[Pw_forum] ecutrho <= ecutwfc?!?
Jingyang Wang
jw598 at cornell.edu
Mon May 23 00:00:49 CEST 2016
Dear QE users,
Recently I have run a "relax" job on Stampede using QE v 5.4.0, and got
this very brief error message:
Error in routine set_cutoff (1):
ecutrho <= ecutwfc?!?
By checking the source code, I realized that it means the ecutrho is set to
be smaller than (or equal to) ecutwfc, which is not allowed. However, this
is not the case for my calculation. My input file is below:
&CONTROL
calculation='relax'
restart_mode='from_scratch'
wf_collect=.true.
prefix='Si_In_+1'
tstress = .true.
tprnfor = .true.
outdir = '.'
disk_io = 'low',
pseudo_dir = '/scratch/03598/exengt/PP_PAW'
nstep = 300
/
&SYSTEM
ibrav=0,
celldm(1)=33.24570d0,
nat=216,
ntyp=4,
tot_charge=+1,
ecutwfc=70,
ecutrho=280,
occupations='smearing',
smearing='m-v',
degauss=0.01d0
/
&ELECTRONS
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.1d0
conv_thr = 1.0d-8
/
&IONS
ion_dynamics = 'bfgs',
trust_radius_max = 1.2D0
/
ATOMIC_SPECIES
In 114.81800 In.pbesol-dn-kjpaw_psl.1.0.0.UPF
Ga 69.72300 Ga.pbesol-dnl-kjpaw_psl.1.0.0.UPF
As 74.92160 As.pbesol-n-kjpaw_psl.1.0.0.UPF
Si 28.08550 Si.pbesol-nl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {alat}
In 0.0566666667d0 0.2972566667d0 0.2932096648d0
In 0.3900000000d0 0.2972566667d0 0.2932096648d0
In 0.7233333333d0 0.2972566667d0 0.2932096648d0
In 0.0566666667d0 0.6305900000d0 0.2932096648d0
In 0.3900000000d0 0.6305900000d0 0.2932096648d0
In 0.7233333333d0 0.6305900000d0 0.2932096648d0
In 0.0566666667d0 0.9639233333d0 0.2932096648d0
In 0.3900000000d0 0.9639233333d0 0.2932096648d0
In 0.7233333333d0 0.9639233333d0 0.2932096648d0
In 0.0566666667d0 0.2972566667d0 0.6291087434d0
In 0.3900000000d0 0.2972566667d0 0.6291087434d0
In 0.7233333333d0 0.2972566667d0 0.6291087434d0
In 0.0566666667d0 0.6305900000d0 0.6291087434d0
Si 0.3903252389d0 0.6302748236d0 0.6260076799d0
In 0.7233333333d0 0.6305900000d0 0.6291087434d0
In 0.0566666667d0 0.9639233333d0 0.6291087434d0
In 0.3900000000d0 0.9639233333d0 0.6291087434d0
In 0.7233333333d0 0.9639233333d0 0.6291087434d0
In 0.0566666667d0 0.2972566667d0 0.9650078221d0
In 0.3900000000d0 0.2972566667d0 0.9650078221d0
In 0.7233333333d0 0.2972566667d0 0.9650078221d0
In 0.0566666667d0 0.6305900000d0 0.9650078221d0
In 0.3900000000d0 0.6305900000d0 0.9650078221d0
In 0.7233333333d0 0.6305900000d0 0.9650078221d0
In 0.0566666667d0 0.9639233333d0 0.9650078221d0
In 0.3900000000d0 0.9639233333d0 0.9650078221d0
In 0.7233333333d0 0.9639233333d0 0.9650078221d0
In 0.2233333333d0 0.1305900000d0 0.2932096648d0
In 0.5566666667d0 0.1305900000d0 0.2932096648d0
In 0.8900000000d0 0.1305900000d0 0.2932096648d0
In 0.2233333333d0 0.4639233333d0 0.2932096648d0
In 0.5566666667d0 0.4639233333d0 0.2932096648d0
In 0.8900000000d0 0.4639233333d0 0.2932096648d0
In 0.2233333333d0 0.7972566667d0 0.2932096648d0
In 0.5566666667d0 0.7972566667d0 0.2932096648d0
In 0.8900000000d0 0.7972566667d0 0.2932096648d0
In 0.2233333333d0 0.1305900000d0 0.6291087434d0
In 0.5566666667d0 0.1305900000d0 0.6291087434d0
In 0.8900000000d0 0.1305900000d0 0.6291087434d0
In 0.2246378474d0 0.4649596237d0 0.6260681613d0
In 0.5545611959d0 0.4654446970d0 0.6319149434d0
In 0.8900000000d0 0.4639233333d0 0.6291087434d0
In 0.2213078190d0 0.7973758071d0 0.6259265193d0
In 0.5550308100d0 0.7961995553d0 0.6267325126d0
In 0.8900000000d0 0.7972566667d0 0.6291087434d0
In 0.2233333333d0 0.1305900000d0 0.9650078221d0
In 0.5566666667d0 0.1305900000d0 0.9650078221d0
In 0.8900000000d0 0.1305900000d0 0.9650078221d0
In 0.2233333333d0 0.4639233333d0 0.9650078221d0
In 0.5566666667d0 0.4639233333d0 0.9650078221d0
In 0.8900000000d0 0.4639233333d0 0.9650078221d0
In 0.2233333333d0 0.7972566667d0 0.9650078221d0
In 0.5566666667d0 0.7972566667d0 0.9650078221d0
In 0.8900000000d0 0.7972566667d0 0.9650078221d0
Ga 0.2233333333d0 0.2972466667d0 0.1252534074d0
Ga 0.5566666667d0 0.2972466667d0 0.1252534074d0
Ga 0.8900000000d0 0.2972466667d0 0.1252534074d0
Ga 0.2233333333d0 0.6305800000d0 0.1252534074d0
Ga 0.5566666667d0 0.6305800000d0 0.1252534074d0
Ga 0.8900000000d0 0.6305800000d0 0.1252534074d0
Ga 0.2233333333d0 0.9639133333d0 0.1252534074d0
Ga 0.5566666667d0 0.9639133333d0 0.1252534074d0
Ga 0.8900000000d0 0.9639133333d0 0.1252534074d0
Ga 0.2233333333d0 0.2972466667d0 0.4611524861d0
Ga 0.5566666667d0 0.2972466667d0 0.4611524861d0
Ga 0.8900000000d0 0.2972466667d0 0.4611524861d0
Ga 0.2203414406d0 0.6271928747d0 0.4614998444d0
Ga 0.5567431690d0 0.6337415999d0 0.4613189160d0
Ga 0.8900000000d0 0.6305800000d0 0.4611524861d0
Ga 0.2233333333d0 0.9639133333d0 0.4611524861d0
Ga 0.5566666667d0 0.9639133333d0 0.4611524861d0
Ga 0.8900000000d0 0.9639133333d0 0.4611524861d0
Ga 0.2233333333d0 0.2972466667d0 0.7970515648d0
Ga 0.5566666667d0 0.2972466667d0 0.7970515648d0
Ga 0.8900000000d0 0.2972466667d0 0.7970515648d0
Ga 0.2235530322d0 0.6338236945d0 0.7958009649d0
Ga 0.5554115792d0 0.6270328813d0 0.7937829118d0
Ga 0.8900000000d0 0.6305800000d0 0.7970515648d0
Ga 0.2233333333d0 0.9639133333d0 0.7970515648d0
Ga 0.5566666667d0 0.9639133333d0 0.7970515648d0
Ga 0.8900000000d0 0.9639133333d0 0.7970515648d0
Ga 0.0566666667d0 0.1305800000d0 0.1252534074d0
Ga 0.3900000000d0 0.1305800000d0 0.1252534074d0
Ga 0.7233333333d0 0.1305800000d0 0.1252534074d0
Ga 0.0566666667d0 0.4639133333d0 0.1252534074d0
Ga 0.3900000000d0 0.4639133333d0 0.1252534074d0
Ga 0.7233333333d0 0.4639133333d0 0.1252534074d0
Ga 0.0566666667d0 0.7972466667d0 0.1252534074d0
Ga 0.3900000000d0 0.7972466667d0 0.1252534074d0
Ga 0.7233333333d0 0.7972466667d0 0.1252534074d0
Ga 0.0566666667d0 0.1305800000d0 0.4611524861d0
Ga 0.3900000000d0 0.1305800000d0 0.4611524861d0
Ga 0.7233333333d0 0.1305800000d0 0.4611524861d0
Ga 0.0566666667d0 0.4639133333d0 0.4611524861d0
Ga 0.3877522109d0 0.4628099185d0 0.4582270062d0
Ga 0.7233333333d0 0.4639133333d0 0.4611524861d0
Ga 0.0566666667d0 0.7972466667d0 0.4611524861d0
Ga 0.3888042512d0 0.7978086649d0 0.4638544831d0
Ga 0.7233333333d0 0.7972466667d0 0.4611524861d0
Ga 0.0566666667d0 0.1305800000d0 0.7970515648d0
Ga 0.3900000000d0 0.1305800000d0 0.7970515648d0
Ga 0.7233333333d0 0.1305800000d0 0.7970515648d0
Ga 0.0566666667d0 0.4639133333d0 0.7970515648d0
Ga 0.3887984365d0 0.4618696273d0 0.7985251304d0
Ga 0.7233333333d0 0.4639133333d0 0.7970515648d0
Ga 0.0566666667d0 0.7972466667d0 0.7970515648d0
Ga 0.3878877832d0 0.7953946989d0 0.7975986026d0
Ga 0.7233333333d0 0.7972466667d0 0.7970515648d0
As 0.1400000000d0 0.2139166667d0 0.0479227216d0
As 0.4733333333d0 0.2139166667d0 0.0479227216d0
As 0.8066666667d0 0.2139166667d0 0.0479227216d0
As 0.1400000000d0 0.5472500000d0 0.0479227216d0
As 0.4733333333d0 0.5472500000d0 0.0479227216d0
As 0.8066666667d0 0.5472500000d0 0.0479227216d0
As 0.1400000000d0 0.8805833333d0 0.0479227216d0
As 0.4733333333d0 0.8805833333d0 0.0479227216d0
As 0.8066666667d0 0.8805833333d0 0.0479227216d0
As 0.1400000000d0 0.2139166667d0 0.3838218002d0
As 0.4733333333d0 0.2139166667d0 0.3838218002d0
As 0.8066666667d0 0.2139166667d0 0.3838218002d0
As 0.1400000000d0 0.5472500000d0 0.3838218002d0
As 0.4733333333d0 0.5472500000d0 0.3838218002d0
As 0.8066666667d0 0.5472500000d0 0.3838218002d0
As 0.1400000000d0 0.8805833333d0 0.3838218002d0
As 0.4733333333d0 0.8805833333d0 0.3838218002d0
As 0.8066666667d0 0.8805833333d0 0.3838218002d0
As 0.1400000000d0 0.2139166667d0 0.7197208789d0
As 0.4733333333d0 0.2139166667d0 0.7197208789d0
As 0.8066666667d0 0.2139166667d0 0.7197208789d0
As 0.1400000000d0 0.5472500000d0 0.7197208789d0
As 0.4727602822d0 0.5467565704d0 0.7218748487d0
As 0.8066666667d0 0.5472500000d0 0.7197208789d0
As 0.1400000000d0 0.8805833333d0 0.7197208789d0
As 0.4733333333d0 0.8805833333d0 0.7197208789d0
As 0.8066666667d0 0.8805833333d0 0.7197208789d0
As 0.3066666667d0 0.2139166667d0 0.2025236315d0
As 0.6400000000d0 0.2139166667d0 0.2025236315d0
As 0.9733333333d0 0.2139166667d0 0.2025236315d0
As 0.3066666667d0 0.5472500000d0 0.2025236315d0
As 0.6400000000d0 0.5472500000d0 0.2025236315d0
As 0.9733333333d0 0.5472500000d0 0.2025236315d0
As 0.3066666667d0 0.8805833333d0 0.2025236315d0
As 0.6400000000d0 0.8805833333d0 0.2025236315d0
As 0.9733333333d0 0.8805833333d0 0.2025236315d0
As 0.3066666667d0 0.2139166667d0 0.5384227102d0
As 0.6400000000d0 0.2139166667d0 0.5384227102d0
As 0.9733333333d0 0.2139166667d0 0.5384227102d0
As 0.3059192577d0 0.5439754715d0 0.5387375140d0
As 0.6400000000d0 0.5472500000d0 0.5384227102d0
As 0.9733333333d0 0.5472500000d0 0.5384227102d0
As 0.3066666667d0 0.8805833333d0 0.5384227102d0
As 0.6400000000d0 0.8805833333d0 0.5384227102d0
As 0.9733333333d0 0.8805833333d0 0.5384227102d0
As 0.3066666667d0 0.2139166667d0 0.8743217889d0
As 0.6400000000d0 0.2139166667d0 0.8743217889d0
As 0.9733333333d0 0.2139166667d0 0.8743217889d0
As 0.3066666667d0 0.5472500000d0 0.8743217889d0
As 0.6400000000d0 0.5472500000d0 0.8743217889d0
As 0.9733333333d0 0.5472500000d0 0.8743217889d0
As 0.3066666667d0 0.8805833333d0 0.8743217889d0
As 0.6400000000d0 0.8805833333d0 0.8743217889d0
As 0.9733333333d0 0.8805833333d0 0.8743217889d0
As 0.1400000000d0 0.0472500000d0 0.2025236315d0
As 0.4733333333d0 0.0472500000d0 0.2025236315d0
As 0.8066666667d0 0.0472500000d0 0.2025236315d0
As 0.1400000000d0 0.3805833333d0 0.2025236315d0
As 0.4733333333d0 0.3805833333d0 0.2025236315d0
As 0.8066666667d0 0.3805833333d0 0.2025236315d0
As 0.1400000000d0 0.7139166667d0 0.2025236315d0
As 0.4733333333d0 0.7139166667d0 0.2025236315d0
As 0.8066666667d0 0.7139166667d0 0.2025236315d0
As 0.1400000000d0 0.0472500000d0 0.5384227102d0
As 0.4733333333d0 0.0472500000d0 0.5384227102d0
As 0.8066666667d0 0.0472500000d0 0.5384227102d0
As 0.1400000000d0 0.3805833333d0 0.5384227102d0
As 0.4733333333d0 0.3805833333d0 0.5384227102d0
As 0.8066666667d0 0.3805833333d0 0.5384227102d0
As 0.1400000000d0 0.7139166667d0 0.5384227102d0
As 0.4753822931d0 0.7125976279d0 0.5382350075d0
As 0.8066666667d0 0.7139166667d0 0.5384227102d0
As 0.1400000000d0 0.0472500000d0 0.8743217889d0
As 0.4733333333d0 0.0472500000d0 0.8743217889d0
As 0.8066666667d0 0.0472500000d0 0.8743217889d0
As 0.1400000000d0 0.3805833333d0 0.8743217889d0
As 0.4733333333d0 0.3805833333d0 0.8743217889d0
As 0.8066666667d0 0.3805833333d0 0.8743217889d0
As 0.1400000000d0 0.7139166667d0 0.8743217889d0
As 0.4733333333d0 0.7139166667d0 0.8743217889d0
As 0.8066666667d0 0.7139166667d0 0.8743217889d0
As 0.3066666667d0 0.0472500000d0 0.0479227216d0
As 0.6400000000d0 0.0472500000d0 0.0479227216d0
As 0.9733333333d0 0.0472500000d0 0.0479227216d0
As 0.3066666667d0 0.3805833333d0 0.0479227216d0
As 0.6400000000d0 0.3805833333d0 0.0479227216d0
As 0.9733333333d0 0.3805833333d0 0.0479227216d0
As 0.3066666667d0 0.7139166667d0 0.0479227216d0
As 0.6400000000d0 0.7139166667d0 0.0479227216d0
As 0.9733333333d0 0.7139166667d0 0.0479227216d0
As 0.3066666667d0 0.0472500000d0 0.3838218002d0
As 0.6400000000d0 0.0472500000d0 0.3838218002d0
As 0.9733333333d0 0.0472500000d0 0.3838218002d0
As 0.3066666667d0 0.3805833333d0 0.3838218002d0
As 0.6400000000d0 0.3805833333d0 0.3838218002d0
As 0.9733333333d0 0.3805833333d0 0.3838218002d0
As 0.3066666667d0 0.7139166667d0 0.3838218002d0
As 0.6400000000d0 0.7139166667d0 0.3838218002d0
As 0.9733333333d0 0.7139166667d0 0.3838218002d0
As 0.3066666667d0 0.0472500000d0 0.7197208789d0
As 0.6400000000d0 0.0472500000d0 0.7197208789d0
As 0.9733333333d0 0.0472500000d0 0.7197208789d0
As 0.3066666667d0 0.3805833333d0 0.7197208789d0
As 0.6400000000d0 0.3805833333d0 0.7197208789d0
As 0.9733333333d0 0.3805833333d0 0.7197208789d0
As 0.3046300925d0 0.7167728163d0 0.7168819135d0
As 0.6400000000d0 0.7139166667d0 0.7197208789d0
As 0.9733333333d0 0.7139166667d0 0.7197208789d0
K_POINTS {automatic}
2 2 2 0 0 0
CELL_PARAMETERS {alat}
1.000000000000d0 0.000000000000d0 0.000000000000d0
0.000000000000d0 1.000000000000d0 0.000000000000d0
0.000000000000d0 0.000000000000d0 1.007697236034d0
It clearly shows that ecutrho = 4*ecutwfc. The job crashes when run on 128
processors; however when run on 16 processors (just for testing), the
output does not crash (but terminates due to maximum allocated time being
reached). In the heading of the 16-processor job output, I observe that the
pseudopotential for Arsenic (As) is missing. I guess the problem might be
with this particular pseudopotential, but I cannot spot it within the UPF
file. The PAW pseudopotentials I use all come from pslibrary v. 1.0.0, and
are all generated using the same QE on Stampede. The headings of the
pseudopotentials are attached here (the whole files are too big). Please
let me know what you think the problem might be. Thank you very much!
--
Jingyang 'Mark' Wang
School of Applied and Engineering Physics
Cornell University
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<UPF version="2.0.1">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso v.5.4.0
Author: ADC
Generation date: 19May2016
Pseudopotential type: PAW
Element: As
Functional: SLA PW PSX PSC
Suggested minimum cutoff for wavefunctions: 20. Ry
Suggested minimum cutoff for charge density: 103. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential: 2 2.0000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
4S 1 0 2.00 1.600 1.800 -1.065943
4P 2 1 3.00 1.600 2.000 -0.381923
Generation configuration:
4S 1 0 2.00 1.600 1.800 -1.065940
4S 1 0 0.00 1.600 1.800 0.400000
4P 2 1 3.00 1.600 2.000 -0.381921
4P 2 1 0.00 1.600 2.000 0.400000
4D 3 2 -2.00 2.000 2.000 0.500000
Pseudization used: troullier-martins
<PP_INPUTFILE>
&input
title='As',
zed=33.,
rel=1,
config='[Ar] 4s2 4p3 3d10 4d-1',
iswitch=3,
dft='PBESOL'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='As.pbesol-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.5,
tm=.true.
/
5
4S 1 0 2.00 0.00 1.60 1.80 0.0
4S 1 0 0.00 0.40 1.60 1.80 0.0
4P 2 1 3.00 0.00 1.60 2.00 0.0
4P 2 1 0.00 0.40 1.60 2.00 0.0
4D 3 2 -2.00 0.50 2.00 2.00 0.0
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso v.5.4.0'
author="ADC"
date="19May2016"
comment=""
element="As"
pseudo_type="PAW"
relativistic="scalar"
is_ultrasoft="T"
is_paw="T"
is_coulomb="F"
has_so="F"
has_wfc="T"
has_gipaw="T"
paw_as_gipaw="T"
core_correction="T"
functional=" SLA PW PSX PSC"
z_valence="5.000000000000000E+000"
total_psenergy="-1.723887741644934E+002"
wfc_cutoff="1.991357960772763E+001"
rho_cutoff="1.031649370010572E+002"
l_max="1"
l_max_rho="2"
l_local="2"
mesh_size="1209"
number_of_wfc="2"
number_of_proj="4"/>
<PP_MESH dx="1.250000000000000E-002" mesh="1209" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="3.300000000000000E+001">
<PP_R type="real" size="1209" columns="4">
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<UPF version="2.0.1">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso v.5.4.0
Author: ADC
Generation date: 19May2016
Pseudopotential type: PAW
Element: In
Functional: SLA PW PSX PSC
Suggested minimum cutoff for wavefunctions: 41. Ry
Suggested minimum cutoff for charge density: 213. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
5S 1 0 2.00 1.800 2.000 -0.606751
5P 2 1 1.00 1.900 2.500 -0.185102
4D 3 2 10.00 1.400 1.700 -1.366420
Generation configuration:
5S 1 0 2.00 1.800 2.000 -0.606748
5S 1 0 0.00 1.800 2.000 3.000000
5P 2 1 1.00 1.900 2.500 -0.185102
5P 2 1 0.00 1.900 2.500 6.000000
4D 3 2 10.00 1.400 1.700 -1.366415
4D 3 2 0.00 1.400 1.700 5.000000
Pseudization used: troullier-martins
<PP_INPUTFILE>
&input
title='In',
zed=49.,
rel=1,
config='[Kr] 5s2 5p1 4d10',
iswitch=3,
dft='PBESOL'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='In.pbesol-dn-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.2,
tm=.true.
/
6
5S 1 0 2.00 0.00 1.80 2.00 0.0
5S 1 0 0.00 3.00 1.80 2.00 0.0
5P 2 1 1.00 0.00 1.90 2.50 0.0
5P 2 1 0.00 6.00 1.90 2.50 0.0
4D 3 2 10.00 0.00 1.40 1.70 0.0
4D 3 2 0.00 5.00 1.40 1.70 0.0
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso v.5.4.0'
author="ADC"
date="19May2016"
comment=""
element="In"
pseudo_type="PAW"
relativistic="scalar"
is_ultrasoft="T"
is_paw="T"
is_coulomb="F"
has_so="F"
has_wfc="T"
has_gipaw="T"
paw_as_gipaw="T"
core_correction="T"
functional=" SLA PW PSX PSC"
z_valence="1.300000000000000E+001"
total_psenergy="-4.051920299040725E+002"
wfc_cutoff="4.078366743917213E+001"
rho_cutoff="2.125519532370412E+002"
l_max="2"
l_max_rho="4"
l_local="-1"
mesh_size="1241"
number_of_wfc="3"
number_of_proj="6"/>
<PP_MESH dx="1.250000000000000E-002" mesh="1241" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="4.900000000000000E+001">
<PP_R type="real" size="1241" columns="4">
-------------- next part --------------
<UPF version="2.0.1">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso v.5.4.0
Author: ADC
Generation date: 19May2016
Pseudopotential type: PAW
Element: Ga
Functional: SLA PW PSX PSC
Suggested minimum cutoff for wavefunctions: 43. Ry
Suggested minimum cutoff for charge density: 240. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
4S 1 0 2.00 1.300 2.200 -0.658715
4P 2 1 1.00 1.300 2.200 -0.188940
3D 3 2 10.00 1.300 1.700 -1.408370
Generation configuration:
4S 1 0 2.00 1.300 2.200 -0.658713
4S 1 0 0.00 1.300 2.200 6.100000
4P 2 1 1.00 1.300 2.200 -0.188939
4P 2 1 0.00 1.300 2.200 6.300000
3D 3 2 10.00 1.300 1.700 -1.408367
3D 3 2 0.00 1.300 1.700 -1.300000
Pseudization used: troullier-martins
<PP_INPUTFILE>
&input
title='Ga',
zed=31.,
rel=1,
config='[Ar] 4s2 4p1 3d10',
iswitch=3,
dft='PBESOL'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ga.pbesol-dnl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.1,
tm=.true.
/
6
4S 1 0 2.00 0.00 1.30 2.20 0.0
4S 1 0 0.00 6.10 1.30 2.20 0.0
4P 2 1 1.00 0.00 1.30 2.20 0.0
4P 2 1 0.00 6.30 1.30 2.20 0.0
3D 3 2 10.00 0.00 1.30 1.70 0.0
3D 3 2 0.00 -1.30 1.30 1.70 0.0
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso v.5.4.0'
author="ADC"
date="19May2016"
comment=""
element="Ga"
pseudo_type="PAW"
relativistic="scalar"
is_ultrasoft="T"
is_paw="T"
is_coulomb="F"
has_so="F"
has_wfc="T"
has_gipaw="T"
paw_as_gipaw="T"
core_correction="T"
functional=" SLA PW PSX PSC"
z_valence="1.300000000000000E+001"
total_psenergy="-2.747693696871501E+002"
wfc_cutoff="4.331209940565147E+001"
rho_cutoff="2.395395821264241E+002"
l_max="2"
l_max_rho="4"
l_local="-1"
mesh_size="1205"
number_of_wfc="3"
number_of_proj="6"/>
<PP_MESH dx="1.250000000000000E-002" mesh="1205" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="3.100000000000000E+001">
<PP_R type="real" size="1205" columns="4">
-------------- next part --------------
<UPF version="2.0.1">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso v.5.4.0
Author: ADC
Generation date: 19May2016
Pseudopotential type: PAW
Element: Si
Functional: SLA PW PSX PSC
Suggested minimum cutoff for wavefunctions: 44. Ry
Suggested minimum cutoff for charge density: 175. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential: 2 1.7000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
3S 1 0 2.00 1.600 1.800 -0.791474
3P 2 1 2.00 1.600 1.800 -0.298191
Generation configuration:
3S 1 0 2.00 1.600 1.800 -0.791470
3S 1 0 0.00 1.600 1.800 6.000000
3P 2 1 2.00 1.600 1.800 -0.298190
3P 2 1 0.00 1.600 1.800 6.000000
3D 3 2 0.00 1.700 1.700 0.100000
Pseudization used: troullier-martins
<PP_INPUTFILE>
&input
title='Si',
zed=14.,
rel=1,
config='[Ne] 3s2 3p2 3d-1',
iswitch=3,
dft='PBESOL'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Si.pbesol-nl-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.4,
tm=.true.
/
5
3S 1 0 2.00 0.00 1.60 1.80 0.0
3S 1 0 0.00 6.00 1.60 1.80 0.0
3P 2 1 2.00 0.00 1.60 1.80 0.0
3P 2 1 0.00 6.00 1.60 1.80 0.0
3D 3 2 0.00 0.10 1.70 1.70 0.0
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso v.5.4.0'
author="ADC"
date="19May2016"
comment=""
element="Si"
pseudo_type="PAW"
relativistic="scalar"
is_ultrasoft="T"
is_paw="T"
is_coulomb="F"
has_so="F"
has_wfc="T"
has_gipaw="T"
paw_as_gipaw="T"
core_correction="T"
functional=" SLA PW PSX PSC"
z_valence="4.000000000000000E+000"
total_psenergy="-4.521571121900710E+001"
wfc_cutoff="4.374504430358436E+001"
rho_cutoff="1.749801772143374E+002"
l_max="1"
l_max_rho="2"
l_local="2"
mesh_size="1141"
number_of_wfc="2"
number_of_proj="4"/>
<PP_MESH dx="1.250000000000000E-002" mesh="1141" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="1.400000000000000E+001">
<PP_R type="real" size="1141" columns="4">
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