[Pw_forum] how to get wannier_bands.dat

[Dmitry Korotin]

Dear Mr. Riping WANG,
to obtain wannier_bands.dat file one should set
plot_bands = .true.
 in the input file for wannier_ham.x

2016-04-11 13:00 GMT+05:00 Wang Riping <wangriping at outlook.com>:
> Dear all,
>
>
> When I set form=amulet in wannier input, the calculation provide hamilto.am and system.am bot it did not provide wannier_bands.dat and original_bands.dat. How to get wannier_bands.dat and original_bands.dat?
>
> Thank you very much.
> Riping Wang
> 2016.4.11
>
>
> *******************************************
> Mr. Riping WANG
> Postdoc
> Center for Superfunctional Materials,
> Advanced Material Research Building(Office-114),
> Ulsan National Institute of Science and Technology,
> UNIST-gil 50, Ulsan 44919, Republic of Korea.
> Tel:(+86) 13693675973
> Email: wangriping at outlook.com
> Website: http://www.unist.ac.kr/
> *******************************************
>
> ________________________________________
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> 发送时间: 2016年4月9日 18:00
> 收件人: pw_forum at pwscf.org
> 主题: Pw_forum Digest, Vol 105, Issue 9
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>    1. error becsum PAW calculation (Federico Iori)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 8 Apr 2016 17:58:19 +0200 (CEST)
> From: Federico Iori <federico.iori at u-psud.fr>
> Subject: [Pw_forum] error becsum PAW calculation
> To: pw_forum at pwscf.org
> Message-ID: <253198194.532550.1460131099440.JavaMail.zimbra at u-psud.fr>
> Content-Type: text/plain; charset="utf-8"
>
> Hi all.
>
> I am doing a calculation on GaAs with PAW pseudo:
>
> Ga.pbe-dn-kjpaw_psl.0.2.UPF
> As.pbe-n-kjpaw_psl.0.2.UPF
>
> and when doing a NSCF run and therefore when QE is supposed to read the .save repository I got this error:
>
> Error in routine read_rho_general (1):
> Reading PAW becsum
>
> I tried with QE 5.2.0 and QE 5.3.0 but with alway the same result.
> >From the source code it seems to me an error in reading the xml files contained in the .save directory....
> but I do not have any idea how to fix it....
>
> any suggestions?
> Thanks in advance.
>
> *****
> Here the input I am using
> &control
> calculation = 'nscf'
> restart_mode='from_scratch',
> prefix='gaas',
> pseudo_dir = '/home/fiori/GaAs/pwscf/pseudo/pseudo_scalarrelativistic_PAW-PBE'
> outdir='./'
> wf_collect=.true.
> /
> &system
> ibrav= 2
> celldm(1) = 10.8828
> nat= 2
> ntyp= 2
> ecutwfc = 50
> nbnd=20
> /
> &electrons
> diagonalization='david'
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> Ga 69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF
> As 74.92 As.pbe-n-kjpaw_psl.0.2.UPF
> ATOMIC_POSITIONS {crystal}
> Ga 0.00 0.00 0.00
> As 0.25 0.25 0.25
> K_POINTS {automatic}
> 24 24 24 0 0 0
>
>
>
>
> Federico IORI
> Marie Curie Fellow
> Laboratoire de Physique des Solides
> B?timent 510 - Rue Andr? Rivi?re
> 91400 Orsay
>
>
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-- 
С уважением,
Дмитрий Коротин

Best regards,
Dr. Dmitry Korotin

Institute of Metal Physics
S. Kovalevskaya, 18
620990 Yekaterinburg
Russia