Bug report in p2y
Posted: Mon Jan 29, 2018 12:35 pm
Hello,
This is simply a bug report. I'm using Yambo 4.2.0 and q-e-6.0.
It seems that p2y cannot cope with imposing the k-point grid in the nscf step:
However in interfaces/p2y/qexml.F the code is looking for CALL iotk_scan_begin( iunit, "G-VECTORS", IERR=ierr ) and therefore crash.
It does work if you using
instead in the nscf step.
Best,
Samuel
This is simply a bug report. I'm using Yambo 4.2.0 and q-e-6.0.
It seems that p2y cannot cope with imposing the k-point grid in the nscf step:
Indeed, if you do that in QE, it will produce a "charge-density.dat" file that does NOT have G-VECTORS. Also the associated gvector.dat is not created. I believe this is intended in QE...
nosym = .true.
..
K_POINTS crystal
64
0.00000000 0.00000000 0.00000000 1.562500e-02
0.00000000 0.00000000 0.25000000 1.562500e-02
0.00000000 0.00000000 0.50000000 1.562500e-02
0.00000000 0.00000000 0.75000000 1.562500e-02
0.00000000 0.25000000 0.00000000 1.562500e-02
0.00000000 0.25000000 0.25000000 1.562500e-02
0.00000000 0.25000000 0.50000000 1.562500e-02
0.00000000 0.25000000 0.75000000 1.562500e-02
0.00000000 0.50000000 0.00000000 1.562500e-02
0.00000000 0.50000000 0.25000000 1.562500e-02
0.00000000 0.50000000 0.50000000 1.562500e-02
However in interfaces/p2y/qexml.F the code is looking for CALL iotk_scan_begin( iunit, "G-VECTORS", IERR=ierr ) and therefore crash.
It does work if you using
Code: Select all
K_POINTS {automatic}
4 4 4 0 0 0Best,
Samuel