I have read this thread: viewtopic.php?f=14&t=1071&p=4870&hilit=invalid#p4870
But I still cannot perform band-structure interpolation for calculations with SOC included. Maybe someone can let me know if there is another "trick" to force YPP to obey my will...?
so basically I have run the whole thing without SOC and I get amazing band-structures thanks to the h-BN tutorial and yambo (Tool: yambo 4.1.2 rev.14036)
when SOC is switched on (using rel pp generated using ONCV), the GW calculation runs smooth but the interpolation does not work (after removal of TR), the error is
Code: Select all
<---> [01] CPU structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 44.00000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 11.27810 11.27810 11.27810
<---> :: K points : 120
<---> :: Bands : 400
<---> :: Symmetries : 8
<---> :: RL vectors : 138745
<---> [04] K-point grid
<---> :: Q-points (IBZ): 120
<---> :: X K-points (IBZ): 120
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [WARNING]Spatial Inversion not found among the given symmetry list
<---> [05.03] RL shells
<---> [05.04] K-grid lattice
<---> [05.05] Energies [ev] & Occupations
<---> [06] Interpolation tool
<---> Number of K-points in the circuit : 6
<---> [INTERPOLATION] Number of shells: 1538
<---> [INTERPOLATION] Errors: Max, Avg, Avg_rel = 4.02331352E-06 4.12009342E-07 1.51901331E-03
<---> Spinor-factor | | [000%] --(E) --(X)
<20s> Spinor-factor |########################################| [100%] 19s(E) 19s(X)
<20s> Magn-factor | | [000%] --(E) --(X)
<40s> Magn-factor |########################################| [100%] 20s(E) 20s(X)
<40s> [SPN] Kpts covered exactly [o/o]: 38.46154
<40s> [Interpolate] Nighbours : 1
<40s> [Interpolate] Kpts covered [o/o]: 61.53846
<40s> [SPN] Kpts covered exactly [o/o]: 38.46154
<40s> [Interpolate] Nighbours : 1
<40s> [Interpolate] Kpts covered [o/o]: 61.53846
<40s> [MAG] Kpts covered exactly [o/o]: 38.46154
<40s> [Interpolate] Nighbours : 1
<40s> [Interpolate] Kpts covered [o/o]: 61.53846
<40s> [MAG] Kpts covered exactly [o/o]: 38.46154
<40s> [Interpolate] Nighbours : 1
<40s> [Interpolate] Kpts covered [o/o]: 61.53846
<40s> [MAG] Kpts covered exactly [o/o]: 38.46154
<40s> [Interpolate] Nighbours : 1
<40s> [Interpolate] Kpts covered [o/o]: 61.53846[pnel-dft:01605] *** Process received signal ***
[pnel-dft:01605] Signal: Segmentation fault (11)
[pnel-dft:01605] Signal code: Invalid permissions (2)
[pnel-dft:01605] Failing at address: 0x628b0d
[pnel-dft:01605] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x11390)[0x7f60bcaf1390]
[pnel-dft:01605] [ 1] /lib/x86_64-linux-gnu/libc.so.6(+0x14dfed)[0x7f60bc863fed]
[pnel-dft:01605] [ 2] /opt/yambo-4.1.3/bin/ypp[0x501532]
[pnel-dft:01605] [ 3] /opt/yambo-4.1.3/bin/ypp[0x441b40]
[pnel-dft:01605] [ 4] /opt/yambo-4.1.3/bin/ypp[0x4394b6]
[pnel-dft:01605] [ 5] /opt/yambo-4.1.3/bin/ypp[0x40748b]
[pnel-dft:01605] [ 6] /opt/yambo-4.1.3/bin/ypp[0x404a62]
[pnel-dft:01605] [ 7] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0)[0x7f60bc736830]
[pnel-dft:01605] [ 8] /opt/yambo-4.1.3/bin/ypp[0x404e89]
[pnel-dft:01605] *** End of error message ***
Segmentation faultCode: Select all
electrons # [R] Electrons (and holes)
bnds # [R] Bands
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
BANDS_steps=10 # Number of divisions
% INTERPGrid
-1 |-1 |-1 | # Interpolation BZ Grid
%
ShellFac= 20.00000 # The bigger it is a higher number of shells is used
%QPkrange # generalized Kpoint/Band indices
1|120| 40|50|
%
%BKpts # K points of the bands circuit
0.00000 |0.00000 |0.00000 |
0.00000 |0.50000 |0.00000 |
0.50000 |0.50000 |0.00000 |
0.00000 |0.00000 |0.00000 |
0.50000 |0.50000 |0.50000 |
0.00000 |0.50000 |0.00000 |
%I compiled using internal netcdf and for reference I also tried two more versions of yambo/ypp that came with QE 5.4 and QE 6.0; exactly the same problem!
Any hint is very welcome! Thank you for the time and patience here on the board!
Yours,
Chris