index to radix array not found
Noam Bernstein
no... at bollweevil.gdbg.org
Tue Mar 8 22:04:33 UTC 2011
About 2 years ago, I had problems with a large (non-cubic) cell system with
the MT non-periodic solver, that led to "index to radix array not found" errors.
Back then Teo advised me to tweak the CUTOFF, MT REL_CUTOFF, or
system size, until the fft algorithm was happier. As I recall it worked then,
but now I have the same errors and playing with these variables isn't
fixing the problem.
Am I correct in believing that the problem is that the grid sizes
aren't multiples
of whatever primes the fft routine can handle, and that's why tweaking those
parameters should perturb the grid sizes and therefore fix the problem?
Is there any other possible cause for this issue (I don't think I messed up the
fft routines generally, because the executable has been running fine for many
other systems)?
Is there any way for cp2k to tell me which fft grid is causing the
problem, and/or what
size it's trying to use?
Output is below, input file is attached.
thanks,
Noam
[1,0]<stdout>: **** **** ****** ** PROGRAM STARTED AT
2011-03-08 16:49:37.951
[1,0]<stdout>: ***** ** *** *** ** PROGRAM STARTED ON
compute-0-13.local
[1,0]<stdout>: ** **** ****** PROGRAM STARTED BY
[1,0]<stdout>: ***** ** ** ** ** PROGRAM PROCESS ID
19103
[1,0]<stdout>: **** ** ******* ** PROGRAM STARTED IN
/home/bernstei/src/work/peptide_nanot
[1,0]<stdout>:
ube/functionalized_trimer/cp2k_run_1
[1,0]<stdout>:
[1,0]<stdout>: CP2K| version string: CP2K version
2.2.2 (Development Version)
[1,0]<stdout>: CP2K| is freely available from
http://cp2k.berlios.de/
[1,0]<stdout>: CP2K| Program compiled at Wed
Oct 20 14:49:58 EDT 2010
[1,0]<stdout>: CP2K| Program compiled on
jellium.nrl.navy.mil
[1,0]<stdout>: CP2K| Program compiled for
Linux-x86-64-intel-MKL-CCMS
[1,0]<stdout>: CP2K| Last CVS entry
xc_pot_saop.F/1.46/Wed Oct 6 20:29:29 2010
[1,0]<stdout>: CP2K| Input file name
cp2k_input.inp
[1,0]<stdout>:
[1,0]<stdout>: GLOBAL| Force Environment number
1
[1,0]<stdout>: GLOBAL| Basis set file name
../BASIS_SET
[1,0]<stdout>: GLOBAL| Geminal file name
BASIS_GEMINAL
[1,0]<stdout>: GLOBAL| Potential file name
../POTENTIAL
[1,0]<stdout>: GLOBAL| MM Potential file name
MM_POTENTIAL
[1,0]<stdout>: GLOBAL| Coordinate file name
quip_cp2k.xyz
[1,0]<stdout>: GLOBAL| Method name
CP2K
[1,0]<stdout>: GLOBAL| Project name
quip
[1,0]<stdout>: GLOBAL| Preferred FFT library
FFTW3
[1,0]<stdout>: GLOBAL| Run type
MD
[1,0]<stdout>: GLOBAL| All-to-all communication in single precision
F
[1,0]<stdout>: GLOBAL| FFTs using library dependent lengths
F
[1,0]<stdout>: GLOBAL| Global print level
MEDIUM
[1,0]<stdout>: GLOBAL| Total number of message passing processes
48
[1,0]<stdout>: GLOBAL| Number of threads for this process
1
[1,0]<stdout>: GLOBAL| This output is from process
0
[1,0]<stdout>:
[1,0]<stdout>: MEMORY| system memory details [Kb]
[1,0]<stdout>: MEMORY| rank 0 min
max average
[1,0]<stdout>: MEMORY| MemTotal 0 0
0 0
[1,0]<stdout>: MEMORY| MemFree 0 0
0 0
[1,0]<stdout>: MEMORY| Buffers 0 0
0 0
[1,0]<stdout>: MEMORY| Cached 0 0
0 0
[1,0]<stdout>: MEMORY| Slab 0 0
0 0
[1,0]<stdout>: MEMORY| SReclaimable 0 0
0 0
[1,0]<stdout>: MEMORY| MemLikelyFree 0 0
0 0
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: *** Fundamental physical constants (SI units) ***
[1,0]<stdout>:
[1,0]<stdout>: *** Literature: B. J. Mohr and B. N. Taylor,
[1,0]<stdout>: *** CODATA recommended values of the
fundamental physical
[1,0]<stdout>: *** constants: 2006, Web Version 5.1
[1,0]<stdout>: *** http://physics.nist.gov/constants
[1,0]<stdout>:
[1,0]<stdout>: Speed of light in vacuum [m/s]
2.99792458000000E+08
[1,0]<stdout>: Magnetic constant or permeability of vacuum [N/A**2]
1.25663706143592E-06
[1,0]<stdout>: Electric constant or permittivity of vacuum [F/m]
8.85418781762039E-12
[1,0]<stdout>: Planck constant (h) [J*s]
6.62606896000000E-34
[1,0]<stdout>: Planck constant (h-bar) [J*s]
1.05457162825177E-34
[1,0]<stdout>: Elementary charge [C]
1.60217648700000E-19
[1,0]<stdout>: Electron mass [kg]
9.10938215000000E-31
[1,0]<stdout>: Electron g factor [ ]
-2.00231930436220E+00
[1,0]<stdout>: Proton mass [kg]
1.67262163700000E-27
[1,0]<stdout>: Fine-structure constant
7.29735253760000E-03
[1,0]<stdout>: Rydberg constant [1/m]
1.09737315685270E+07
[1,0]<stdout>: Avogrado constant [1/mol]
6.02214179000000E+23
[1,0]<stdout>: Boltzmann constant [J/K]
1.38065040000000E-23
[1,0]<stdout>: Atomic mass unit [kg]
1.66053878200000E-27
[1,0]<stdout>: Bohr radius [m]
5.29177208590000E-11
[1,0]<stdout>:
[1,0]<stdout>: *** Conversion factors ***
[1,0]<stdout>:
[1,0]<stdout>: [u] -> [a.u.]
1.82288848426455E+03
[1,0]<stdout>: [Angstrom] -> [Bohr] = [a.u.]
1.88972613288564E+00
[1,0]<stdout>: [a.u.] = [Bohr] -> [Angstrom]
5.29177208590000E-01
[1,0]<stdout>: [a.u.] -> [s]
2.41888432650478E-17
[1,0]<stdout>: [a.u.] -> [fs]
2.41888432650478E-02
[1,0]<stdout>: [a.u.] -> [J]
4.35974393937059E-18
[1,0]<stdout>: [a.u.] -> [K]
3.15774647902944E+05
[1,0]<stdout>: [a.u.] -> [kJ/mol]
2.62549961709828E+03
[1,0]<stdout>: [a.u.] -> [kcal/mol]
6.27509468713739E+02
[1,0]<stdout>: [a.u.] -> [Pa]
2.94210107994716E+13
[1,0]<stdout>: [a.u.] -> [bar]
2.94210107994716E+08
[1,0]<stdout>: [a.u.] -> [atm]
2.90362800883016E+08
[1,0]<stdout>: [a.u.] -> [eV]
2.72113838565563E+01
[1,0]<stdout>: [a.u.] -> [Hz]
6.57968392072181E+15
[1,0]<stdout>: [a.u.] -> [1/cm] (wave numbers)
2.19474631370540E+05
[1,0]<stdout>: [a.u./Bohr**2] -> [1/cm]
5.14048714338585E+03
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: CELL| Volume [angstrom^3]:
94521.911
[1,0]<stdout>: CELL| Vector a [angstrom]: 32.575 0.000
0.000 |a| = 32.575
[1,0]<stdout>: CELL| Vector b [angstrom]: 0.000 34.137
0.000 |b| = 34.137
[1,0]<stdout>: CELL| Vector c [angstrom]: 0.000 0.000
85.000 |c| = 85.000
[1,0]<stdout>: CELL| Angle (b,c), alpha [degree]:
90.000
[1,0]<stdout>: CELL| Angle (a,c), beta [degree]:
90.000
[1,0]<stdout>: CELL| Angle (a,b), gamma [degree]:
90.000
[1,0]<stdout>:
[1,0]<stdout>: CELL_REF| Volume [angstrom^3]:
94521.911
[1,0]<stdout>: CELL_REF| Vector a [angstrom 32.575 0.000
0.000 |a| = 32.575
[1,0]<stdout>: CELL_REF| Vector b [angstrom 0.000 34.137
0.000 |b| = 34.137
[1,0]<stdout>: CELL_REF| Vector c [angstrom 0.000 0.000
85.000 |c| = 85.000
[1,0]<stdout>: CELL_REF| Angle (b,c), alpha [degree]:
90.000
[1,0]<stdout>: CELL_REF| Angle (a,c), beta [degree]:
90.000
[1,0]<stdout>: CELL_REF| Angle (a,b), gamma [degree]:
90.000
[1,0]<stdout>:
[1,0]<stdout>: CELL_TOP| Volume [angstrom^3]:
94521.911
[1,0]<stdout>: CELL_TOP| Vector a [angstrom 32.575 0.000
0.000 |a| = 32.575
[1,0]<stdout>: CELL_TOP| Vector b [angstrom 0.000 34.137
0.000 |b| = 34.137
[1,0]<stdout>: CELL_TOP| Vector c [angstrom 0.000 0.000
85.000 |c| = 85.000
[1,0]<stdout>: CELL_TOP| Angle (b,c), alpha [degree]:
90.000
[1,0]<stdout>: CELL_TOP| Angle (a,c), beta [degree]:
90.000
[1,0]<stdout>: CELL_TOP| Angle (a,b), gamma [degree]:
90.000
[1,0]<stdout>:
[1,0]<stdout>: GENERATE| Preliminary Number of Bonds generated:
0
[1,0]<stdout>: GENERATE| Achieved consistency in connectivity generation.
[1,0]<stdout>: GENERATE| Number of Bonds generated:
0
[1,0]<stdout>: GENERATE| Preliminary Number of Bends generated:
0
[1,0]<stdout>: GENERATE| Number of Bends generated:
0
[1,0]<stdout>: GENERATE| Number of UB generated:
0
[1,0]<stdout>: GENERATE| Preliminary Number of Torsions generated:
0
[1,0]<stdout>: GENERATE| Number of Torsions generated:
0
[1,0]<stdout>: GENERATE| Number of Impropers generated:
0
[1,0]<stdout>: GENERATE| Number of 1-4 interactions generated:
0
[1,0]<stdout>:
[1,0]<stdout>: *******************************************************************************
[1,0]<stdout>: *******************************************************************************
[1,0]<stdout>: **
**
[1,0]<stdout>: ** ##### ## ##
**
[1,0]<stdout>: ** ## ## ## ## ##
**
[1,0]<stdout>: ** ## ## ##
###### **
[1,0]<stdout>: ** ## ## ## ## ## ##### ## ## #### ##
##### ##### **
[1,0]<stdout>: ** ## ## ## ## ## ## ## ## ## ##
## ## ## ## **
[1,0]<stdout>: ** ## ## ## ## ## ## ## #### ### ##
###### ###### **
[1,0]<stdout>: ** ## ### ## ## ## ## ## ## ## ##
## ## **
[1,0]<stdout>: ** ####### ##### ## ##### ## ## #### ##
##### ## **
[1,0]<stdout>: ** ##
## **
[1,0]<stdout>: **
**
[1,0]<stdout>: ** ...
make the atoms dance **
[1,0]<stdout>: **
**
[1,0]<stdout>: ** Copyright (C) by CP2K Developers Group
(2000 - 2010) **
[1,0]<stdout>: **
**
[1,0]<stdout>: *******************************************************************************
[1,0]<stdout>:
[1,0]<stdout>: DFT| Spin restricted Kohn-Sham (RKS) calculation
RKS
[1,0]<stdout>: DFT| Multiplicity
1
[1,0]<stdout>: DFT| Number of spin states
1
[1,0]<stdout>: DFT| Charge
0
[1,0]<stdout>: DFT| Self-interaction correction (SIC)
NO
[1,0]<stdout>: DFT| Cutoffs: density
1.000000E-10
[1,0]<stdout>: DFT| gradient
1.000000E-10
[1,0]<stdout>: DFT| tau
1.000000E-10
[1,0]<stdout>: DFT| cutoff_smoothing_range
0.000000E+00
[1,0]<stdout>: DFT| XC density smoothing
NN10
[1,0]<stdout>: DFT| XC derivatives
NN10_SMOOTH
[1,0]<stdout>: FUNCTIONAL| ROUTINE=NEW
[1,0]<stdout>: FUNCTIONAL| BECKE88:
[1,0]<stdout>: FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}
[1,0]<stdout>: FUNCTIONAL| LYP:
[1,0]<stdout>: FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B,
37, 785 (1988) {LDA versi
[1,0]<stdout>: FUNCTIONAL| on}
[1,0]<stdout>:
[1,0]<stdout>: QS| Method:
GPW
[1,0]<stdout>: QS| Density plane wave grid type
NON-SPHERICAL FULLSPACE
[1,0]<stdout>: QS| Number of grid levels:
4
[1,0]<stdout>: QS| Density cutoff [a.u.]:
142.5
[1,0]<stdout>: QS| Using commensurate multigrids
[1,0]<stdout>: QS| Multi grid cutoff [a.u.]: 1) grid level
142.5
[1,0]<stdout>: QS| 2) grid level
35.6
[1,0]<stdout>: QS| 3) grid level
8.9
[1,0]<stdout>: QS| 4) grid level
2.2
[1,0]<stdout>: QS| Grid level progression factor:
4.0
[1,0]<stdout>: QS| Relative density cutoff [a.u.]:
15.0
[1,0]<stdout>: QS| Consistent realspace mapping and integration
[1,0]<stdout>: QS| Interaction thresholds: eps_pgf_orb:
1.0E-06
[1,0]<stdout>: QS| eps_filter_matrix:
0.0E+00
[1,0]<stdout>: QS| eps_core_charge:
1.0E-14
[1,0]<stdout>: QS| eps_rho_gspace:
1.0E-12
[1,0]<stdout>: QS| eps_rho_rspace:
1.0E-12
[1,0]<stdout>: QS| eps_gvg_rspace:
1.0E-06
[1,0]<stdout>: QS| eps_ppl:
1.0E-02
[1,0]<stdout>: QS| eps_ppnl:
1.0E-08
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: ATOMIC KIND INFORMATION
[1,0]<stdout>:
[1,0]<stdout>: 1. Atomic kind: N
Number of atoms: 14
[1,0]<stdout>:
[1,0]<stdout>: Orbital basis set information for
DZVP-GTH-BLYP
[1,0]<stdout>:
[1,0]<stdout>: Number of orbital shell sets:
2
[1,0]<stdout>: Number of orbital shells:
5
[1,0]<stdout>: Number of primitive Cartesian functions:
5
[1,0]<stdout>: Number of Cartesian basis functions:
14
[1,0]<stdout>: Number of spherical basis functions:
13
[1,0]<stdout>:
[1,0]<stdout>: Normalised Cartesian orbitals:
[1,0]<stdout>:
[1,0]<stdout>: Set Shell Orbital
Exponent Coefficient
[1,0]<stdout>:
[1,0]<stdout>: 1 1 2s
6.151429 0.425753
[1,0]<stdout>:
1.808021 -0.046199
[1,0]<stdout>:
0.565616 -0.328212
[1,0]<stdout>:
0.159321 -0.067112
[1,0]<stdout>:
[1,0]<stdout>: 1 2 3s
6.151429 0.000000
[1,0]<stdout>:
1.808021 0.000000
[1,0]<stdout>:
0.565616 0.000000
[1,0]<stdout>:
0.159321 0.179727
[1,0]<stdout>:
[1,0]<stdout>: 1 3 3px
6.151429 -1.315431
[1,0]<stdout>:
1.808021 -0.880679
[1,0]<stdout>:
0.565616 -0.331444
[1,0]<stdout>:
0.159321 -0.055740
[1,0]<stdout>: 1 3 3py
6.151429 -1.315431
[1,0]<stdout>:
1.808021 -0.880679
[1,0]<stdout>:
0.565616 -0.331444
[1,0]<stdout>:
0.159321 -0.055740
[1,0]<stdout>: 1 3 3pz
6.151429 -1.315431
[1,0]<stdout>:
1.808021 -0.880679
[1,0]<stdout>:
0.565616 -0.331444
[1,0]<stdout>:
0.159321 -0.055740
[1,0]<stdout>:
[1,0]<stdout>: 1 4 4px
6.151429 0.000000
[1,0]<stdout>:
1.808021 0.000000
[1,0]<stdout>:
0.565616 0.000000
[1,0]<stdout>:
0.159321 0.143476
[1,0]<stdout>: 1 4 4py
6.151429 0.000000
[1,0]<stdout>:
1.808021 0.000000
[1,0]<stdout>:
0.565616 0.000000
[1,0]<stdout>:
0.159321 0.143476
[1,0]<stdout>: 1 4 4pz
6.151429 0.000000
[1,0]<stdout>:
1.808021 0.000000
[1,0]<stdout>:
0.565616 0.000000
[1,0]<stdout>:
0.159321 0.143476
[1,0]<stdout>:
[1,0]<stdout>: 2 1 3dx2
0.700000 0.881721
[1,0]<stdout>: 2 1 3dxy
0.700000 1.527185
[1,0]<stdout>: 2 1 3dxz
0.700000 1.527185
[1,0]<stdout>: 2 1 3dy2
0.700000 0.881721
[1,0]<stdout>: 2 1 3dyz
0.700000 1.527185
[1,0]<stdout>: 2 1 3dz2
0.700000 0.881721
[1,0]<stdout>:
[1,0]<stdout>: Potential information for
GTH-BLYP-q5
[1,0]<stdout>:
[1,0]<stdout>: Description:
Goedecker-Teter-Hutter pseudopotential
[1,0]<stdout>: Goedecker et
al., PRB 54, 1703 (1996)
[1,0]<stdout>: Hartwigsen et
al., PRB 58, 3641 (1998)
[1,0]<stdout>:
Krack, TCA 114, 145 (2005)
[1,0]<stdout>:
[1,0]<stdout>: Gaussian exponent of the core charge
distribution: 6.248753
[1,0]<stdout>: Electronic configuration (s p d ...):
2 3
[1,0]<stdout>:
[1,0]<stdout>: Parameters of the local part of the GTH pseudopotential:
[1,0]<stdout>:
[1,0]<stdout>: rloc C1 C2
C3 C4
[1,0]<stdout>: 0.282871 -12.736467 1.951079
[1,0]<stdout>:
[1,0]<stdout>: Parameters of the non-local part of the GTH
pseudopotential:
[1,0]<stdout>:
[1,0]<stdout>: l r(l) h(i,j,l)
[1,0]<stdout>:
[1,0]<stdout>: 0 0.255234 13.678932
[1,0]<stdout>: 1 0.243133
[1,0]<stdout>:
[1,0]<stdout>: 2. Atomic kind: C
Number of atoms: 54
[1,0]<stdout>:
[1,0]<stdout>: Orbital basis set information for
DZVP-GTH-BLYP
[1,0]<stdout>:
[1,0]<stdout>: Number of orbital shell sets:
2
[1,0]<stdout>: Number of orbital shells:
5
[1,0]<stdout>: Number of primitive Cartesian functions:
5
[1,0]<stdout>: Number of Cartesian basis functions:
14
[1,0]<stdout>: Number of spherical basis functions:
13
[1,0]<stdout>:
[1,0]<stdout>: Normalised Cartesian orbitals:
[1,0]<stdout>:
[1,0]<stdout>: Set Shell Orbital
Exponent Coefficient
[1,0]<stdout>:
[1,0]<stdout>: 1 1 2s
4.345198 0.324139
[1,0]<stdout>:
1.276555 -0.028269
[1,0]<stdout>:
0.404714 -0.252943
[1,0]<stdout>:
0.116610 -0.054651
[1,0]<stdout>:
[1,0]<stdout>: 1 2 3s
4.345198 0.000000
[1,0]<stdout>:
1.276555 0.000000
[1,0]<stdout>:
0.404714 0.000000
[1,0]<stdout>:
0.116610 0.142220
[1,0]<stdout>:
[1,0]<stdout>: 1 3 3px
4.345198 -0.789984
[1,0]<stdout>:
1.276555 -0.540987
[1,0]<stdout>:
0.404714 -0.215633
[1,0]<stdout>:
0.116610 -0.039683
[1,0]<stdout>: 1 3 3py
4.345198 -0.789984
[1,0]<stdout>:
1.276555 -0.540987
[1,0]<stdout>:
0.404714 -0.215633
[1,0]<stdout>:
0.116610 -0.039683
[1,0]<stdout>: 1 3 3pz
4.345198 -0.789984
[1,0]<stdout>:
1.276555 -0.540987
[1,0]<stdout>:
0.404714 -0.215633
[1,0]<stdout>:
0.116610 -0.039683
[1,0]<stdout>:
[1,0]<stdout>: 1 4 4px
4.345198 0.000000
[1,0]<stdout>:
1.276555 0.000000
[1,0]<stdout>:
0.404714 0.000000
[1,0]<stdout>:
0.116610 0.097131
[1,0]<stdout>: 1 4 4py
4.345198 0.000000
[1,0]<stdout>:
1.276555 0.000000
[1,0]<stdout>:
0.404714 0.000000
[1,0]<stdout>:
0.116610 0.097131
[1,0]<stdout>: 1 4 4pz
4.345198 0.000000
[1,0]<stdout>:
1.276555 0.000000
[1,0]<stdout>:
0.404714 0.000000
[1,0]<stdout>:
0.116610 0.097131
[1,0]<stdout>:
[1,0]<stdout>: 2 1 3dx2
0.600000 0.673247
[1,0]<stdout>: 2 1 3dxy
0.600000 1.166097
[1,0]<stdout>: 2 1 3dxz
0.600000 1.166097
[1,0]<stdout>: 2 1 3dy2
0.600000 0.673247
[1,0]<stdout>: 2 1 3dyz
0.600000 1.166097
[1,0]<stdout>: 2 1 3dz2
0.600000 0.673247
[1,0]<stdout>:
[1,0]<stdout>: Potential information for
GTH-BLYP-q4
[1,0]<stdout>:
[1,0]<stdout>: Description:
Goedecker-Teter-Hutter pseudopotential
[1,0]<stdout>: Goedecker et
al., PRB 54, 1703 (1996)
[1,0]<stdout>: Hartwigsen et
al., PRB 58, 3641 (1998)
[1,0]<stdout>:
Krack, TCA 114, 145 (2005)
[1,0]<stdout>:
[1,0]<stdout>: Gaussian exponent of the core charge
distribution: 4.374886
[1,0]<stdout>: Electronic configuration (s p d ...):
2 2
[1,0]<stdout>:
[1,0]<stdout>: Parameters of the local part of the GTH pseudopotential:
[1,0]<stdout>:
[1,0]<stdout>: rloc C1 C2
C3 C4
[1,0]<stdout>: 0.338066 -9.136269 1.429260
[1,0]<stdout>:
[1,0]<stdout>: Parameters of the non-local part of the GTH
pseudopotential:
[1,0]<stdout>:
[1,0]<stdout>: l r(l) h(i,j,l)
[1,0]<stdout>:
[1,0]<stdout>: 0 0.302322 9.665512
[1,0]<stdout>: 1 0.286379
[1,0]<stdout>:
[1,0]<stdout>: 3. Atomic kind: O
Number of atoms: 11
[1,0]<stdout>:
[1,0]<stdout>: Orbital basis set information for
DZVP-GTH-BLYP
[1,0]<stdout>:
[1,0]<stdout>: Number of orbital shell sets:
2
[1,0]<stdout>: Number of orbital shells:
5
[1,0]<stdout>: Number of primitive Cartesian functions:
5
[1,0]<stdout>: Number of Cartesian basis functions:
14
[1,0]<stdout>: Number of spherical basis functions:
13
[1,0]<stdout>:
[1,0]<stdout>: Normalised Cartesian orbitals:
[1,0]<stdout>:
[1,0]<stdout>: Set Shell Orbital
Exponent Coefficient
[1,0]<stdout>:
[1,0]<stdout>: 1 1 2s
8.278333 0.534660
[1,0]<stdout>:
2.431918 -0.065036
[1,0]<stdout>:
0.753040 -0.408612
[1,0]<stdout>:
0.208465 -0.080873
[1,0]<stdout>:
[1,0]<stdout>: 1 2 3s
8.278333 0.000000
[1,0]<stdout>:
2.431918 0.000000
[1,0]<stdout>:
0.753040 0.000000
[1,0]<stdout>:
0.208465 0.219880
[1,0]<stdout>:
[1,0]<stdout>: 1 3 3px
8.278333 -2.002435
[1,0]<stdout>:
2.431918 -1.318890
[1,0]<stdout>:
0.753040 -0.476446
[1,0]<stdout>:
0.208465 -0.075594
[1,0]<stdout>: 1 3 3py
8.278333 -2.002435
[1,0]<stdout>:
2.431918 -1.318890
[1,0]<stdout>:
0.753040 -0.476446
[1,0]<stdout>:
0.208465 -0.075594
[1,0]<stdout>: 1 3 3pz
8.278333 -2.002435
[1,0]<stdout>:
2.431918 -1.318890
[1,0]<stdout>:
0.753040 -0.476446
[1,0]<stdout>:
0.208465 -0.075594
[1,0]<stdout>:
[1,0]<stdout>: 1 4 4px
8.278333 0.000000
[1,0]<stdout>:
2.431918 0.000000
[1,0]<stdout>:
0.753040 0.000000
[1,0]<stdout>:
0.208465 0.200785
[1,0]<stdout>: 1 4 4py
8.278333 0.000000
[1,0]<stdout>:
2.431918 0.000000
[1,0]<stdout>:
0.753040 0.000000
[1,0]<stdout>:
0.208465 0.200785
[1,0]<stdout>: 1 4 4pz
8.278333 0.000000
[1,0]<stdout>:
2.431918 0.000000
[1,0]<stdout>:
0.753040 0.000000
[1,0]<stdout>:
0.208465 0.200785
[1,0]<stdout>:
[1,0]<stdout>: 2 1 3dx2
0.800000 1.113825
[1,0]<stdout>: 2 1 3dxy
0.800000 1.929201
[1,0]<stdout>: 2 1 3dxz
0.800000 1.929201
[1,0]<stdout>: 2 1 3dy2
0.800000 1.113825
[1,0]<stdout>: 2 1 3dyz
0.800000 1.929201
[1,0]<stdout>: 2 1 3dz2
0.800000 1.113825
[1,0]<stdout>:
[1,0]<stdout>: Potential information for
GTH-BLYP-q6
[1,0]<stdout>:
[1,0]<stdout>: Description:
Goedecker-Teter-Hutter pseudopotential
[1,0]<stdout>: Goedecker et
al., PRB 54, 1703 (1996)
[1,0]<stdout>: Hartwigsen et
al., PRB 58, 3641 (1998)
[1,0]<stdout>:
Krack, TCA 114, 145 (2005)
[1,0]<stdout>:
[1,0]<stdout>: Gaussian exponent of the core charge
distribution: 8.438331
[1,0]<stdout>: Electronic configuration (s p d ...):
2 4
[1,0]<stdout>:
[1,0]<stdout>: Parameters of the local part of the GTH pseudopotential:
[1,0]<stdout>:
[1,0]<stdout>: rloc C1 C2
C3 C4
[1,0]<stdout>: 0.243420 -16.991892 2.566142
[1,0]<stdout>:
[1,0]<stdout>: Parameters of the non-local part of the GTH
pseudopotential:
[1,0]<stdout>:
[1,0]<stdout>: l r(l) h(i,j,l)
[1,0]<stdout>:
[1,0]<stdout>: 0 0.220831 18.388851
[1,0]<stdout>: 1 0.217201
[1,0]<stdout>:
[1,0]<stdout>: 4. Atomic kind: H
Number of atoms: 96
[1,0]<stdout>:
[1,0]<stdout>: Orbital basis set information for
DZVP-GTH-BLYP
[1,0]<stdout>:
[1,0]<stdout>: Number of orbital shell sets:
2
[1,0]<stdout>: Number of orbital shells:
3
[1,0]<stdout>: Number of primitive Cartesian functions:
5
[1,0]<stdout>: Number of Cartesian basis functions:
5
[1,0]<stdout>: Number of spherical basis functions:
5
[1,0]<stdout>:
[1,0]<stdout>: Normalised Cartesian orbitals:
[1,0]<stdout>:
[1,0]<stdout>: Set Shell Orbital
Exponent Coefficient
[1,0]<stdout>:
[1,0]<stdout>: 1 1 1s
8.592682 -0.090761
[1,0]<stdout>:
1.874162 -0.162457
[1,0]<stdout>:
0.510524 -0.115739
[1,0]<stdout>:
0.167158 -0.126909
[1,0]<stdout>:
[1,0]<stdout>: 1 2 2s
8.592682 0.000000
[1,0]<stdout>:
1.874162 0.000000
[1,0]<stdout>:
0.510524 0.000000
[1,0]<stdout>:
0.167158 0.186319
[1,0]<stdout>:
[1,0]<stdout>: 2 1 2px
0.700000 0.912668
[1,0]<stdout>: 2 1 2py
0.700000 0.912668
[1,0]<stdout>: 2 1 2pz
0.700000 0.912668
[1,0]<stdout>:
[1,0]<stdout>: Potential information for
GTH-BLYP-q1
[1,0]<stdout>:
[1,0]<stdout>: Description:
Goedecker-Teter-Hutter pseudopotential
[1,0]<stdout>: Goedecker et
al., PRB 54, 1703 (1996)
[1,0]<stdout>: Hartwigsen et
al., PRB 58, 3641 (1998)
[1,0]<stdout>:
Krack, TCA 114, 145 (2005)
[1,0]<stdout>:
[1,0]<stdout>: Gaussian exponent of the core charge
distribution: 12.500000
[1,0]<stdout>: Electronic configuration (s p d ...):
1
[1,0]<stdout>:
[1,0]<stdout>: Parameters of the local part of the GTH pseudopotential:
[1,0]<stdout>:
[1,0]<stdout>: rloc C1 C2
C3 C4
[1,0]<stdout>: 0.200000 -4.195961 0.730498
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: MOLECULE KIND INFORMATION
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: All atoms are their own molecule, skipping detailed information
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: TOTAL NUMBERS AND MAXIMUM NUMBERS
[1,0]<stdout>:
[1,0]<stdout>: Total number of - Atomic kinds:
4
[1,0]<stdout>: - Atoms:
175
[1,0]<stdout>: - Shell sets:
350
[1,0]<stdout>: - Shells:
683
[1,0]<stdout>: - Primitive Cartesian
functions: 875
[1,0]<stdout>: - Cartesian basis
functions: 1586
[1,0]<stdout>: - Spherical basis
functions: 1507
[1,0]<stdout>:
[1,0]<stdout>: Maximum angular momentum of- Orbital basis functions:
2
[1,0]<stdout>: - Local part of the GTH
pseudopotential: 2
[1,0]<stdout>: - Non-local part of the GTH
pseudopotential: 0
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
[1,0]<stdout>:
[1,0]<stdout>: Atom Kind Element X Y Z
Z(eff) Mass
[1,0]<stdout>:
[1,0]<stdout>: 1 1 N 7 2.405237 -0.362472
-5.158227 5.00 14.0067
[1,0]<stdout>: 2 1 N 7 -0.904550 0.876808
-5.456826 5.00 14.0067
[1,0]<stdout>: 3 1 N 7 -0.935735 2.071306
-0.776644 5.00 14.0067
[1,0]<stdout>: 4 1 N 7 1.879377 0.185819
-0.230723 5.00 14.0067
[1,0]<stdout>: 5 1 N 7 -1.059057 -1.476105
0.011005 5.00 14.0067
[1,0]<stdout>: 6 1 N 7 0.077580 -7.170015
2.181581 5.00 14.0067
[1,0]<stdout>: 7 2 C 6 3.862012 1.576887
-0.501358 4.00 12.0107
[1,0]<stdout>: 8 2 C 6 -3.349173 2.644983
-1.085759 4.00 12.0107
[1,0]<stdout>: 9 2 C 6 -5.496444 4.356402
-2.285484 4.00 12.0107
[1,0]<stdout>: 10 2 C 6 2.417657 1.507177
0.033846 4.00 12.0107
[1,0]<stdout>: 11 2 C 6 -2.285360 1.897158
-0.257959 4.00 12.0107
[1,0]<stdout>: 12 2 C 6 1.259685 -2.125118
0.365176 4.00 12.0107
[1,0]<stdout>: 13 2 C 6 4.634004 2.808104
0.011504 4.00 12.0107
[1,0]<stdout>: 14 2 C 6 -2.643653 0.397208
-0.255375 4.00 12.0107
[1,0]<stdout>: 15 2 C 6 -0.204735 -2.389304
0.749588 4.00 12.0107
[1,0]<stdout>: 16 2 C 6 -1.743059 -0.448852
0.627133 4.00 12.0107
[1,0]<stdout>: 17 2 C 6 -0.539105 -6.270053
1.239571 4.00 12.0107
[1,0]<stdout>: 18 2 C 6 -0.635899 -3.840172
0.465041 4.00 12.0107
[1,0]<stdout>: 19 2 C 6 -2.976973 4.072347
-1.503721 4.00 12.0107
[1,0]<stdout>: 20 2 C 6 0.060058 -4.864444
1.375999 4.00 12.0107
[1,0]<stdout>: 21 2 C 6 -4.159842 4.997531
-1.866498 4.00 12.0107
[1,0]<stdout>: 22 2 C 6 1.490066 2.572182
-0.575987 4.00 12.0107
[1,0]<stdout>: 23 2 C 6 0.092339 2.514798
0.029907 4.00 12.0107
[1,0]<stdout>: 24 2 C 6 1.702558 -0.731862
0.782857 4.00 12.0107
[1,0]<stdout>: 25 2 C 6 6.057969 2.478005
0.500987 4.00 12.0107
[1,0]<stdout>: 26 2 C 6 6.589215 3.514040
1.505210 4.00 12.0107
[1,0]<stdout>: 27 3 O 8 -0.052794 2.829838
1.191370 6.00 15.9994
[1,0]<stdout>: 28 3 O 8 1.879860 -0.492856
1.953033 6.00 15.9994
[1,0]<stdout>: 29 3 O 8 -1.675638 -0.203811
1.804440 6.00 15.9994
[1,0]<stdout>: 30 4 H 1 -2.286090 4.001159
-2.379261 1.00 1.0079
[1,0]<stdout>: 31 4 H 1 -3.827234 5.712111
-2.657508 1.00 1.0079
[1,0]<stdout>: 32 4 H 1 1.899971 3.591140
-0.379448 1.00 1.0079
[1,0]<stdout>: 33 4 H 1 4.064123 3.254708
0.856204 1.00 1.0079
[1,0]<stdout>: 34 4 H 1 1.936875 -2.838832
0.885925 1.00 1.0079
[1,0]<stdout>: 35 4 H 1 -2.615329 0.009812
-1.298527 1.00 1.0079
[1,0]<stdout>: 36 4 H 1 1.412111 -2.270832
-0.727777 1.00 1.0079
[1,0]<stdout>: 37 4 H 1 -6.041672 4.027183
-1.369701 1.00 1.0079
[1,0]<stdout>: 38 4 H 1 -1.158206 -1.565928
-0.999978 1.00 1.0079
[1,0]<stdout>: 39 4 H 1 1.730944 -0.133217
-1.188967 1.00 1.0079
[1,0]<stdout>: 40 4 H 1 -1.737327 -3.914627
0.629522 1.00 1.0079
[1,0]<stdout>: 41 4 H 1 -0.447963 -4.090959
-0.606447 1.00 1.0079
[1,0]<stdout>: 42 4 H 1 3.872257 1.540080
-1.616759 1.00 1.0079
[1,0]<stdout>: 43 4 H 1 -4.294901 2.660055
-0.495744 1.00 1.0079
[1,0]<stdout>: 44 4 H 1 -6.156074 5.109985
-2.777928 1.00 1.0079
[1,0]<stdout>: 45 4 H 1 -0.395676 -8.073108
2.159747 1.00 1.0079
[1,0]<stdout>: 46 4 H 1 -1.634573 -6.252653
1.446207 1.00 1.0079
[1,0]<stdout>: 47 4 H 1 2.451082 1.680107
1.134804 1.00 1.0079
[1,0]<stdout>: 48 4 H 1 -3.542746 2.052159
-2.008350 1.00 1.0079
[1,0]<stdout>: 49 4 H 1 4.380796 0.650352
-0.163677 1.00 1.0079
[1,0]<stdout>: 50 4 H 1 -3.687864 0.256171
0.110619 1.00 1.0079
[1,0]<stdout>: 51 4 H 1 -4.379979 5.643533
-0.982546 1.00 1.0079
[1,0]<stdout>: 52 4 H 1 -2.351980 2.285812
0.786086 1.00 1.0079
[1,0]<stdout>: 53 4 H 1 -0.072300 -6.826821
3.130074 1.00 1.0079
[1,0]<stdout>: 54 4 H 1 -0.704013 1.827413
-1.741604 1.00 1.0079
[1,0]<stdout>: 55 4 H 1 -0.377373 -6.669029
0.211687 1.00 1.0079
[1,0]<stdout>: 56 4 H 1 4.671973 3.600020
-0.773876 1.00 1.0079
[1,0]<stdout>: 57 4 H 1 -0.032911 -4.532943
2.436695 1.00 1.0079
[1,0]<stdout>: 58 4 H 1 -2.381747 4.552833
-0.691674 1.00 1.0079
[1,0]<stdout>: 59 4 H 1 -0.318022 -2.217456
1.845893 1.00 1.0079
[1,0]<stdout>: 60 4 H 1 1.443640 2.453403
-1.681488 1.00 1.0079
[1,0]<stdout>: 61 4 H 1 1.148676 -4.917874
1.140312 1.00 1.0079
[1,0]<stdout>: 62 4 H 1 6.069510 1.490340
1.019271 1.00 1.0079
[1,0]<stdout>: 63 4 H 1 6.745768 2.390709
-0.374365 1.00 1.0079
[1,0]<stdout>: 64 4 H 1 6.608369 4.523680
1.032674 1.00 1.0079
[1,0]<stdout>: 65 4 H 1 7.631408 3.274944
1.822266 1.00 1.0079
[1,0]<stdout>: 66 1 N 7 -0.519446 -2.249426
-4.636861 5.00 14.0067
[1,0]<stdout>: 67 1 N 7 1.683096 -7.898592
-3.209558 5.00 14.0067
[1,0]<stdout>: 68 2 C 6 -3.261350 1.460348
-5.683473 4.00 12.0107
[1,0]<stdout>: 69 2 C 6 4.256944 2.955690
-5.640781 4.00 12.0107
[1,0]<stdout>: 70 2 C 6 0.136382 -4.556077
-4.170269 4.00 12.0107
[1,0]<stdout>: 71 2 C 6 0.455380 -3.068521
-3.927980 4.00 12.0107
[1,0]<stdout>: 72 2 C 6 2.149484 -1.192092
-4.086136 4.00 12.0107
[1,0]<stdout>: 73 2 C 6 0.108206 1.499283
-4.757600 4.00 12.0107
[1,0]<stdout>: 74 2 C 6 0.652643 -6.989604
-3.645771 4.00 12.0107
[1,0]<stdout>: 75 2 C 6 -1.568337 -1.639484
-3.979054 4.00 12.0107
[1,0]<stdout>: 76 2 C 6 1.382441 1.814414
-5.528820 4.00 12.0107
[1,0]<stdout>: 77 2 C 6 1.861079 -2.653545
-4.403743 4.00 12.0107
[1,0]<stdout>: 78 2 C 6 -2.541192 -0.836355
-4.831692 4.00 12.0107
[1,0]<stdout>: 79 2 C 6 -2.218289 0.671456
-4.863598 4.00 12.0107
[1,0]<stdout>: 80 2 C 6 3.916952 1.459990
-5.718247 4.00 12.0107
[1,0]<stdout>: 81 2 C 6 2.616489 1.068303
-4.989643 4.00 12.0107
[1,0]<stdout>: 82 2 C 6 1.120674 -5.534431
-3.509606 4.00 12.0107
[1,0]<stdout>: 83 3 O 8 2.116749 -0.817469
-2.938737 6.00 15.9994
[1,0]<stdout>: 84 3 O 8 0.022274 1.812472
-3.592171 6.00 15.9994
[1,0]<stdout>: 85 3 O 8 -1.746989 -1.718561
-2.789206 6.00 15.9994
[1,0]<stdout>: 86 4 H 1 1.523993 2.916110
-5.437618 1.00 1.0079
[1,0]<stdout>: 87 4 H 1 -0.735803 0.661733
-6.443059 1.00 1.0079
[1,0]<stdout>: 88 4 H 1 -0.515980 -2.200086
-5.658269 1.00 1.0079
[1,0]<stdout>: 89 4 H 1 1.912681 -7.725974
-2.231017 1.00 1.0079
[1,0]<stdout>: 90 4 H 1 3.849940 1.156628
-6.790237 1.00 1.0079
[1,0]<stdout>: 91 4 H 1 -3.481499 0.890366
-6.616736 1.00 1.0079
[1,0]<stdout>: 92 4 H 1 1.962231 -2.839127
-5.498292 1.00 1.0079
[1,0]<stdout>: 93 4 H 1 1.333396 -8.856557
-3.230469 1.00 1.0079
[1,0]<stdout>: 94 4 H 1 -2.554882 -1.259591
-5.863516 1.00 1.0079
[1,0]<stdout>: 95 4 H 1 1.241372 1.589053
-6.611212 1.00 1.0079
[1,0]<stdout>: 96 4 H 1 -2.237376 1.059297
-3.816912 1.00 1.0079
[1,0]<stdout>: 97 4 H 1 -3.560113 -0.993427
-4.408950 1.00 1.0079
[1,0]<stdout>: 98 4 H 1 -0.887818 -4.760988
-3.773249 1.00 1.0079
[1,0]<stdout>: 99 4 H 1 0.401024 -2.885447
-2.828650 1.00 1.0079
[1,0]<stdout>: 100 4 H 1 1.239765 -5.282405
-2.428598 1.00 1.0079
[1,0]<stdout>: 101 4 H 1 0.415716 -7.228778
-4.707638 1.00 1.0079
[1,0]<stdout>: 102 4 H 1 0.106132 -4.750942
-5.268831 1.00 1.0079
[1,0]<stdout>: 103 4 H 1 2.650051 -3.246876
-3.889260 1.00 1.0079
[1,0]<stdout>: 104 4 H 1 2.748587 1.329221
-3.912061 1.00 1.0079
[1,0]<stdout>: 105 4 H 1 4.761503 0.882933
-5.269856 1.00 1.0079
[1,0]<stdout>: 106 4 H 1 2.122151 -5.441017
-3.991620 1.00 1.0079
[1,0]<stdout>: 107 4 H 1 -0.259869 -7.167658
-3.031048 1.00 1.0079
[1,0]<stdout>: 108 4 H 1 -2.808723 2.419775
-6.028773 1.00 1.0079
[1,0]<stdout>: 109 4 H 1 2.404475 -0.781567
-6.091661 1.00 1.0079
[1,0]<stdout>: 110 4 H 1 4.253637 3.316885
-4.586418 1.00 1.0079
[1,0]<stdout>: 111 4 H 1 5.267214 3.155673
-6.066132 1.00 1.0079
[1,0]<stdout>: 112 4 H 1 3.538125 3.573453
-6.224825 1.00 1.0079
[1,0]<stdout>: 113 2 C 6 -4.571110 1.757159
-4.926330 4.00 12.0107
[1,0]<stdout>: 114 2 C 6 -4.613478 3.118974
-4.242726 4.00 12.0107
[1,0]<stdout>: 115 1 N 7 -5.426558 3.187830
-3.130737 5.00 14.0067
[1,0]<stdout>: 116 1 N 7 1.489197 0.545835
4.653142 5.00 14.0067
[1,0]<stdout>: 117 1 N 7 -0.958943 2.778359
4.110556 5.00 14.0067
[1,0]<stdout>: 118 1 N 7 -1.673876 -0.295518
4.627764 5.00 14.0067
[1,0]<stdout>: 119 2 C 6 5.831256 2.724624
3.722236 4.00 12.0107
[1,0]<stdout>: 120 1 N 7 -1.712936 -6.507878
5.075896 5.00 14.0067
[1,0]<stdout>: 121 1 N 7 5.697145 3.580100
2.645726 5.00 14.0067
[1,0]<stdout>: 122 2 C 6 -2.939242 4.134320
3.681918 4.00 12.0107
[1,0]<stdout>: 123 2 C 6 4.654346 2.717102
4.689504 4.00 12.0107
[1,0]<stdout>: 124 2 C 6 -1.908871 -2.720712
4.666492 4.00 12.0107
[1,0]<stdout>: 125 2 C 6 -1.187959 -1.502204
5.278794 4.00 12.0107
[1,0]<stdout>: 126 2 C 6 1.060325 -0.335516
5.623670 4.00 12.0107
[1,0]<stdout>: 127 2 C 6 0.084184 3.097937
4.956779 4.00 12.0107
[1,0]<stdout>: 128 2 C 6 -2.293764 -5.240066
4.710736 4.00 12.0107
[1,0]<stdout>: 129 2 C 6 -2.621150 0.525016
5.203383 4.00 12.0107
[1,0]<stdout>: 130 2 C 6 1.489497 2.952934
4.390267 4.00 12.0107
[1,0]<stdout>: 131 2 C 6 0.340477 -1.576698
5.112455 4.00 12.0107
[1,0]<stdout>: 132 2 C 6 -3.136471 1.663011
4.328891 4.00 12.0107
[1,0]<stdout>: 133 2 C 6 -2.347771 2.972639
4.504978 4.00 12.0107
[1,0]<stdout>: 134 2 C 6 3.655682 1.602810
4.332392 4.00 12.0107
[1,0]<stdout>: 135 2 C 6 -4.386477 4.489739
4.052181 4.00 12.0107
[1,0]<stdout>: 136 2 C 6 2.254124 1.745295
4.962690 4.00 12.0107
[1,0]<stdout>: 137 2 C 6 -1.397888 -4.081512
5.168473 4.00 12.0107
[1,0]<stdout>: 138 3 O 8 1.232682 -0.182789
6.809733 6.00 15.9994
[1,0]<stdout>: 139 3 O 8 -0.058284 3.499283
6.088506 6.00 15.9994
[1,0]<stdout>: 140 3 O 8 -3.064946 0.371957
6.317106 6.00 15.9994
[1,0]<stdout>: 141 4 H 1 2.021699 3.902667
4.624518 1.00 1.0079
[1,0]<stdout>: 142 4 H 1 -0.721305 2.493363
3.157108 1.00 1.0079
[1,0]<stdout>: 143 4 H 1 -1.424523 -0.098950
3.658207 1.00 1.0079
[1,0]<stdout>: 144 4 H 1 -1.528027 -6.527138
6.078544 1.00 1.0079
[1,0]<stdout>: 145 4 H 1 3.541912 1.545945
3.224739 1.00 1.0079
[1,0]<stdout>: 146 4 H 1 -2.884700 3.898001
2.592782 1.00 1.0079
[1,0]<stdout>: 147 4 H 1 0.601828 -1.743123
4.042468 1.00 1.0079
[1,0]<stdout>: 148 3 O 8 6.764454 1.970569
3.870189 6.00 15.9994
[1,0]<stdout>: 149 4 H 1 -2.389400 -7.255881
4.923837 1.00 1.0079
[1,0]<stdout>: 150 4 H 1 -3.138230 1.350357
3.259858 1.00 1.0079
[1,0]<stdout>: 151 4 H 1 1.441539 2.881562
3.278825 1.00 1.0079
[1,0]<stdout>: 152 4 H 1 -2.412215 3.255168
5.582473 1.00 1.0079
[1,0]<stdout>: 153 4 H 1 -4.202127 1.823850
4.611834 1.00 1.0079
[1,0]<stdout>: 154 4 H 1 -2.998233 -2.635757
4.894202 1.00 1.0079
[1,0]<stdout>: 155 4 H 1 -1.408198 -1.471254
6.373309 1.00 1.0079
[1,0]<stdout>: 156 4 H 1 -1.347363 -4.074227
6.283270 1.00 1.0079
[1,0]<stdout>: 157 4 H 1 -2.427500 -5.228086
3.604984 1.00 1.0079
[1,0]<stdout>: 158 4 H 1 -1.815796 -2.692735
3.556203 1.00 1.0079
[1,0]<stdout>: 159 4 H 1 0.748101 -2.442404
5.683444 1.00 1.0079
[1,0]<stdout>: 160 4 H 1 2.371573 1.875586
6.065328 1.00 1.0079
[1,0]<stdout>: 161 4 H 1 4.099405 0.628791
4.652379 1.00 1.0079
[1,0]<stdout>: 162 4 H 1 -0.365104 -4.261849
4.787723 1.00 1.0079
[1,0]<stdout>: 163 4 H 1 -3.298941 -5.165586
5.187179 1.00 1.0079
[1,0]<stdout>: 164 4 H 1 -2.305499 5.039400
3.846580 1.00 1.0079
[1,0]<stdout>: 165 4 H 1 1.306033 0.290955
3.680520 1.00 1.0079
[1,0]<stdout>: 166 4 H 1 -4.507331 4.596121
5.154735 1.00 1.0079
[1,0]<stdout>: 167 4 H 1 -4.695076 5.454369
3.586236 1.00 1.0079
[1,0]<stdout>: 168 4 H 1 -5.104934 3.717154
3.696075 1.00 1.0079
[1,0]<stdout>: 169 4 H 1 4.182043 3.723862
4.651993 1.00 1.0079
[1,0]<stdout>: 170 4 H 1 5.025000 2.578757
5.732752 1.00 1.0079
[1,0]<stdout>: 171 4 H 1 4.829790 4.120724
2.594259 1.00 1.0079
[1,0]<stdout>: 172 4 H 1 -5.436450 1.730728
-5.628485 1.00 1.0079
[1,0]<stdout>: 173 4 H 1 -4.751397 0.963776
-4.164957 1.00 1.0079
[1,0]<stdout>: 174 4 H 1 -5.969700 2.353175
-2.893408 1.00 1.0079
[1,0]<stdout>: 175 3 O 8 -3.972762 4.052633
-4.662372 6.00 15.9994
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: SCF PARAMETERS Density guess:
RESTART
[1,0]<stdout>:
--------------------------------------------------------
[1,0]<stdout>: max_scf:
200
[1,0]<stdout>: max_scf_history:
0
[1,0]<stdout>: max_diis:
4
[1,0]<stdout>:
--------------------------------------------------------
[1,0]<stdout>: eps_scf:
1.00E-06
[1,0]<stdout>: eps_scf_history:
0.00E+00
[1,0]<stdout>: eps_diis:
1.00E-01
[1,0]<stdout>: eps_eigval:
1.00E-05
[1,0]<stdout>:
--------------------------------------------------------
[1,0]<stdout>: level_shift [a.u.]:
0.00
[1,0]<stdout>:
--------------------------------------------------------
[1,0]<stdout>: Outer loop SCF in use
[1,0]<stdout>: No variables optimised in outer loop
[1,0]<stdout>: eps_scf
1.00E-06
[1,0]<stdout>: max_scf
200
[1,0]<stdout>: No outer loop optimization
[1,0]<stdout>: step_size
5.00E-01
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: *
[1,0]<stdout>: *** ERROR in fft_radix_operations ***
[1,0]<stdout>: *
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: *** index to radix array not found ***
[1,0]<stdout>:
[1,0]<stdout>:
[1,0]<stdout>: ===== Routine Calling Stack =====
[1,0]<stdout>:
[1,0]<stdout>: 6 pw_env_rebuild
[1,0]<stdout>: 5 qs_env_rebuild_pw_env
[1,0]<stdout>: 4 qs_env_setup
[1,0]<stdout>: 3 qs_init_subsys
[1,0]<stdout>: 2 quickstep_create_force_env
[1,0]<stdout>: 1 CP2K
[1,0]<stdout>: CP2K| Abnormal program termination, stopped by process number 0
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