[Pw_forum] how to get wannier_bands.dat

[Wang Riping]

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


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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
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主题: Pw_forum Digest, Vol 105, Issue 9

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Today's Topics:

   1. error becsum PAW calculation (Federico Iori)


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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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