Hello,
I tried plotting the electric potential using plot_num=11 by running a
job first with and then without electric field and then manually
subtracting the output files from pp.x. I expected to see the sawtooth
potential in the vacuum region, but instead it has a smooth sinusoidal
shape with vanishing amplitude.
The same input works fine and reproduces a sawtooth potential in earlier
versions 2.1.3 and 2.1.4. The induced dipoles etc come out the same, so
the bug must be somewhere in the pp routine.
Can someone help and investigate this?
Thank you,
Boris Kozinsky
Here are the input files:
----------------------------------------
&control
calculation = 'scf'
title = ''
restart_mode = 'from_scratch'
outdir = '/state/partition1/bkoz/Hsin0.001'
pseudo_dir = '/home/bkoz/Pseudo/'
tefield=.true.
tprnfor=.true.
/
&system
ibrav= 8
celldm(1) = 20.0
celldm(2) = 1.
celldm(3) = 2.
nat = 2
nbnd = 2
ntyp = 1
ecutwfc =25
ecutrho =200
edir = 2
emaxpos = 0.25
eopreg = 0.05
eamp = 0.001 --------(and also 0.0)
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.5
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
H 1 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {bohr}
H 10. 10. 20.
H 10. 12. 20.
K_POINTS automatic
5 5 1 0 0 0
-----------------------------
&inputpp
outdir = '/state/partition1/bkoz/Hsin0.001/'
filplot = 'DHsin0.001.txt'
plot_num= 11
/
--------------------------
