Dear QE Users and developers,
My name is Toshiharu Higuchi.
My question is why the values calculated with num=7 have positive and
negative values.
When calculating with num=7, |psi|^2 is output, and I thought only positive
values would be output.
However, in reality, both positive and negative values are output.
Why is this?
Can someone explain?
Below are the pw.in and pp.in files.
Pseudopotential is set to ultrasoft.
Also, spin_component is set to default.
Best regard
Toshiharu Higuchi
【pw.in file】
&CONTROL
title = 'Open-ended_6,0_HCNT230328' ,
calculation = 'scf' ,
restart_mode = 'restart' ,
wf_collect = .true. ,
outdir = '/home/user/tmp/' ,
pseudo_dir = '/home/user/user/espresso-5.0.1/espresso-5.0.
1/pseudo/' ,
prefix = 'Open-ended_6,0_HCNT230328' ,
verbosity = 'high' ,
tstress = .false. ,
tprnfor = .false. ,
tefield = .true. ,
dipfield = .true. ,
lelfield = .false. ,
/
&SYSTEM
ibrav = 8,
A = 20.0 ,
B = 20.0 ,
C = 45.0 ,
nat = 84,
ntyp = 2,
ecutwfc = 26 ,
ecutrho = 156 ,
nbnd = 228,
occupations = 'smearing' ,
starting_spin_angle = .true. ,
degauss = 0.003675 ,
smearing = 'gaussian' ,
nspin = 1 ,
exxdiv_treatment = 'gygi-baldereschi' ,
edir = 3 ,
emaxpos = 0.9 ,
eopreg = 0.2 ,
eamp = 0.014585 ,
nr1 = 36 ,
/
&ELECTRONS
electron_maxstep = 2000,
conv_thr = 1.D-6 ,
mixing_mode = 'plain' ,
mixing_beta = 0.05 ,
/
ATOMIC_SPECIES
C 12.00000 C.pz-rrkjus.UPF
H 1.00000 H.pz-rrkjus.UPF
ATOMIC_POSITIONS angstrom
H 12.327940199 10.000000588 15.766377794
C 12.062957809 11.190766202 17.548631524
C 12.366482536 10.000000902 16.862324222
C 12.069397875 11.194555299 18.968440470
C 12.380403483 9.999999193 19.672583038
C 12.060876291 11.189804950 21.791812843
C 12.382678930 9.999999644 21.083391695
C 12.063244987 11.191169496 23.201214747
C 12.378768341 10.000000084 23.909870604
C 12.058247238 11.188225674 26.028356853
Omission
C 11.189303551 7.940162598 23.909988694
C 12.058247608 8.811774216 26.028357186
C 11.189633408 7.939616789 25.322607139
C 12.057081279 8.812519033 27.451447780
C 11.170128386 7.973580914 28.148003486
H 11.183822814 7.950091720 29.245519176
K_POINTS gamma
【pp.in file】
&INPUTPP
prefix = 'Open-ended_6,0_HCNT230328' ,
outdir = '/home/user/tmp' ,
filplot = 'num7_HCNT230328_2' ,
plot_num = 7,
kpoint(1) = 1,
kpoint(2) = 1,
kband(1) = 141,
kband(2) = 151,
lsign = .true. ,
/
&PLOT
nfile = 1 ,
weight(1) = 1.0,
fileout = '.xsf' ,
iflag = 3 ,
output_format = 5 ,
/
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
