[Pw_forum] hybrid band structure calculation
Davide Tiana
d.tiana at bath.ac.uk
Sun Jun 16 14:21:23 CEST 2013
Hello,
I've tried to calc a band structure using hybrid as suggested
"
Message: 5
Date: Sat, 8 Jun 2013 17:09:31 +0800
From: xirainbow <nkxirainbow at gmail.com>
Subject: Re: [Pw_forum] band structure, can't I use hybrid functional?
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CABBv2WLo+K3peFv5jQRtf0gq33aJtC2TQwpZ3bPe0kppbhAqtQ at mail.gmail.com>
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Dear Davide:
I have a tip to do band calculation for band with HSE
hybrid functional.
1:do scf calculation on a regular k-mesh (for example
4*4*4) and save charge density and wavefunction.
2: write the k mesh by hand: Add additional k points to
the regular k-mesh and set the weight of these k point to zero.
3: do scf calculation again.
"
so after a 1st scf calc I modyfied the input adding:
startingpot='file',
startingwfc='file',
and two kpoints with weight 0:
K_POINTS {crystal}
10
0.2500000 0.2361501 0.0559623 0.2500000
0.2500000 0.2361501 0.1678868 0.2500000
0.2500000 0.2361501 0.2798113 0.2500000
0.2500000 0.2361501 0.3917358 0.2500000
0.2500000 0.2361501 0.5036603 0.2500000
0.2500000 0.2361501 0.6155848 0.2500000
0.2500000 0.2361501 0.7275093 0.2500000
0.2500000 0.2361501 0.8394339 0.2500000
0. 0. 0. 0.
0. 0. .5 0.
the problem is that pw complain and stop to run since:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine exx_grid_init (2):
k + q is not an S*k
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
what have I exactly to do?
Thanks a lot,
Davide
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