ypp: unable to generate bands along high symmetry points
Posted: Mon Sep 12, 2022 5:53 pm
Dear Yambo Developers/Users
I have done QP calculations in YAMBO. I have followed the Yambo CECAM2021 guidelines.
There was no issue in calculating the QP energies, however when I try to generate the bandstructure with the Yambo using the command.
$ypp -F gw_bands.in -J out.FULL -C BAND_STR
(I have run the QP calculations as
$yambo -F gw_ppa.in -J out.FULL -C HR_out.FULL
)
I am getting the error message as
<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 288.0000
<---> :: Temperature : 0.000000 [eV]
<---> :: Lattice factors : 16.17700 16.17700 29.00035 [a.u.]
<---> :: K points : 108
<---> :: Bands : 300
<---> :: Symmetries : 8
<---> :: RL vectors : 1025597
<---> [04] K-point grid
<---> :: Q-points (IBZ): 108
<---> :: X K-points (IBZ): 108
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] Reciprocal space
<---> [05.04] K-grid lattice
<---> Grid dimensions : 7 10 10
<---> [05.05] Energies & Occupations
<02s> [06] Interpolation tool
<02s> [06.01] Special Points for the Unknown lattice
<02s> [WARNING]Unknown lattice unit cell
<02s> [06.02] Circuit analyzer/generator
<02s> Number of Q/K-points in the circuit : 133
<02s> [06.03] Interpolation@work: Circuit
<02s> [INTERPOLATION] Number of shells: 1889
<02s> Interpolation@E_K_PATH (star) |########################################| [100%] --(E) --(X)
<02s> Interpolation@E_K_PATH (H fill) |########################################| [100%] --(E) --(X)
<03s> Interpolate@E_K_PATH Fourier |########################################| [100%] --(E) --(X)
<03s> [INTERPOLATION@E_K_PATH] Errors: Max, Avg, Avg_rel = 1.34110451E-06 1.06923054E-07 8.72427656E-04
<03s> Interpolate@E_K_PATH Fourier |########################################| [100%] --(E) --(X)
<03s> [06.04] Fermi Levels
<03s> Fermi Level (BUILT-in bands) : 3.122215 [eV]
<03s> [06.05] Bands output
<03s> Generating output for interpolated bandsforrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
Image PC Routine Line Source
ypp 00000000013690CE Unknown Unknown Unknown
ypp 00000000013A28D1 Unknown Unknown Unknown
ypp 00000000005C1E85 Unknown Unknown Unknown
ypp 000000000066DDD9 Unknown Unknown Unknown
ypp 000000000061B92C Unknown Unknown Unknown
ypp 00000000004985D6 Unknown Unknown Unknown
ypp 000000000042474B Unknown Unknown Unknown
ypp 000000000041DC75 Unknown Unknown Unknown
ypp 0000000000407A6B Unknown Unknown Unknown
ypp 000000000066EC78 Unknown Unknown Unknown
ypp 0000000000405BC5 Unknown Unknown Unknown
libc-2.17.so 00002AEBE3B2CC05 __libc_start_main Unknown Unknown
ypp 00000000004059E9 Unknown Unknown Unknown
I am getting this error only when I try to generate the QP band structure for my own system, which has 32 atoms.
I have run the tutorial for the hBN bulk system where I could generate the QP and LDA band structures successfully.
The report files and input files are attached in a zip folder.
I will be highly grateful for any help.
I have done QP calculations in YAMBO. I have followed the Yambo CECAM2021 guidelines.
There was no issue in calculating the QP energies, however when I try to generate the bandstructure with the Yambo using the command.
$ypp -F gw_bands.in -J out.FULL -C BAND_STR
(I have run the QP calculations as
$yambo -F gw_ppa.in -J out.FULL -C HR_out.FULL
)
I am getting the error message as
<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 288.0000
<---> :: Temperature : 0.000000 [eV]
<---> :: Lattice factors : 16.17700 16.17700 29.00035 [a.u.]
<---> :: K points : 108
<---> :: Bands : 300
<---> :: Symmetries : 8
<---> :: RL vectors : 1025597
<---> [04] K-point grid
<---> :: Q-points (IBZ): 108
<---> :: X K-points (IBZ): 108
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] Reciprocal space
<---> [05.04] K-grid lattice
<---> Grid dimensions : 7 10 10
<---> [05.05] Energies & Occupations
<02s> [06] Interpolation tool
<02s> [06.01] Special Points for the Unknown lattice
<02s> [WARNING]Unknown lattice unit cell
<02s> [06.02] Circuit analyzer/generator
<02s> Number of Q/K-points in the circuit : 133
<02s> [06.03] Interpolation@work: Circuit
<02s> [INTERPOLATION] Number of shells: 1889
<02s> Interpolation@E_K_PATH (star) |########################################| [100%] --(E) --(X)
<02s> Interpolation@E_K_PATH (H fill) |########################################| [100%] --(E) --(X)
<03s> Interpolate@E_K_PATH Fourier |########################################| [100%] --(E) --(X)
<03s> [INTERPOLATION@E_K_PATH] Errors: Max, Avg, Avg_rel = 1.34110451E-06 1.06923054E-07 8.72427656E-04
<03s> Interpolate@E_K_PATH Fourier |########################################| [100%] --(E) --(X)
<03s> [06.04] Fermi Levels
<03s> Fermi Level (BUILT-in bands) : 3.122215 [eV]
<03s> [06.05] Bands output
<03s> Generating output for interpolated bandsforrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
Image PC Routine Line Source
ypp 00000000013690CE Unknown Unknown Unknown
ypp 00000000013A28D1 Unknown Unknown Unknown
ypp 00000000005C1E85 Unknown Unknown Unknown
ypp 000000000066DDD9 Unknown Unknown Unknown
ypp 000000000061B92C Unknown Unknown Unknown
ypp 00000000004985D6 Unknown Unknown Unknown
ypp 000000000042474B Unknown Unknown Unknown
ypp 000000000041DC75 Unknown Unknown Unknown
ypp 0000000000407A6B Unknown Unknown Unknown
ypp 000000000066EC78 Unknown Unknown Unknown
ypp 0000000000405BC5 Unknown Unknown Unknown
libc-2.17.so 00002AEBE3B2CC05 __libc_start_main Unknown Unknown
ypp 00000000004059E9 Unknown Unknown Unknown
I am getting this error only when I try to generate the QP band structure for my own system, which has 32 atoms.
I have run the tutorial for the hBN bulk system where I could generate the QP and LDA band structures successfully.
The report files and input files are attached in a zip folder.
I will be highly grateful for any help.