Dear QE Users,
I want to calculate the elf and Difference charge density by pp.x in QE6.3. PAW
was used. The problem is no 3D xsf file generate after pp calculation. The
output is
Calling punch_plot, plot_num = 8
Message from routine do_elf:
elf + US not fully implemented
Writing data to file unit.dat
Message from routine chdens:
namelist plot not found or invalid, exiting
The pp.x input file as follows, for elf
&INPUTPP
outdir=' ',
prefix='unit',
plot_num = 8 ,
filplot='unit.dat',
/
&PLOT
nfile=1,
iflag=3,
output_format=5,
fileout='unit-elf.xsf'
weight(1)=1.0,
filepp(1)='unit.dat',
for dcd:
&INPUTPP
outdir=' ',
prefix='unit',
plot_num = 9 ,
filplot='unit.dat',
/
&PLOT
nfile=1,
iflag=3,
output_format=5,
fileout='unit-elf.xsf'
weight(1)=1.0,
filepp(1)='unit.dat',
The scf input:
&CONTROL
calculation='scf',
outdir=',
prefix='unit',
pseudo_dir='/home/qeuser/SSSP_acc_PBE',
nstep = 200 ,
wf_collect = .true. ,
verbosity='low',
max_seconds = 320000 ,
etot_conv_thr = 3.5D-7 ,
forc_conv_thr = 4.0D-5 ,
/
&SYSTEM
ibrav=4,
celldm(1)=6.1056673139d0, celldm(3)=1.3983466317d0,
nat=5,
ntyp=3,
ecutwfc=50,
ecutrho=400,
input_dft='PBE',
occupations='smearing',
smearing = 'gaussian' ,
degauss = 0.005 ,
nspin = 2 ,
starting_magnetization(1) = 0.5 ,
lda_plus_u = .true. ,
Hubbard_U(1) = 3.32 ,
vdw_corr = 'DFT-D3' ,
/
&ELECTRONS
conv_thr=1d-07,
mixing_beta=0.7d0,
mixing_mode ='local-TF',
electron_maxstep = 500 ,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Co 58.933200d0 Co.pbe-n-kjpaw_psl.0.2.3.UPF
H 1.007940d0 H.pbe-kjpaw_psl.1.0.0.UPF
O 15.999400d0 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Co -0.0000278301d0 -0.0000291088d0 0.0000001140d0
O 0.6666660000d0 0.3333330000d0 0.7693330000d0
O 0.3316909260d0 0.6658497881d0 0.2306671516d0
H 0.6650226668d0 0.3325207134d0 0.5536126616d0
H 0.3333330000d0 0.6666600000d0 0.4463870000d0
K_POINTS {automatic}
5 5 5 0 0 0
Thanks.
Clarence
Postdoctoral fellow
City University of Hong Kong
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