[Wien] Fwd: Error in Parallel HF

[tran at theochem.tuwien.ac.at]

Hi,

The problem is that you ran bandstructure, which produced
a case.vectorhf which can not be used to start a SCF calculation
with HF.

If you saved your calculation before running bandstructure,
then restore it (with restore_lapw) and repeat the steps
("mv", "run_kgenhf_lapw"). Then it should work.

FT

On Monday 2019-10-21 18:27, Peeyush kumar kamlesh wrote:

>Date: Mon, 21 Oct 2019 18:27:28
>From: Peeyush kumar kamlesh <peeyush.physik.rku at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien-request at zeus.theochem.tuwien.ac.at, wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] Fwd: Error in Parallel HF
>
>
>After running bandstructure I have run following commands in terminal to prepare a new k-mesh and Get following error
>
>
>peeyush at Peeyush-PC:~/WIEN2k/case$ mv case.klist_fbz case.klist_fbz_old
>
>peeyush at Peeyush-PC:~/WIEN2k/case$ mv case.klist_ibz case.klist_ibz_old
>
>peeyush at Peeyush-PC:~/WIEN2k/case$ mv case.outputkgenhf case.outputkgenhf_old
>
>peeyush at Peeyush-PC:~/WIEN2k/case$ run_kgenhf_lapw
>
>This script runs 'x kgen' twice and generates equivalent meshes in the IBZ and FBZ.
>
>How many k-points in the full BZ?
>
>If you type 0 you can give 3 integers for nx,ny,nz
>
>9261
>
>24 symmetry operations without inversion
>
>inversion added (non-spinpolarized non-so calculation)
>
>NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>
>length of reciprocal lattice vectors: 1.183 1.183 1.183 21.000 21.000 21.000
>
>286 k-points generated, ndiv= 21 21 21
>
>KGEN ENDS
>
>54.1u 0.0s 0:54.49 99.4% 0+0k 0+80552io 0pf+0w
>
>1 symmetry operations without inversion
>
>NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>
>length of reciprocal lattice vectors: 1.183 1.183 1.183 21.000 21.000 21.000
>
>Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
>
>9261 k-points generated, ndiv= 21 21 21
>
>KGEN ENDS
>
>0.1u 0.0s 0:00.17 94.1% 0+0k 0+11872io 0pf+0w
>
>peeyush at Peeyush-PC:~/WIEN2k/case$ run_lapw -hf -newklist -i 1 -p
>
>hup: Command not found.
>
>LAPW0 END
>
>LAPW0 END
>
>LAPW1 END
>
>LAPW1 END
>
>LAPW1 END
>
>LAPW1 END
>
>LAPW2 - FERMI; weights written
>
>LAPW2 END
>
>LAPW2 END
>
>LAPW2 END
>
>LAPW2 END
>
>SUMPARA END
>
>CORE END
>
>error in read_cnk: wrong case.vectorhf_old
>
>error in read_cnk: wrong case.vectorhf_old
>
>error in read_cnk: wrong case.vectorhf_old
>
>error in read_cnk: wrong case.vectorhf_old
>
>
>> stop error
>
>peeyush at Peeyush-PC:~/WIEN2k/case$
>
>
>Regards
>Peeyush Kumar Kamlesh
>
>
>