[Pw_forum] Error (impossible value for nrc) in g-tensor calculation
wangxinquan at tju.edu.cn
wangxinquan at tju.edu.cn
Thu Jul 31 10:23:48 CEST 2008
Dear all:
Recently,I used espresso-4.0 to calculate the g-tensor of Zr3+ in
ZrO2.Firstly, scf calculation has been completed successfully. Consequently a
g-tensor calculation by GIPAW was crashed. The error message is shown as
following:
---------------------------------------------------------------------------------
from init_gipaw_1 : error # 1
impossible value for nrc
---------------------------------------------------------------------------------
The output file is shown as following:
---------------------------------------------------------------------------------
Planes per process (thick) : nr3 = 60 npp = 60 ncplane = 3600
Planes per process (smooth): nr3s= 36 npps= 36 ncplanes= 1296
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 60 2553 96561 36 1005 24303 301 3959
ZZZ: 0.000000000000000E+000 0.000000000000000E+000 0 0
---------------------------------------------------------------------------------
>From the code, "nrc" means the index of core radius on mesh. This error appears
When (nrc<0) or (nrc>msh). I think there is something wrong with the paw
pseudopotential or some important parameters have been neglected in the input file
for g-tensor calculation. I have not found any clues about this error in the
forum. Any suggestions or examples for g-tensor calculation will be deeply
appreciated.
the details of the input files:
-----------------------------
scf input file
--------------------------
&control
calculation = 'scf',
prefix='zro2',
restart_mode='from_scratch',
pseudo_dir = '/usr/local/espresso-4.0/g-tensor/pseudo/',
outdir='./',
dt=80,
verbosity=default,
etot_conv_thr=1.0D-5,
forc_conv_thr=1.0D-4,
nstep=50,
/
&system
ibrav= 0, celldm(1)=10.323, nat= 11, ntyp= 2,
ecutwfc = 30.0, ecutrho = 300.0,
occupations = "smearing",
smearing = "gaussian",
degauss = 0.02D0,
/
&electrons
conv_thr = 1.D-6,
mixing_beta = 0.3D0,
/
CELL_PARAMETERS
1.00 0.000000000 0.000000000
0.000000000 1.00 0.000000
0.000000000 0.000000 1.00
ATOMIC_SPECIES
Zr1 1. Zr.gipaw.UPF
O1 1. O.gipaw.UPF
ATOMIC_POSITIONS
Zr1 0.00000 0.00000 0.00000
Zr1 0.00000 0.50000 0.50000
Zr1 0.50000 0.00000 0.50000
Zr1 0.50000 0.50000 0.00000
O1 0.25000 0.25000 0.25000
O1 0.75000 0.75000 0.25000
O1 0.75000 0.25000 0.75000
O1 0.25000 0.75000 0.75000
O1 0.25000 0.25000 0.75000
O1 0.75000 0.75000 0.75000
O1 0.75000 0.25000 0.25000
K_POINTS {automatic}
2 2 2 0 0 0
------------------------------------------------------------------
gipaw input file:
&inputgipaw
job = 'g_tensor'
prefix = 'zro2'
tmp_dir = './'
isolve = 1
iverbosity = 1
q_gipaw = 0.01
----------------------------------------------------------
pseudopotentials:Zr.gipaw.UPF
----------------------------------------------------------
<<UPF version="2.0.0">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous
Generation date: 31Jul2008
Pseudopotential type: NC
Element: Zr
Functional: PBE
Suggested minimum cutoff for wavefunctions: 65. Ry
Suggested minimum cutoff for charge density: 259. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential: 0 1.8000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
4D 3 2 2.00 1.900 1.900 -0.287162
5S 1 0 2.00 3.785 3.785 -0.329274
Generation configuration:
5P 2 1 0.00 2.400 2.400 0.700000
4D 3 2 2.00 1.900 1.900 -0.264514
4D 3 2 0.00 1.900 1.900 -0.300000
5S 1 0 2.00 1.800 1.800 -0.326276
Pseudization used: rrkj
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso (espresso
distribution)'
author="anonymous"
date="31Jul2008"
comment=""
element="Zr"
pseudo_type="NC"
relativistic="scalar"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="T"
core_correction="T"
functional="PBE "
z_valence="4.000000000000000E+000"
total_psenergy="-9.321677046436291E+000"
wfc_cutoff="6.478028549389076E+001"
rho_cutoff="2.591211419755630E+002"
l_max="2"
l_max_rho="4"
l_local="0"
mesh_size="1225"
number_of_wfc="2"
number_of_proj="3"/>
<PP_MESH dx="1.250000000000000E-002" mesh="1225" xmin="-7.000000000000000E+000"
rmax="1.000000000000000E+002"
zmesh="4.000000000000000E+001">
<PP_R type="real" size="1225" columns="4">..........
-------------------------------------------------------------------------
O.gipaw.UPF
<PP_INFO>
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous Generation date: 11Jul2007
O
0 The Pseudo was generated with a Non-Relativistic Calculation
1 1.4500000E+00 L component and cutoff radius for Local Potential
nl pn l occ Rcut Rcut US E pseu
2S 1 0 2.00 1.45000000000 1.45000000000 -2.91141592981
2P 2 1 3.00 1.45000000000 1.45000000000 -1.79757641992
</PP_INFO>
<PP_HEADER>
0 Version Number
O Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PW PBX PBC PBE Exchange-Correlation functional
6.00000000000 Z valence
-30.28545848631 Total energy
0.000 0.000 Suggested cutoff for wfc and rho
1 Max angular momentum component
1095 Number of points in mesh
2 1 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
2S 0 2.00
2P 1 3.00
</PP_HEADER>
<PP_MESH>
<PP_R>.............
--------------------------------------------------------------------------------
Best regards,
Yuan Wang
School of Chemical Eng. & Techn., Tianjin Univ.
E-mail: only1xiaoyuan at tju.edu.cn
More information about the users
mailing list