Hi.
Anyone know more about this error statement? see below. It seems that the NWPW PSPW Calculation has been completed. But this error appeared when the NWPW BAND Calculation is running.
**********************************************************
* *
* NWPW BAND Calculation *
* *
* [(bundled Grassmann/Stiefel manifold implementation)] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.10 01/31/03 *
* *
* A pseudopotential plane-wave band structure program *
* with Brillouin zone sampling for optimizing crystals, *
* slabs, and polymers. Developed by Eric J. Bylaska *
* , Edoardo Apra, and Patrick Nichols. *
* *
**********************************************************
>>> JOB STARTED AT Thu Apr 16 05:48:13 2020 <<<
================ input data ========================
Generated formatted_filename: ./O.cpp
- Spline fitted, nray=15478 -
- filtered -
Generated formatted_filename: ./H.cpp
- Spline fitted, nray=15478 -
- filtered -
Generated formatted_filename: ./Fe.cpp
- Spline fitted, nray=15478 -
- filtered -
+ converting wavefunctions from pspw format to band format
filename converted : ./pspw+band_pbe_H49O48Fe16.movecs
pspw filename moved to: ./pspw+band_pbe_H49O48Fe16.movecs.pspw
input psi filename:./pspw+band_pbe_H49O48Fe16.movecs
Warning - Orthogonalization performed, spin,zone: 1 1
- error(before)= 0.131189E-03 ( 0.232000E+03)
- error(after)= 0.284217E-13 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 2 1
- error(before)= 0.131179E-03 ( 0.232000E+03)
- error(after)= 0.284217E-13 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 1 2
- error(before)= 0.131631E-03 ( 0.232000E+03)
- error(after)= 0.568434E-13 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 2 2
- error(before)= 0.131612E-03 ( 0.232000E+03)
- error(after)= 0.000000E+00 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 1 3
- error(before)= 0.131133E-03 ( 0.232000E+03)
- error(after)= 0.000000E+00 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 2 3
- error(before)= 0.131138E-03 ( 0.232000E+03)
- error(after)= 0.000000E+00 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 1 4
- error(before)= 0.131550E-03 ( 0.232000E+03)
- error(after)= 0.284217E-13 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 2 4
- error(before)= 0.131504E-03 ( 0.232000E+03)
- error(after)= 0.000000E+00 ( 0.232000E+03)
number of processors used: 48
processor grid : 12 x 1 x 4
parallel mapping : 2d hilbert
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
dispersion correction= Grimme4
elements involved in the cluster:
1: O core charge: 6.0 lmax=2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: H core charge: 1.0 lmax=1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
3: Fe core charge: 8.0 lmax=2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
semicore corrections included : 0.800 (radius) 8.949 (charge)
cutoff = 2.292 2.835 2.292
total charge: 1.000
atomic composition:
O : 48 H : 49 Fe : 16
number of electrons: spin up= 232.00 spin down= 232.00 (Fourier space)
number of orbitals: spin up= 232 spin down= 232 (Fourier space)
supercell:
lattice: a1=< 21.993 0.000 0.000 >
a2=< 0.000 17.378 0.000 >
a3=< 0.000 0.000 35.905 >
reciprocal: b1=< 0.286 0.000 0.000 >
b2=< 0.000 0.362 0.000 >
b3=< 0.000 0.000 0.175 >
lattice: a= 21.993 b= 17.378 c= 35.905
alpha= 90.000 beta= 90.000 gamma= 90.000
volume : 13722.4
Ewald summation: cut radius= 3.00 and 8
madelung= 1.47473953
brillouin zone:
number of zone points: 4
weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.071 0.090 0.044>
weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.071 0.090 0.044>
weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.071 -0.090 0.044>
weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.071 0.090 -0.044>
computational grids:
density cutoff=100.000 fft= 100x 80x 168( 655461 waves 54621 per task)
wavefnc 1 cutoff= 50.000 fft= 100x 80x 168( 231726 waves 19310 per task)
wavefnc 2 cutoff= 50.000 fft= 100x 80x 168( 231726 waves 19310 per task)
wavefnc 3 cutoff= 50.000 fft= 100x 80x 168( 231726 waves 19310 per task)
wavefnc 4 cutoff= 50.000 fft= 100x 80x 168( 231726 waves 19310 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
energy calculation
======== bundled Grassmann lmbfgs iteration ========
>>> ITERATION STARTED AT Thu Apr 16 05:52:50 2020 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
------------------------------------------------------------------------
band_Grsm_list_start:get heap 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
176: task band optimize ignore
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:band_Grsm_list_start:get heap:Received an Error in Communication
application called MPI_Abort(comm=0x84000004, -1) - process 0
and I attach my input script.
echo
title "swnc: e theory=pspw+band xc=pbe formula=H49O48Fe16 charge=1 mult=1 machinejob:expert"
start pspw+band_pbe_H49O48Fe16
memory 3000 mb
charge 1
geometry noautoz nocenter noautosym
system crystal
lattice_vectors
11.638300 0.000000 0.000000
0.000000 9.195800 0.000000
0.000000 0.000000 19.000000
end
O -0.045352 -0.415819 0.330404
H 0.111598 -0.378644 0.321286
.
.
.
.
O -0.441366 0.396349 0.382196
H -0.464003 0.311467 0.355978
H -0.217011 -0.163394 -0.295802
end
nwpw
cutoff 50.0
mult 1
odft
ewald_rcut 3.0
ewald_ncut 8
xc pbe96-grimme4
lmbfgs
pspspin up d -1.00 11 20 31 39 41 50 57 69
pspspin down d -1.00 12 16 21 30 42 44 51 56
uterm d 0.146997 0.036749 20 50 69 11 41 57 39 31 30 56 16 44 12 42 21 51
end
set nwpw:cif_filename H49O48Fe16
task pspw energy ignore
nwpw
pspspin off
end
task pspw energy ignore
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.
nwpw
monkhorst-pack 2 2 2
np_dimensions -1 -1 4
end
driver
clear
maxiter 25
end
task band optimize ignore
nwpw
band_dplot
density diff diff.cube
end
end
task band band_dplot
Very Best Regards!
|