Dear PWSCF users/developers, I have used PWSCF to perform a non self-consistent calculations on a WO2 system. (Input details are attached below.) For kpoints sampling, I use a uniform k-mesh, for example, 5x5x5 or 6x6x6. Although each time the calculations finish without any problem, the kpoints that are practically used are different from those specified in the input file.
For 5x5x5=125, the output file prints 205 kpoints, and for 6x6x6=216, the actual and applied number of kpoints equals 312. As I understand from the manual, if the number of kpoints is not enough, it is increased automatically by the software (please correct me if that's wrong.) Now my question is: how could I specify the k-meshing such that the same mesh would be used in the calculations as in the input file? Thanks in advance. Masoud ================= Masoud Aryanpour, PhD Baker Lab Cornell University Ithaca, NY EMAIL: ma526(at)cornell(dot)edu TEL: 607-255-3681 =================== ---------------------------------------------------------------- Input for 6x6x6 mesh &control calculation = 'nscf' restart_mode= 'from_scratch' prefix ='W4O8' , pseudo_dir ='/home/PW/PW_pseudo' , outdir ='/home/tmp/' , / &system ibrav = 0 , celldm(1) = 0 , nat = 12 , ntyp = 2 , nbnd = 75 , occupations = 'smearing' degauss = 0.01, ecutwfc = 30 , / &electrons electron_maxstep = 200 diagonalization = 'david' mixing_mode = 'plain' conv_thr = 1.0d-8 mixing_beta = 0.7 / CELL_PARAMETERS cubic 8.6808909655 0.0000000000 0.0000000000 0.0000000000 8.6808909655 0.0000000000 0.0000000000 0.0000000000 11.1800724827 ATOMIC_SPECIES W 184.0 W.pw91-nsp-van.UPF O 16.0 O.pw91-van_ak.UPF ATOMIC_POSITIONS angstrom W 0.0000000000 0.0000000000 0.0000000000 W 0.0000000000 0.0000000000 2.9581200000 W 2.2968650000 2.2968650000 1.4790600000 W 2.2968650000 2.2968650000 4.4371800000 O 1.3462650656 1.3462650656 0.0000000000 O 3.2474649344 3.2474649344 0.0000000000 O 3.6622465973 0.9314834027 1.4790600000 O 0.9314834027 3.6622465973 1.4790600000 O 1.3462650656 1.3462650656 2.9581200000 O 3.2474649344 3.2474649344 2.9581200000 O 3.6622465973 0.9314834027 4.4371800000 O 0.9314834027 3.6622465973 4.4371800000 K_POINTS crystal 216 0.00000000 0.00000000 0.00000000 4.629630e-03 0.00000000 0.00000000 0.16666667 4.629630e-03 0.00000000 0.00000000 0.33333333 4.629630e-03 0.00000000 0.00000000 0.50000000 4.629630e-03 0.00000000 0.00000000 0.66666667 4.629630e-03 ... ... ------------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080723/8f8da55b/attachment.htm
