[QE-users] error of band-structure calculations with tpiba_c
Jibiao Li
jibiaoli at foxmail.com
Wed Sep 7 10:32:19 CEST 2022
Dear Giovanni,
When I set all weights to 1.0, the calculation gave the error below
K_POINTS tpiba_c
3
0.0 0.0 0.0 1.0
0.5 0.0 0.0 1.0
0.0 0.5 0.0 1.0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Any idea to remove this error?
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
------------------ Original ------------------
From: "Quantum ESPRESSO users Forum" <giovanni.cantele at spin.cnr.it>;
Date: Wed, Sep 7, 2022 04:19 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Subject: Re: [QE-users] error of band-structure calculations with tpiba_c
Dear Jibiao Li,
I'm not very sure but I think that in specifying the k points in any format weights are mandatory even if not used.
As specified in the documentation
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514
In a non-scf calculation, weights do not affect the results.
If you just need eigenvalues and eigenvectors (for instance,
for a band-structure plot), weights can be set to any value
(for instance all equal to 1).
So, it is understood that you can set all weights to 1.0 or any other value for band structure calculations, but you must
specify some value.
Giovanni
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home
Il giorno mer 7 set 2022 alle ore 09:03 Jibiao Li <jibiaoli at foxmail.com> ha scritto:
Dear All,
I am trying to do calculations for band-structure contour plots by using tpiba_c, but the calculation stopped and give an error below:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% t
ask # 9 from card_kpoints : error # 1
end of file while reading tpiba k points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Something wrong with my input format below?
K_POINTS tpiba_c
3
0.0 0.0 0.0
0.5 0.0 0.0
0.0 0.5 0.0
I look forward to receiving your solution.
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
&CONTROL
calculation = 'nscf' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
prefix = 'top' ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 6,
celldm(1) = 10.833426245,
celldm(3) = 4.5,
nat = 26,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 451 ,
nspin = 2,
starting_magnetization(1) = -0.1,
starting_magnetization(2) = -0.1,
starting_magnetization(3) = 2.5,
input_dft = 'vdw-df' ,
occupations = 'smearing' ,
degauss = 0.02D0 ,
smearing = 'methfessel-paxton' ,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF
Fe 55.85 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
O 2.8664000000 2.8664000000 9.4012394775
C 2.8664000000 2.8664000000 8.2401634402
C 1.4317679395 1.4317679395 6.1720891643
C 1.4317679395 4.3010320605 6.1720891643
C 4.3010320605 1.4317679395 6.1720891643
C 4.3010320605 4.3010320605 6.1720891643
Fe 0.0000000000 0.0000000000 6.0340426424
Fe 0.0000000000 2.8664000000 6.0179725127
Fe 2.8664000000 0.0000000000 6.0179725127
Fe 2.8664000000 2.8664000000 6.4391387456
Fe 1.4540668643 1.4540668643 4.3300831677
Fe 1.4540668643 4.2787331357 4.3300831677
Fe 4.2787331357 1.4540668643 4.3300831677
Fe 4.2787331357 4.2787331357 4.3300831677
Fe 0.0000000000 0.0000000000 2.8664000000 0 0 0
Fe 0.0000000000 2.8664000000 2.8664000000 0 0 0
Fe 2.8664000000 0.0000000000 2.8664000000 0 0 0
Fe 2.8664000000 2.8664000000 2.8664000000 0 0 0
Fe 1.4332000000 1.4332000000 1.4332000000 0 0 0
Fe 1.4332000000 4.2996000000 1.4332000000 0 0 0
Fe 4.2996000000 1.4332000000 1.4332000000 0 0 0
Fe 4.2996000000 4.2996000000 1.4332000000 0 0 0
Fe 0.0000000000 0.0000000000 0.0000000000 0 0 0
Fe 0.0000000000 2.8664000000 0.0000000000 0 0 0
Fe 2.8664000000 0.0000000000 0.0000000000 0 0 0
Fe 2.8664000000 2.8664000000 0.0000000000 0 0 0
K_POINTS tpiba_c
3
0.0 0.0 0.0
0.5 0.0 0.0
0.0 0.5 0.0
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