Encountering Crashes during Stress Calculations with Hybrid Functionals
Posted: Mon Oct 02, 2023 3:59 pm
Dear Francois,
I am in the process of conducting structure optimizations utilizing various xc functionals, where stress calculations are requisite. However, upon acquainting myself with the test example `test/si4stress` and attempting various hybrid functionals such as PBE0 or HSE, I encounter a crash during the calculation. I am uncertain if there's an error on my part. Attached are the input files for my test:
gs.i:
params.i:
output:
I appreciate your help with this. Looking forward to hearing from you soon.
Best,
Jiawei
I am in the process of conducting structure optimizations utilizing various xc functionals, where stress calculations are requisite. However, upon acquainting myself with the test example `test/si4stress` and attempting various hybrid functionals such as PBE0 or HSE, I encounter a crash during the calculation. I am uncertain if there's an error on my part. Attached are the input files for my test:
gs.i:
Code: Select all
# Si4 ground state
set cell 16 0 0 0 16 0 0 0 16
set ref_cell 18 0 0 0 18 0 0 0 18
species silicon /project/gagalli/jiaweiz/ONCVPSP/xml/Si_ONCV_PBE-1.2.xml
atom Si1 silicon 3.700 -0.100 0.300
atom Si2 silicon -0.100 2.800 -0.200
atom Si3 silicon -3.700 0.100 0.300
atom Si4 silicon -0.100 -2.800 -0.200
strain 0.02 0.04 0.06 0.03 0.05 0.07
params.i
set wf_dyn PSDA
set stress ON
set debug STRESS ON
randomize_wf
set scf_tol 1.e-9
run 0 300
save gs.xml
Code: Select all
set ecut 12
set ecuts 10
set xc HSE
Code: Select all
...
[qbox] <cmd>run 0 300</cmd>
EnergyFunctional: <np0v> 44 </np0v> <np1v> 44 </np1v> <np2v> 44 </np2v>
EnergyFunctional: vft->np012(): 85184
<wavefunction ecut="6.00000000" nspin="1" nel="16" nempty="0">
<cell a="16.320000 0.480000 1.120000"
b="0.480000 16.640000 0.800000"
c="1.120000 0.800000 16.960000"/>
reciprocal lattice vectors
0.387014 -0.009958 -0.025088
-0.009958 0.378710 -0.017206
-0.025088 -0.017206 0.372939
<refcell a="18.000000 0.000000 0.000000"
b="0.000000 18.000000 0.000000"
c="0.00
free(): corrupted unsorted chunks
free(): corrupted unsorted chunks
Best,
Jiawei