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#1 2021-03-12 13:13:32
- thomasmalcomson
- Member
- Registered: 2020-09-22
- Posts: 8
NANs encountered errors
I am attempting to put together an input file utilising an inline basis set utilising the following input file:
* Uranyl dication
* Working symmetry D2h
* RHF Occupation is
* ag b2g b1g b3g au b2u b1u b3u
* 7 2 1 2 0 3 5 3
*
* 6pz: b1u orbital 8
&GATEWAY
SYMMETRY
XY XZ XYZ
TITLE
UO2 dication
EXPERT
* URANIUM (12s,11p,10d,8f) -> [8s,7p,6d,4f]
Basis set
U.ECP / inline
32.00 3
* S-type functions
12 8
1534.9336000
227.7483800
30.6968310
18.1706260
10.8135370
2.7332980
1.4314980
0.6152980
0.2866390
0.0711700
0.0305390
0.0050000
0.0009200 -0.0006950 0.0002230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0036820 -0.0022930 0.0007220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.1502310 0.0724440 -0.0217020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.9039950 -0.4905590 0.1497960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-1.4859220 0.8898400 -0.2761100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1.1244040 -1.1157580 0.3765790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3510760 -0.3336500 0.1244080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* P-type functions
11 7
553.3452500
109.2550100
23.4760300
6.7944720
5.4323190
2.7021690
1.4938570
0.7928170
0.3515420
0.1439620
0.0050000
-0.0016100 -0.0010750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0110870 -0.0080420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0466190 -0.0279690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.6441530 0.4690490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.5204550 -0.4926390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.6311540 -0.3757660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* D-type functions
10 6
81.2028580
18.3255750
10.4546990
3.6663120
1.9233490
0.9896380
0.4953460
0.2044550
0.0732730
0.0050000
-0.0016200 -0.0006390 0.0000000 0.0000000 0.0000000 0.0000000
-0.0251810 -0.0070210 0.0000000 0.0000000 0.0000000 0.0000000
0.0896320 0.0266420 0.0000000 0.0000000 0.0000000 0.0000000
-0.4094290 -0.1571320 0.0000000 0.0000000 0.0000000 0.0000000
-0.4822600 -0.1575720 0.0000000 0.0000000 0.0000000 0.0000000
-0.2109030 -0.0011000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* F-type functions
8 4
55.3345250
16.5886490
4.7575180
2.3875500
1.1301950
0.4895350
0.1814200
0.0050000
0.0012940 0.0000000 0.0000000 0.0000000
0.0098570 0.0000000 0.0000000 0.0000000
0.1303860 0.0000000 0.0000000 0.0000000
0.3180830 0.0000000 0.0000000 0.0000000
0.3953140 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
PP, u, 60, 5 ;
1; ! ul potential
2,1.000000000,0.000000000;
1; ! s-ul potential
2,16.414038690,536.516627780;
1; ! p-ul potential
2,9.060556060,169.544924650;
1; ! d-ul potential
2,8.831831980,142.615598370;
1; ! f-ul potential
2,7.018516290,60.393076020;
1; ! g-ul potential
2,12.804088440,-60.129989580;
Spectral
End of Spectral
*
U 0.000000 0.000000 0.000000 /Angstrom
End of basis set
Basis set
* OXYGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f]
O / inline
8.00 3
* S-type functions
10 4
1.533000E+04
2.299000E+03
5.224000E+02
1.473000E+02
4.755000E+01
1.676000E+01
6.207000E+00
1.752000E+00
6.882000E-01
2.384000E-01
5.080000E-04 -1.150000E-04 0.000000E+00 0.000000E+00
3.929000E-03 -8.950000E-04 0.000000E+00 0.000000E+00
2.024300E-02 -4.636000E-03 0.000000E+00 0.000000E+00
7.918100E-02 -1.872400E-02 0.000000E+00 0.000000E+00
2.306870E-01 -5.846300E-02 0.000000E+00 0.000000E+00
4.331180E-01 -1.364630E-01 0.000000E+00 0.000000E+00
3.502600E-01 -1.757400E-01 0.000000E+00 0.000000E+00
4.272800E-02 1.609340E-01 1.000000E+00 0.000000E+00
-8.154000E-03 6.034180E-01 0.000000E+00 0.000000E+00
2.381000E-03 3.787650E-01 0.000000E+00 1.000000E+00
* P-type functions
5 3
3.446000E+01
7.749000E+00
2.280000E+00
7.156000E-01
2.140000E-01
1.592800E-02 0.000000E+00 0.000000E+00
9.974000E-02 0.000000E+00 0.000000E+00
3.104920E-01 0.000000E+00 0.000000E+00
4.910260E-01 1.000000E+00 0.000000E+00
3.363370E-01 0.000000E+00 1.000000E+00
* D-type functions
2 2
2.314000E+00
6.450000E-01
1.000000E+00 0.000000E+00
0.000000E+00 1.000000E+00
* F-type functions
1 1
1.428000E+00
1.0000000
*
O 0.000000 0.000000 1.709 /Angstrom
End of basis set
&SEWARD
CHOLESKY
END OF INPUT
&SCF
CHARGE
2
KSDFT
PBE
END OF INPUTGATEWAY and SEWARD proceed as expected, however, upon entering the SCF module a few errors are encountered, namely:
1) WARNING: WARNING: trace of density is inconsistent with occupation !
2) NANs encountered
The full output is:
This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: 19.11
OPENMOLCASO
OPE tag: 1601-g4377c3d
OpenMolcas is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License version 2.1.
OpenMolcas is distributed in the hope that it will be useful, but it
is provided "as is" and without any express or implied warranties.
For more details see the full text of the license in the file
LICENSE or in <http://www.gnu.org/licenses/>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py2.11 *
* build 1000f9fde38f504bc73df23ba5fd8732 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
Host name: comp05-31 (Linux)
C Compiler ID: GNU
C flags: -std=gnu99
Fortran Compiler ID: GNU
Fortran flags: -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fmax-stack-var-size=1048576
Definitions: _MOLCAS_;_I8_;_LINUX_;_GA_;_MOLCAS_MPP_
Parallel: ON (GA=ON)
------------------------------------------------------------------------------------
|
| Project: UO2_12-12_ECP
| Submitted from: /mmfs1/scratch/hpc/30/malcomst/malcomst_7626191
| Scratch area: /home/data/tmp/7626191.1.serial/UO2_12-12_ECP
| Save outputs to: /mmfs1/scratch/hpc/30/malcomst/malcomst_7626191
| Molcas: /usr/shared_apps/packages/openmolcas-2020.11-gcc
|
| Scratch area is empty
|
| MOLCAS_DRIVER = /mmfs1/shared_apps/packages/openmolcas-2020.11-gcc/sbin/pymolcas
| MOLCAS_NPROCS = 1
| MOLCAS_SOURCE = /usr/shared_apps/packages/openmolcas-2020.11-gcc
| MOLCAS_STRUCTURE = 0
|
------------------------------------------------------------------------------------
++ --------- Input file ---------
&GATEWAY
SYMMETRY
XY XZ XYZ
TITLE
UO2 dication
EXPERT
Basis set
U.ECP / inline
32.00 3
12 8
1534.9336000
227.7483800
30.6968310
18.1706260
10.8135370
2.7332980
1.4314980
0.6152980
0.2866390
0.0711700
0.0305390
0.0050000
0.0009200 -0.0006950 0.0002230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0036820 -0.0022930 0.0007220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.1502310 0.0724440 -0.0217020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.9039950 -0.4905590 0.1497960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-1.4859220 0.8898400 -0.2761100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1.1244040 -1.1157580 0.3765790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3510760 -0.3336500 0.1244080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
11 7
553.3452500
109.2550100
23.4760300
6.7944720
5.4323190
2.7021690
1.4938570
0.7928170
0.3515420
0.1439620
0.0050000
-0.0016100 -0.0010750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0110870 -0.0080420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0466190 -0.0279690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.6441530 0.4690490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.5204550 -0.4926390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.6311540 -0.3757660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
10 6
81.2028580
18.3255750
10.4546990
3.6663120
1.9233490
0.9896380
0.4953460
0.2044550
0.0732730
0.0050000
-0.0016200 -0.0006390 0.0000000 0.0000000 0.0000000 0.0000000
-0.0251810 -0.0070210 0.0000000 0.0000000 0.0000000 0.0000000
0.0896320 0.0266420 0.0000000 0.0000000 0.0000000 0.0000000
-0.4094290 -0.1571320 0.0000000 0.0000000 0.0000000 0.0000000
-0.4822600 -0.1575720 0.0000000 0.0000000 0.0000000 0.0000000
-0.2109030 -0.0011000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
8 4
55.3345250
16.5886490
4.7575180
2.3875500
1.1301950
0.4895350
0.1814200
0.0050000
0.0012940 0.0000000 0.0000000 0.0000000
0.0098570 0.0000000 0.0000000 0.0000000
0.1303860 0.0000000 0.0000000 0.0000000
0.3180830 0.0000000 0.0000000 0.0000000
0.3953140 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
PP, u, 60, 5
1
! ul potential
2,1.000000000,0.000000000
1
! s-ul potential
2,16.414038690,536.516627780
1
! p-ul potential
2,9.060556060,169.544924650
1
! d-ul potential
2,8.831831980,142.615598370
1
! f-ul potential
2,7.018516290,60.393076020
1
! g-ul potential
2,12.804088440,-60.129989580
Spectral
End of Spectral
U 0.000000 0.000000 0.000000 /Angstrom
End of basis set
Basis set
O / inline
8.00 3
10 4
1.533000E+04
2.299000E+03
5.224000E+02
1.473000E+02
4.755000E+01
1.676000E+01
6.207000E+00
1.752000E+00
6.882000E-01
2.384000E-01
5.080000E-04 -1.150000E-04 0.000000E+00 0.000000E+00
3.929000E-03 -8.950000E-04 0.000000E+00 0.000000E+00
2.024300E-02 -4.636000E-03 0.000000E+00 0.000000E+00
7.918100E-02 -1.872400E-02 0.000000E+00 0.000000E+00
2.306870E-01 -5.846300E-02 0.000000E+00 0.000000E+00
4.331180E-01 -1.364630E-01 0.000000E+00 0.000000E+00
3.502600E-01 -1.757400E-01 0.000000E+00 0.000000E+00
4.272800E-02 1.609340E-01 1.000000E+00 0.000000E+00
-8.154000E-03 6.034180E-01 0.000000E+00 0.000000E+00
2.381000E-03 3.787650E-01 0.000000E+00 1.000000E+00
5 3
3.446000E+01
7.749000E+00
2.280000E+00
7.156000E-01
2.140000E-01
1.592800E-02 0.000000E+00 0.000000E+00
9.974000E-02 0.000000E+00 0.000000E+00
3.104920E-01 0.000000E+00 0.000000E+00
4.910260E-01 1.000000E+00 0.000000E+00
3.363370E-01 0.000000E+00 1.000000E+00
2 2
2.314000E+00
6.450000E-01
1.000000E+00 0.000000E+00
0.000000E+00 1.000000E+00
1 1
1.428000E+00
1.0000000
O 0.000000 0.000000 1.709 /Angstrom
End of basis set
&SEWARD
CHOLESKY
END OF INPUT
&SCF
CHARGE
2
KSDFT
PBE
END OF INPUT
-- ----------------------------------
--- Start Module: gateway at Fri Mar 12 11:10:49 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used, running in SERIAL mode
available to each process: 2.0 GB of memory, 1 thread?
pid: 448415
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
###############################################################################
###############################################################################
### ###
### ###
### WARNING: EXPERT option is ON! ###
### ###
### ###
###############################################################################
###############################################################################
GuessOrb option turned off!
GuessOrb option turned off!
Title:
UO2 dication
++ Symmetry information:
---------------------
--- Group Generators ---
Rotation around the z-axis
Rotation around the y-axis
Inversion through the origin
Character Table for D2h
E C2(z) C2(y) C2(x) i s(xy) s(xz) s(yz)
ag 1 1 1 1 1 1 1 1
b2g 1 -1 1 -1 1 -1 1 -1 xz, Ry
b1g 1 1 -1 -1 1 1 -1 -1 xy, Rz
b3g 1 -1 -1 1 1 -1 -1 1 yz, Rx
au 1 1 1 1 -1 -1 -1 -1 I
b2u 1 -1 1 -1 -1 1 -1 1 y
b1u 1 1 -1 -1 -1 -1 1 1 z
b3u 1 -1 -1 1 -1 1 1 -1 x
--
++ Basis set information:
----------------------
Basis set label: U.ECP...........................................................................
Electronic valence basis set:
------------------
Associated Effective Charge 32.000000 au
Associated Actual Charge 92.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 12 8 X
p 11 7 X
d 10 6 X
f 8 4 X
Pseudo Potential specification:
=======================================
Potential nTerms
H 1
s-H 1
p-H 1
d-H 1
f-H 1
g-H 1
Effective Core Potential specification:
=======================================
Basis set label: O...............................................................................
Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 10 4 X
p 5 3 X
d 2 2 X
f 1 1 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 U 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 3.229542 0.000000 0.000000 1.709000
3 O 0.000000 0.000000 -3.229542 0.000000 0.000000 -1.709000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 U 2 O 3 O
1 U 0.000000
2 O 3.229542 0.000000
3 O 3.229542 6.459084 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 U 2 O 3 O
1 U 0.000000
2 O 1.709000 0.000000
3 O 1.709000 3.418000 0.000000
--
Nuclear Potential Energy 168.44494016 au
--- Stop Module: gateway at Fri Mar 12 11:10:49 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /mmfs1/scratch/hpc/30/malcomst/malcomst_7626191
--- Start Module: seward at Fri Mar 12 11:10:49 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used, running in SERIAL mode
available to each process: 2.0 GB of memory, 1 thread?
pid: 448418
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals modified with ECP contributions
Velocity integrals
Pseudo Potential integrals
Orbital angular momentum around ( 0.0000 0.0000 0.0000 )
Velocity quadrupole around ( 0.0000 0.0000 0.0000 )
Cholesky decomposed two-electron repulsion integrals
- CD Threshold: 0.10E-03
Integrals are discarded if absolute value <: 0.10E-39
Integral cutoff threshold is set to <: 0.10E-39
Unitary symmetry adaptation
Nuclear Potential Energy 168.44494016 au
Basis set specifications :
Symmetry species ag b2g b1g b3g au b2u b1u b3u
Basis functions 33 13 9 13 7 22 28 22
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
Cholesky vectors 134 75 64 75 42 81 104 81
--- Stop Module: seward at Fri Mar 12 11:10:52 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /mmfs1/scratch/hpc/30/malcomst/malcomst_7626191
--- Module seward spent 3 seconds ---
--- Start Module: scf at Fri Mar 12 11:10:52 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used, running in SERIAL mode
available to each process: 2.0 GB of memory, 1 thread?
pid: 448424
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Input section:
--------------
Header of the integral files:
UO2 dication
Integrals generated by seward 4.2.0 , Fri Mar 12 11:10:49 2021
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 U 0.00000000 0.00000000 0.00000000
2 O 0.00000000 0.00000000 1.70900000
3 O 0.00000000 0.00000000 -1.70900000
-----------------------------------------------------
Nuclear repulsion energy = 168.44494016
--
++ Orbital specifications:
-----------------------
Symmetry species 1 2 3 4 5 6 7 8
ag b2g b1g b3g au b2u b1u b3u
Frozen orbitals 0 0 0 0 0 0 0 0
Aufbau 23
Start temperature = 0.500
End temperature = 0.010
Temperature Factor= 0.460
Deleted orbitals 1 0 0 0 0 0 0 0
Total number of orbitals 32 13 9 13 7 22 28 22
Number of basis functions 33 13 9 13 7 22 28 22
--
Molecular charge 2.000
A smaller intermediate grid will be used the first few iterations.
++ Optimization specifications:
----------------------------
SCF Algorithm: LK-Cholesky
D(i)-D(i-1) density differences are used
Number of density matrices in core 5
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-08
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-04
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.75E-01
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
--
Starting vectors from core diagonalization
Modify the NQ grid!
++ Convergence information
PBE iterations: Energy and convergence statistics
Iter Tot. PBE One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
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### WARNING: WARNING: trace of density is inconsistent ###
### with occupation ! ###
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SymBlock: 2 deviation: -37.5346783 2.4476841 39.9823624
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### WARNING: WARNING: trace of density is inconsistent ###
### with occupation ! ###
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SymBlock: 3 deviation: -29.8092307 2.2631476 32.0723784
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### WARNING: WARNING: trace of density is inconsistent ###
### with occupation ! ###
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SymBlock: 4 deviation: -38.4328576 2.4476841 40.8805417
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### ###
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### WARNING: WARNING: trace of density is inconsistent ###
### with occupation ! ###
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SymBlock: 5 deviation: -1.5832489 1.9990304 3.5822793
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### WARNING: WARNING: trace of density is inconsistent ###
### with occupation ! ###
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SymBlock: 6 deviation: -159.7686894 7.9880634 167.7567529
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### WARNING: WARNING: trace of density is inconsistent ###
### with occupation ! ###
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SymBlock: 7 deviation: -211.9109691 9.9952359 221.9062050
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### WARNING: WARNING: trace of density is inconsistent ###
### with occupation ! ###
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SymBlock: 8 deviation: -Infinity 7.9880634 Infinity
!!! WARNING !!!
NANs encountered
The numbers in the array will now be checked.
There are 528 elements.
Element nr. 1 is NaN
Element nr. 2 is NaN
Element nr. 3 is NaN
Element nr. 4 is NaN
Element nr. 5 is NaN
Element nr. 6 is NaN
Element nr. 7 is NaN
Element nr. 8 is NaN
Element nr. 9 is NaN
Element nr. 10 is NaN
Element nr. 11 is NaN
Element nr. 12 is NaN
Element nr. 13 is NaN
Element nr. 14 is NaN
Element nr. 15 is NaN
Element nr. 16 is NaN
Element nr. 17 is NaN
Element nr. 18 is NaN
Element nr. 19 is NaN
Element nr. 20 is NaN
Element nr. 21 is NaN
Element nr. 22 is NaN
Element nr. 23 is NaN
Element nr. 24 is NaN
Element nr. 25 is NaN
Element nr. 26 is NaN
Element nr. 27 is NaN
Element nr. 28 is NaN
Element nr. 29 is NaN
Element nr. 30 is NaN
Element nr. 31 is NaN
Element nr. 32 is NaN
Element nr. 33 is NaN
Element nr. 34 is NaN
Element nr. 35 is NaN
Element nr. 36 is NaN
Element nr. 37 is NaN
Element nr. 38 is NaN
Element nr. 39 is NaN
Element nr. 40 is NaN
Element nr. 41 is NaN
Element nr. 42 is NaN
Element nr. 43 is NaN
Element nr. 44 is NaN
Element nr. 45 is NaN
Element nr. 46 is NaN
Element nr. 47 is NaN
Element nr. 48 is NaN
Element nr. 49 is NaN
Element nr. 50 is NaN
Element nr. 51 is NaN
Element nr. 52 is NaN
Element nr. 53 is NaN
Element nr. 54 is NaN
Element nr. 55 is NaN
Element nr. 56 is NaN
Element nr. 57 is NaN
Element nr. 58 is NaN
Element nr. 59 is NaN
Element nr. 60 is NaN
Element nr. 61 is NaN
Element nr. 62 is NaN
Element nr. 63 is NaN
Element nr. 64 is NaN
Element nr. 65 is NaN
Element nr. 66 is NaN
Element nr. 67 is NaN
Element nr. 68 is NaN
Element nr. 69 is NaN
Element nr. 70 is NaN
Element nr. 71 is NaN
Element nr. 72 is NaN
Element nr. 73 is NaN
Element nr. 74 is NaN
Element nr. 75 is NaN
Element nr. 76 is NaN
Element nr. 77 is NaN
Element nr. 78 is NaN
Element nr. 79 is NaN
Element nr. 80 is NaN
Element nr. 81 is NaN
Element nr. 82 is NaN
Element nr. 83 is NaN
Element nr. 84 is NaN
Element nr. 85 is NaN
Element nr. 86 is NaN
Element nr. 87 is NaN
Element nr. 88 is NaN
Element nr. 89 is NaN
Element nr. 90 is NaN
Element nr. 91 is NaN
Element nr. 92 is NaN
Element nr. 93 is NaN
Element nr. 94 is NaN
Element nr. 95 is NaN
Element nr. 96 is NaN
Element nr. 97 is NaN
Element nr. 98 is NaN
Element nr. 99 is NaN
Element nr. 100 is NaN
...too many. I give up here.
There were a total of 528 NANs
--- Stop Module: scf at Fri Mar 12 11:10:52 2021 /rc=_RC_INTERNAL_ERROR_ ---
*** files: xmldump
saved to directory /mmfs1/scratch/hpc/30/malcomst/malcomst_7626191
.########################################################.
.# Some internal inconsistency of the code was detected #.
.########################################################.
Timing: Wall=3.86 User=3.53 System=0.24Can anyone offer any advice on how to circumvent this issue, it would be greatly apprecited.
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#2 2021-03-12 13:40:32
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: NANs encountered errors
I don't know why, but if you run GUESSORB before SCF, even though it doesn't create any orbitals, it works.
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