Sorry I hit the send button mistakenly. Hi;
I think QE does not read all the kpoints names. What you can do is: 1. in Xcrysden, open the k path in the "tools" tab. You will see the reciprocal space of your crystal. 2. Find out what are the high symmetry points of your crystal by searching the point group. 3. Then by clicking on every points in the reciprocal space (in Xcrysden), you will see the kpoints in crystal format. 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: Mona Asadinamin <[email protected]> Sent: Tuesday, July 21, 2020 2:09 PM To: Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] error in k point card 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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