Hi; I think QE does not read all the kpoints names. What you can do is: 1.
Best regards; Mona Asadi Namin Graduate student Center for simulational physics University of Georgia -------------------------------------- Email:[email protected]<mailto:[email protected]>u<mailto:[email protected]> Phone: +1-215-906-23-92 ________________________________ From: users <[email protected]> on behalf of Satyasiban Dash ph19d005 <[email protected]> Sent: Tuesday, July 21, 2020 12:34 PM To: Quantum ESPRESSO users Forum <[email protected]> Subject: [QE-users] error in k point card [EXTERNAL SENDER - PROCEED CAUTIOUSLY] i took out k points for Al using Xcrysden this is input &CONTROL title = 'band structure of Al' , calculation = 'bands', restart_mode = 'from_scratch' , outdir = './out' , pseudo_dir = './' , prefix = 'al' , verbosity = 'default', / &SYSTEM ibrav = 2, celldm(1) = 7.5000000000, nat = 1, ntyp = 1, ecutwfc = 15.0000000000, nosym = .false. , nbnd = 8, ! occupations = 'smearing', ! smearing = 'gaussian', / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98000 Al.pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS alat Al 0.000000000 0.000000000 0.000000000 K_POINTS {crystal_b} 8 0 0 0 10 gG 0 0 -4 10 L -3 -3 -6 10 K -4 -2 -6 10 W -4 0 -4 10 X -2 2 -4 10 W -3 0 3 10 K 0 0 -4 10 L 0 0 0 10 gG this is output task # 0 from card_kpoints : error # 1 error while reading crystal k points please help..
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