Overview the K_POINTS in input file, I don't see any problem in it. But I have 2 wondering points: 1. Have you run scf for your system yet? If yes, you can find Fermi energy level for the metal system. 2. You are consider ibrav =0, why you put cosAB, cosAC or cosBC
So, the solution is run with "scf" first, then run with "bands", More detail let see in example01. Good luck, Linh > Dear Friends, > ?? > I am trying to calculate the band structure of GeNW using PWScf. My input > file is below when I submit this job I got the error message ???can???t > read the k-points???. Can anyone please help me to overcome this problem > and also how to get the Fermi Energy? Thanks a lot. > ?? > ?? > &CONTROL > ???????????????????????????????? calculation = 'bands', > ?????????????????????????????? restart_mode = 'from_scratch', > ?????????????????????????????????????????? prefix = 'h-genw' > ?????????????????????????????????????????? outdir = > '/Scratch/ihpcalam/h-genw/', > ?????????????????????????????????? pseudo_dir = > '/Scratch/ihpcalam/pseudo/' > ??/ > ??&SYSTEM > ???????????????????????????????????????????? ibrav = 0, > ???????????????????????????????????????????????????? A = 31.00 , > ???????????????????????????????????????????????????? B = 31.00 , > ???????????????????????????????????????????????????? C = 11.55 , > ???????????????????????????????????????????? cosAB = 0 , > ???????????????????????????????????????????? cosAC = 0 , > ???????????????????????????????????????????? cosBC = 0 , > ???????????????????????????????????????????????? nat = 112, > ?????????????????????????????????????????????? ntyp = 2, > ???????????????????????????????????????? ecutwfc = 30.00, > ???????????????????????????????? occupations = 'smearing' , > ??/ > ??&ELECTRONS > ?????????????????????????????????????? conv_thr = 1.0d-6 > ???????????????????????????????? mixing_mode = 'plain' > ???????????????????????????????? mixing_beta = 0.7 > ???????????????????????? diagonalization = 'david' > ??/ > &IONS > ?? ion_dynamics = 'damp', > ?? pot_extrapolation = "second_order", > ?? wfc_extrapolation = "second_order", > / > &CELL > cell_dynamics = 'damp-pr' , > press_conv_thr = 0.1 , > / > CELL_PARAMETERS cubic > ???? 0.999364983???? 0.000000228???? 0.000000624 > ???? 0.000000228???? 0.999363704?? -0.000000544 > ???? 0.000000232?? -0.000000202???? 0.371528245 > ATOMIC_SPECIES > ???? Ge???? 72.61000?? Ge.pbe-paw_kj.UPF > ?????? H?????? 1.00794?? H.pbe-paw_kj.UPF > ATOMIC_POSITIONS angstrom > Ge?????????? 12.801794970?? 12.801763793???? 1.439416230 > Ge?????????? 12.877095227?? 10.747187971???? 2.816319487 > Ge???????????????????????? ????????????????????????????????? > ?????????????????????????????????????????????????????????????????????????????? > ?????????????????????????????????????????????????????????????????????????????? > ?? > K_POINTS > 28 > ???? 0.0 0.0 0.0 1.0 > ???? 0.0 0.0 0.1 1.0 > ???? 0.0 0.0 0.2 1.0 > ???? 0.0 0.0 0.3 1.0 > ???? 0.0 0.0 0.4 1.0 > ???? 0.0 0.0 0.5 1.0 > ???? 0.0 0.0 0.6 1.0 > ???? 0.0 0.0 0.7 1.0 > ???? 0.0 0.0 0.8 1.0 > ???? 0.0 0.0 0.9 1.0 > ???? 0.0 0.0 1.0 1.0 > ???? 0.0 0.0 0.0 1.0 > ???? 0.0 0.1 0.1 1.0 > ???? 0.0 0.2 0.2 1.0 > ???? 0.0 0.3 0.3 1.0 > ???? 0.0 0.4 0.4 1.0 > ???? 0.0 0.5 0.5 1.0 > ???? 0.0 0.6 0.6 1.0 > ???? 0.0 0.7 0.7 1.0 > ???? 0.0 0.8 0.8 1.0 > ???? 0.0 0.9 0.9 1.0 > ???? 0.0 1.0 1.0 1.0 > ???? 0.0 0.0 0.0 1.0 > ???? 0.1 0.1 0.1 1.0 > ???? 0.2 0.2 0.2 1.0 > ???? 0.3 0.3 0.3 1.0 > ???? 0.4 0.4 0.4 1.0 > ???? 0.5 0.5 0.5 1.0 > ?? > ?? > Warm regardsSk Mahasin Alam > > M. Pharm (JU) > PhD student > School of Chemical and Biomedical Engineering > Nanyang Technological University > Sinpapore > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real" ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
