I am trying to use pFON. I ran the sample provided in the manual. The input file looks like this:
type or paste c$molecule
0 1
Pt -0.20408 1.19210 0.54029
Pt 2.61132 1.04687 0.66196
Pt 0.83227 0.03296 -1.49084
Pt 0.95832 -1.05360 0.92253
Pt -1.66760 -1.07875 -1.02416
$end
$rem
METHOD pbe
MAX_SCF_CYCLES 200
ECP fit-lanl2dz
BASIS lanl2dz
OCCUPATIONS 2 ! pseudo-fractional occupation numbers
FON_NORB 10 ! 10 fractionally occupied orbitals above and below the Fermi level
FON_T_START 1000 ! starting electronic temperature: 1000 K
FON_T_END 0 ! final electronic temperature: 0 K
FON_T_METHOD 2 ! constant cooling scheme
FON_T_SCALE 25 ! reduce the temperature by 25 K per cooling step
FON_E_THRESH 5 ! freeze occupation numbers once DIIS error is 10-5
GEN_SCFMAN false
INTEGRAL_SYMMETRY false
$end
I have run that input 4 times. The first time it ran to an apparent completion. The ouput looks like this (truncated so the forum software doesn’t object):
Running Job 1 of 1 pFON_test.inp
qchem pFON_test.inp_3027445.0 /work/qcscratch/pFON_test/ 1
/work/QChem6p3/exe/qcprog.exe_s pFON_test.inp_3027445.0 /work/qcscratch/pFON_test/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 6.3, Q-Chem, Inc., Pleasanton, CA (2025)
Q-Chem 6.3.0 for Intel X86 EM64T Linux
Q-Chem begins on Wed Jun 18 17:03:50 2025
Host:
0
Scratch files written to /work/qcscratch/pFON_test//
May2125 |scratch|qcdevops|jenkins|workspace|build_RNUM -1
Processing $rem in /work/QChem6p3/config/preferences:
Processing $rem in /root/.qchemrc:
WARNING: BrianQC module will not be invoked for the SCF part
as one of the requested features requires GEN_SCFMAN = FALSE.
Checking the input file for inconsistencies... ...done.
Reading auxiliary files from /work/QChem6p3/qcaux (QCAUX)
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
0 1
Pt -0.20408 1.19210 0.54029
Pt 2.61132 1.04687 0.66196
Pt 0.83227 0.03296 -1.49084
Pt 0.95832 -1.05360 0.92253
Pt -1.66760 -1.07875 -1.02416
$end
$rem
METHOD pbe
MAX_SCF_CYCLES 200
ECP fit-lanl2dz
BASIS lanl2dz
OCCUPATIONS 2 ! pseudo-fractional occupation numbers
FON_NORB 10 ! 10 fractionally occupied orbitals above and below the Fermi level
FON_T_START 1000 ! starting electronic temperature: 1000 K
FON_T_END 0 ! final electronic temperature: 0 K
FON_T_METHOD 2 ! constant cooling scheme
FON_T_SCALE 25 ! reduce the temperature by 25 K per cooling step
FON_E_THRESH 5 ! freeze occupation numbers once DIIS error is 10-5
GEN_SCFMAN false
INTEGRAL_SYMMETRY false
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Pt 0.1121089483 0.0451596959 1.4924250209
2 Pt 2.4420033904 0.2156964253 -0.0902567584
3 Pt -0.2792551127 1.2077465167 -0.7522001137
4 Pt 0.3392477943 -1.3657719210 -0.6284544158
5 Pt -2.6141050203 -0.1028307170 -0.0215137329
----------------------------------------------------------------
Molecular Point Group C1 NOp = 1
Largest Abelian Subgroup C1 NOp = 1
Nuclear Repulsion Energy = 584.07102997 hartrees
There are 45 alpha and 45 beta electrons
Requested basis set is LANL2DZ
There are 40 shells and 110 basis functions
Total QAlloc Memory Limit 1000000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
Pt( 1) Pt( 2) Pt( 3) Pt( 4)
Pt( 2) 2.821768
Pt( 3) 2.557952 2.971124
Pt( 4) 2.557430 2.685569 2.649690
Pt( 5) 3.121883 5.066598 2.775435 3.268897
A cutoff of 1.0D-09 yielded 811 shell pairs
There are 6169 function pairs ( 7355 Cartesian)
Requested basis set is LANL2DZ
Compound shells will be simplified
There are 40 shells and 110 basis functions
A cutoff of 1.0D-09 yielded 811 shell pairs
There are 6169 function pairs ( 7355 Cartesian)
Smallest overlap matrix eigenvalue = 1.92E-03
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000065 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 90.000000 electrons
-------------------------------------------------
Fractional occupation number algorithm turned on.
-------------------------------------------------
Initial Temperature = 1000.000 K
Final Temperature = 0.000 K
-------------------------------------------------
A restricted Kohn-Sham SCF calculation will be
performed using Pulay DIIS extrapolation
Exchange: PBE Correlation: PBE
Using SG-1 standard quadrature grid
SCF converges when DIIS error is below 1.0E-05
using 30 threads for integral computing
-------------------------------------------------------
OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
---- Fractional Occupation Number Information ----
Temperature = 1000.000 K
Fermi level = -0.165532 Hartree
HOMO-LUMO gap = 0.002784 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 2.66e-02
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -596.0997274798 2.66E-02
---- Fractional Occupation Number Information ----
Temperature = 975.000 K
Fermi level = -0.110959 Hartree
HOMO-LUMO gap = 0.010281 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 9.26e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
2 -595.5298468261 9.26E-03
---- Fractional Occupation Number Information ----
Temperature = 950.000 K
Fermi level = -0.153529 Hartree
HOMO-LUMO gap = 0.006869 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 5.99e-02
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
3 -577.5343070137 5.99E-02
---- Fractional Occupation Number Information ----
Temperature = 925.000 K
Fermi level = -0.242013 Hartree
HOMO-LUMO gap = 0.005797 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 5.44e-02
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
4 -584.5579769609 5.44E-02
---- Fractional Occupation Number Information ----
Temperature = 900.000 K
Fermi level = -0.171867 Hartree
HOMO-LUMO gap = 0.001879 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 1.10e-02
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
5 -595.4649702712 1.10E-02
-----
truncated
-----
90 -595.6554025938 6.50E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.188138 Hartree
HOMO-LUMO gap = 0.002842 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 6.56e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
91 -595.6534187216 6.56E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.188062 Hartree
HOMO-LUMO gap = 0.003925 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 6.48e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
92 -595.6563446419 6.48E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.188249 Hartree
HOMO-LUMO gap = 0.003845 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 6.62e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
93 -595.6522885618 6.62E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.188274 Hartree
HOMO-LUMO gap = 0.004309 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 6.63e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
94 -595.6520583744 6.63E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.188271 Hartree
HOMO-LUMO gap = 0.003781 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 6.72e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
95 -595.6495738685 6.72E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.188275 Hartree
HOMO-LUMO gap = 0.002695 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 6.54e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
96 -595.6546902109 6.54E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.187407 Hartree
HOMO-LUMO gap = 0.002783 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 6.31e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
97 -595.6622976023 6.31E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.187870 Hartree
HOMO-LUMO gap = 0.002801 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 6.91e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
98 -595.6332978143 6.91E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.187294 Hartree
HOMO-LUMO gap = 0.001155 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 6.72e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
99 -595.6414227856 6.72E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.190307 Hartree
HOMO-LUMO gap = 0.003739 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 5.62e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
100 -595.6770191962 5.62E-03
139 -595.7703033642 1.35E-05
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.187785 Hartree
HOMO-LUMO gap = 0.000156 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 1.46e-05
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
140 -595.7703023066 1.46E-05
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.187784 Hartree
HOMO-LUMO gap = 0.000156 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 3.43e-06
thresh = 1.00e-05
---- Fractional Occupation Number Information End ----
141 -595.7703033194 3.43E-06 Convergence criterion met
---------------------------------------
SCF time: CPU 164.42 s wall 5.50 s
SCF energy = -595.77030332
Total energy = -595.77030332
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-3.7892 -3.7885 -3.7865 -3.7673 -3.7536 -2.0577 -2.0487 -2.0459
-2.0453 -2.0412 -2.0405 -2.0352 -2.0326 -2.0298 -2.0292 -2.0166
-2.0165 -2.0134 -2.0036 -1.9987 -0.3853 -0.3350 -0.3140 -0.3048
-0.3037 -0.2861 -0.2786 -0.2750 -0.2720 -0.2672 -0.2321 -0.2255
-0.2224 -0.2206 -0.2188 -0.2166 -0.2160 -0.2118 -0.2085 -0.2047
-0.2027 -0.1993 -0.1978 -0.1914 -0.1879
-- Virtual --
-0.1877 -0.1862 -0.1531 -0.1518 -0.1300 -0.0468 -0.0351 -0.0313
-0.0294 -0.0233 -0.0199 0.0227 0.0240 0.0362 0.0417 0.0431
0.0445 0.0642 0.0709 0.0745 0.0763 0.0999 0.1023 0.1030
0.1061 0.1088 0.1509 0.1523 0.1966 0.2210 0.2268 0.2446
0.2818 0.3075 0.3162 0.3268 0.3294 0.3440 0.3798 0.3825
0.4380 0.4432 0.4514 0.4595 0.4716 0.4754 0.4809 0.5169
0.5204 0.5277 0.5375 0.5620 0.5685 0.5757 0.6053 0.6254
0.6417 0.6497 0.6612 0.6671 3.8225 5.2580 5.6371 6.7849
7.3361
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 Pt 0.062831
2 Pt -0.059849
3 Pt 0.046017
4 Pt 0.067138
5 Pt -0.116138
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X 0.6588 Y -0.1871 Z 0.0786
Tot 0.6894
Quadrupole Moments (Debye-Ang)
XX -117.3472 XY 1.8136 YY -112.0469
XZ -0.5237 YZ -0.0339 ZZ -112.1663
Octopole Moments (Debye-Ang^2)
XXX 4.0997 XXY -0.2560 XYY 1.6592
YYY -3.8152 XXZ -0.5034 XYZ 2.8013
YYZ -9.7236 XZZ 1.4077 YZZ 0.9022
ZZZ 10.9915
Hexadecapole Moments (Debye-Ang^3)
XXXX -1916.1394 XXXY 49.0727 XXYY -441.9946
XYYY -6.5485 YYYY -584.5757 XXXZ -12.5558
XXYZ -2.3480 XYYZ 0.3526 YYYZ 2.5706
XXZZ -444.7633 XYZZ -3.5306 YYZZ -189.4255
XZZZ 1.5728 YZZZ -0.3284 ZZZZ -554.3558
-----------------------------------------------------------------
Total job time: 5.68s(wall), 167.92s(cpu)
Wed Jun 18 17:03:56 2025
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
I ran it again, 3 more times, and it fails, the SCF does not converge. The failure is different in every run.
This is the output from the final run:
Running Job 1 of 1 pFON_test.inp
qchem pFON_test.inp_3029317.0 /work/qcscratch/pFON_test/ 1
/work/QChem6p3/exe/qcprog.exe_s pFON_test.inp_3029317.0 /work/qcscratch/pFON_test/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 6.3, Q-Chem, Inc., Pleasanton, CA (2025)
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"Software for the frontiers of quantum chemistry:
An overview of developments in the Q-Chem 5 package"
J. Chem. Phys. 155, 084801 (2021)
https://doi.org/10.1063/5.0055522 (open access)
Q-Chem 6.3.0 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 12.8.2 (Cortisol Injector).
http://arma.sourceforge.net/
Q-Chem begins on Wed Jun 18 17:43:13 2025
Host:
0
Scratch files written to /work/qcscratch/pFON_test//
May2125 |scratch|qcdevops|jenkins|workspace|build_RNUM -1
Processing $rem in /work/QChem6p3/config/preferences:
Processing $rem in /root/.qchemrc:
WARNING: BrianQC module will not be invoked for the SCF part
as one of the requested features requires GEN_SCFMAN = FALSE.
Checking the input file for inconsistencies... ...done.
Reading auxiliary files from /work/QChem6p3/qcaux (QCAUX)
--------------------------------------------------------------
User input:
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$molecule
0 1
Pt -0.20408 1.19210 0.54029
Pt 2.61132 1.04687 0.66196
Pt 0.83227 0.03296 -1.49084
Pt 0.95832 -1.05360 0.92253
Pt -1.66760 -1.07875 -1.02416
$end
$rem
METHOD pbe
MAX_SCF_CYCLES 200
ECP fit-lanl2dz
BASIS lanl2dz
OCCUPATIONS 2 ! pseudo-fractional occupation numbers
FON_NORB 10 ! 10 fractionally occupied orbitals above and below the Fermi level
FON_T_START 1000 ! starting electronic temperature: 1000 K
FON_T_END 0 ! final electronic temperature: 0 K
FON_T_METHOD 2 ! constant cooling scheme
FON_T_SCALE 25 ! reduce the temperature by 25 K per cooling step
FON_E_THRESH 5 ! freeze occupation numbers once DIIS error is 10-5
GEN_SCFMAN false
INTEGRAL_SYMMETRY false
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Pt 0.1121089483 0.0451596959 1.4924250209
2 Pt 2.4420033904 0.2156964253 -0.0902567584
3 Pt -0.2792551127 1.2077465167 -0.7522001137
4 Pt 0.3392477943 -1.3657719210 -0.6284544158
5 Pt -2.6141050203 -0.1028307170 -0.0215137329
----------------------------------------------------------------
Molecular Point Group C1 NOp = 1
Largest Abelian Subgroup C1 NOp = 1
Nuclear Repulsion Energy = 584.07102997 hartrees
There are 45 alpha and 45 beta electrons
Requested basis set is LANL2DZ
There are 40 shells and 110 basis functions
Total QAlloc Memory Limit 1000000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
Pt( 1) Pt( 2) Pt( 3) Pt( 4)
Pt( 2) 2.821768
Pt( 3) 2.557952 2.971124
Pt( 4) 2.557430 2.685569 2.649690
Pt( 5) 3.121883 5.066598 2.775435 3.268897
A cutoff of 1.0D-09 yielded 811 shell pairs
There are 6169 function pairs ( 7355 Cartesian)
Requested basis set is LANL2DZ
Compound shells will be simplified
There are 40 shells and 110 basis functions
A cutoff of 1.0D-09 yielded 811 shell pairs
There are 6169 function pairs ( 7355 Cartesian)
Smallest overlap matrix eigenvalue = 1.92E-03
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000065 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 90.000000 electrons
-------------------------------------------------
Fractional occupation number algorithm turned on.
-------------------------------------------------
Initial Temperature = 1000.000 K
Final Temperature = 0.000 K
-------------------------------------------------
A restricted Kohn-Sham SCF calculation will be
performed using Pulay DIIS extrapolation
Exchange: PBE Correlation: PBE
Using SG-1 standard quadrature grid
SCF converges when DIIS error is below 1.0E-05
using 30 threads for integral computing
-------------------------------------------------------
OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
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---- Fractional Occupation Number Information ----
Temperature = 1000.000 K
Fermi level = -0.165532 Hartree
HOMO-LUMO gap = 0.002784 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 2.66e-02
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -596.0997274798 2.66E-02
------
truncated
------
199 -595.7540994741 2.36E-03
---- Fractional Occupation Number Information ----
Temperature = 25.000 K
Fermi level = -0.189001 Hartree
HOMO-LUMO gap = 0.004548 Hartree
Number of active orbitals = 20
Number of active electrons = 10
EMax = 5.54e-03
thresh = 1.00e-05
Generating Pseudo-Fermi distribution of occupation numbers.
--
# Rescaled active electrons = 10.000
Writing occupation numbers to disk ...
---- Fractional Occupation Number Information End ----
200 -595.6970421624 5.54E-03 Convergence failure
Q-Chem fatal error occurred in module scfman/scfman.C, line 5636:
SCF failed to converge
Please submit a crash report at q-chem.com/reporter
Any idea why it failed after the first success?