ERROR: genwf: rkq mismatch
yu pang
Dear BerkeleyGW Developers,
I am facing an issue while running sigma.x with nns subsampling, and I'm getting the following error:
================================================================================
08:26:59 Dealing with k = 0.000000 0.000000 0.000000 1 / 64
================================================================================
Reading vxc.dat
Number of q-points in the irreducible BZ(k) (nrq): 40
Started calculating Sigma with 861 block(s) at 08:26:59.
[ 08:27:00 | 0% ] block 1 / 861.
[ 08:27:07 | 0% ] block 3 / 861, remaining: 2989 s.
[ 08:28:22 | 10% ] block 87 / 861, remaining: 714 s.
[ 08:28:32 | 20% ] block 173 / 861, remaining: 358 s.
ERROR: genwf: rkq mismatch
forrtl: error (76): Abort trap signal
Image PC Routine Line Source
sigma.cplx.x 000000000295BC29 Unknown Unknown Unknown
sigma.cplx.x 000000000295A4FE Unknown Unknown Unknown
sigma.cplx.x 00000000029176B2 Unknown Unknown Unknown
sigma.cplx.x 00000000028B5558 Unknown Unknown Unknown
sigma.cplx.x 00000000028BC652 Unknown Unknown Unknown
libpthread.so.0 00002B9CE47985D0 Unknown Unknown Unknown
libc.so.6 00002B9CE5997207 Unknown Unknown Unknown
libc.so.6 00002B9CE59988F8 Unknown Unknown Unknown
sigma.cplx.x 0000000000409CD0 Unknown Unknown Unknown
sigma.cplx.x 00000000004E1177 Unknown Unknown Unknown
sigma.cplx.x 0000000000558B1D Unknown Unknown Unknown
sigma.cplx.x 0000000000405C36 Unknown Unknown Unknown
libc.so.6 00002B9CE59833D5 Unknown Unknown Unknown
sigma.cplx.x 0000000000405B29 Unknown Unknown Unknown
I'm unsure how to resolve this problem. I have included all relevant input and output files in the appendix for your reference.
I greatly appreciate your assistance and patience!
Best,
Yu Pang
Mauro Del Ben
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yu pang
Dear -M,
Thank you for your prompt response. Following your advice, I have taken the following steps:
- Ensured consistent units (angstroms) for lattice parameters and coordinates in both the kgrid.in and wfn.in files.
- Disabled symmetry by setting nosym = .true. in the wfn.in file.
However, I have encountered the following error when attempting to run epsilon.x:
================================================================================
11:11:19 Dealing with q = 0.000000 0.083333 0.000000 11 / 40
================================================================================
This is a regular non-zero q-point.
Rank of the polarizability matrix (nmtx): 3697
BLACS processor grid: 8 x 8; BLOCKSIZE = 32
Number of k-points in the irreducible BZ(q) (nrk): 31
Started calculation of matrix elements with 403 transition(s) at 11:11:22.
[ 11:11:22 | 0% ] transition 1 / 403.
[ 11:11:22 | 0% ] transition 3 / 403, remaining: 101 s.
ERROR: genwf_mpi: No match for rkq point: 0.083 0.917 0.000 in file WFN
ERROR: genwf_mpi: No match for rkq point: 0.083 0.917 0.000 in file WFN
forrtl: error (76): Abort trap signal
Image PC Routine Line Source
epsilon.cplx.x 0000000002DB7759 Unknown Unknown Unknown
epsilon.cplx.x 0000000002DB602E Unknown Unknown Unknown
epsilon.cplx.x 0000000002D731E2 Unknown Unknown Unknown
epsilon.cplx.x 0000000002D11088 Unknown Unknown Unknown
epsilon.cplx.x 0000000002D18182 Unknown Unknown Unknown
......
I am uncertain about how to resolve this issue. Notably, I used direct coordinates in the wfn.in file but Cartesian coordinates in the kgrid.in. Could this discrepancy be a factor contributing to the error?
I also attempted to calculate epsilon without NNS subsampling (located in the directory bgw/02-epsilon-03_wfnq), but I still received the same error.
For your reference, I have attached all the relevant input and output files. The output of wfn_rho_vxc_info.x for both WFN and WFNq can be found in their respective folders, specifically in wfn_check.out and wfnq_check.out.
I greatly appreciate your assistance in resolving this matter.
Best,
Yu
yu pang
I encountered the same error message when running epsilon.x on both kgrid.in and wfn.in with the same coordinates and lattice parameters, while setting nosym=.true. in wfn.in:
ERROR: genwf_mpi: No match for rkq point:
0.083 0.917 0.000.
I then attempted to use the same coordinates and lattice parameters in both kgrid.in and wfn.in while setting nosym=.false. in wfn.in for epsilon calculations, and it ran successfully. However, when running sigma, I encountered the initial error message again:
ERROR: genwf: rkq mismatch.
I have included the input and output files related to nosym=.true.in the appendix.
Best,
Yu
yu pang
Dear -M,
I am using a 12x12x1 k-grid for the wfn in epsilon calculations and a 18x18x1 k-grid for sigma calculations.
Best,
Yu
yu pang
Hi -M,
Thank you for your response.
Following your advice, I have used the same grid for both epsilon and sigma calculations and have set nosym= .False. in the wfn.in file. Both epsilon and sigma calculations proceed smoothly without any errors.
However, I find myself puzzled by the following issue: When I set nosym= .True. and used the same grid for both epsilon and sigma , I encounter the following error during epsilon calculation:
ERROR: genwf_mpi: No match for rkq point: 0.083 0.917 0.000 in file WFN.
Additionally, based on the example provided at https://github.com/BerkeleyGW/BerkeleyGW-examples/tree/master/DFT/MoS2_SOC, it appears that sigma and epsilon calculations can use different grids. I have followed this example for my previous calculations and have not encountered any errors , but I am uncertain why I am receiving an "ERROR: genwf: rkq mismatch" when using a different k-grid this time.
Do you have any insights on these two issues?
Best,
Yu
yu pang
Hi -M,
Yes, I generated the grid using the kgrid.x utility of BGW. However, I'm not entirely clear on what you mean by "usually by shifting by half the grid for epsilon." Could you please elaborate a bit more? Are you suggesting that if I want to use an 18X18X1 grid to calculate sigma, I should use a 9X9X1 grid for epsilon? Just like the example provided at https://github.com/BerkeleyGW/BerkeleyGW-examples/tree/master/DFT/MoS2_SOC, where it used a 12X12X1 grid for sigma calculations, while the grid used for epsilon was 6X6X1.
Best,
Yu