10x10 graphene supercell for two weeks now and am running out of
ideas.
For varioys reasons, I am obliged to run a phonon calculation in the
gamma point on this large 10x10 supercell.
I compiled quantum espresso version 6.3 on a crayXC40 machine and both
the pw.x and ph.x executables work perfectly well for a smaller test
system (a 5x5 graphene supercell).
For my 10x10 supercell, the pw.x executable works, however, for the
ph.x executable I keep getting the following error:
ERROR(FoX)
Could not open file
/global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data-file-schema.xml
- not a valid URI
Even though, the xml file is where it is supposed to be and in the
correct format.
I also tried version 6.2.1 and obtain the same error. Then I compiled
version 6.3. configured with - - no xml as previously discussed in the
forum but it does not change anything.
Furthermore, I tried to increase the RAM and played with the level of
parallelisation (the number of requested nodes and cpus per node).
My input file for the ph.x executable is:
Normal modes for graphene
&inputph
tr2_ph=1.0d-12,
prefix='test',
recover=.true.,
amass(1)=12.010,
outdir='/global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc'
epsil=.false.,
fildyn='dmat.5x5'
/
0.0 0.0 0.0
As I said, it works perfectly well for my smaller test system (the 5x5
graphene supercell).
I also tried to remove the recover=.true. keyword but it does not
change anything.
Any help would be much appreciated.
Best wishes,
Mariana.
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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
