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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