malloc(): invalid size (unsorted)
Posted: Mon Nov 13, 2023 2:55 pm
Dear developers and users,
I'm running latest version of EPW in qe-7.2 with PAW PPs and considering spin-orbit coupling. I have set "vdw_corr = 'dft-d'" in 'scf' and 'nscf'. The phonon calculation finishes smoothly and has no imaginary frequency. But the EPW code stops just after "Finished reading ifcs" with no error message in epw.out.
There are 24 inequivalent q-points in dyn0. I have tried to reduce the coarse k-mesh in nscf calculation, but the issue persists. There is 256GB of memory single node in the cluster I'm using. So I don't think it's caused by insufficient memory.
I know it's recommended to use NCPP in EPW. Is this issue likely related to the PAW PPS or SOC, or the dft-d correction? Has anyone encountered a similar situation before? I would appreciate some advice.
I'm running latest version of EPW in qe-7.2 with PAW PPs and considering spin-orbit coupling. I have set "vdw_corr = 'dft-d'" in 'scf' and 'nscf'. The phonon calculation finishes smoothly and has no imaginary frequency. But the EPW code stops just after "Finished reading ifcs" with no error message in epw.out.
I find the error message in slurm-jobid.out saying "malloc(): invalid size (unsorted)".Progress kgmap: ########################################
kmaps : 0.07s CPU 0.13s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
Reading interatomic force constants
IFC last 0.0009652
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000618
Imposed crystal ASR
Finished reading ifcs
There are 24 inequivalent q-points in dyn0. I have tried to reduce the coarse k-mesh in nscf calculation, but the issue persists. There is 256GB of memory single node in the cluster I'm using. So I don't think it's caused by insufficient memory.
I know it's recommended to use NCPP in EPW. Is this issue likely related to the PAW PPS or SOC, or the dft-d correction? Has anyone encountered a similar situation before? I would appreciate some advice.