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....@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien-requ...@zeus.theochem.tuwien.ac.at, wien@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@Peeyush-PC:~/WIEN2k/case$ mv case.klist_fbz case.klist_fbz_old
peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.klist_ibz case.klist_ibz_old
peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.outputkgenhf case.outputkgenhf_old
peeyush@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@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@Peeyush-PC:~/WIEN2k/case$
Regards
Peeyush Kumar Kamlesh
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