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Materials Studio DMol^3 version 2017

compiled on May 19 2016 09:59:33
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Density Functional Theory Electronic Structure Program
Copyright (c) 2016, Dassault Systemes, all rights reserved.
Cite work using this program as:
B. Delley, J. Chem. Phys. 92, 508 (1990).
B. Delley, J. Chem. Phys. 113, 7756 (2000).
DMol^3 is available as part of Materials Studio.
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DATE: Apr 19 04:59:22 2018

Job started on host JATHIN

This run uses 1 processors

Message: License checkout of MS_dmol successful

Basis set is read from file:

C:\Program Files (x86)\BIOVIA\Materials Studio 17.1 x64
Server\share\Resources\Quantum\DMol3\BASFILE_v3.5

no INCOOR file: try ZMAT

no ZMAT file: try CAR

Geometry is read from file: graphene__3_.car

INCOOR, atomic coordinates in au (for archive):

______________________________________________________________________>8

$coordinates
Si -11.92106117242493
Si -7.97247843425082
O -9.50294910356710
O -6.44200776493454
O -10.39059050310864
O -5.55436636539300
Si -4.02389569607671
Si -0.07531295790261
O -1.60578362721889
O 1.45515771141368
O -2.49342502676043
O 2.34279911095521
Si -11.92106117242493
Si -7.97247843425082
O -9.50294910356710
O -6.44200776493454
O -10.39059050310864
O -5.55436636539300
Si -4.02389569607671
Si -0.07531295790261
-9.55715226729866 -1.99616302146321
-5.60856952912455 0.52180255378450
-7.13904019844084 -1.99616302146321
-4.07809885980827 -1.99616302146321
-3.19045746026673 0.52180255378450
-8.02668159798237 0.52180255378450
-9.55715226729866 -1.99616302146321
-5.60856952912455 0.52180255378450
-7.13904019844084 -1.99616302146321
-4.07809885980827 -1.99616302146321
-3.19045746026673 0.52180255378450
-8.02668159798237 0.52180255378450
-1.65998679095045 -1.99616302146321
2.28859594722366 0.52180255378450
0.75812527790738 -1.99616302146321
3.81906661653994 -1.99616302146321
4.70670801608148 0.52180255378450
-0.12951612163416 0.52180255378450
-1.65998679095045 -1.99616302146321
2.28859594722366 0.52180255378450
O -1.60578362721889 0.75812527790738 -1.99616302146321
O 1.45515771141368 3.81906661653994 -1.99616302146321
O -2.49342502676043 4.70670801608148 0.52180255378450
O 2.34279911095521 -0.12951612163416 0.52180255378450
Si -11.92106117242493 -9.55715226729866 3.03976812903221
Si -7.97247843425082 -5.60856952912455 5.55773370427992
O -9.50294910356710 -7.13904019844084 3.03976812903221
O -6.44200776493454 -4.07809885980827 3.03976812903221
O -10.39059050310864 -3.19045746026673 5.55773370427992
O -5.55436636539300 -8.02668159798237 5.55773370427992
Si -4.02389569607671 -9.55715226729866 3.03976812903221
Si -0.07531295790261 -5.60856952912455 5.55773370427992
O -1.60578362721889 -7.13904019844084 3.03976812903221
O 1.45515771141368 -4.07809885980827 3.03976812903221
O -2.49342502676043 -3.19045746026673 5.55773370427992
O 2.34279911095521 -8.02668159798237 5.55773370427992
Si -11.92106117242493 -1.65998679095045 3.03976812903221
Si -7.97247843425082 2.28859594722366 5.55773370427992
O -9.50294910356710 0.75812527790738 3.03976812903221
O -6.44200776493454 3.81906661653994 3.03976812903221
O -10.39059050310864 4.70670801608148 5.55773370427992
O -5.55436636539300 -0.12951612163416 5.55773370427992
Si -4.02389569607671 -1.65998679095045 3.03976812903221
Si -0.07531295790261 2.28859594722366 5.55773370427992
O -1.60578362721889 0.75812527790738 3.03976812903221
O 1.45515771141368 3.81906661653994 3.03976812903221
O -2.49342502676043 4.70670801608148 5.55773370427992
O 2.34279911095521 -0.12951612163416 5.55773370427992
Si 3.87326978027150 -9.55715226729866 -1.99616302146321
Si 3.87326978027150 -1.65998679095045 -1.99616302146321
Si 3.87326978027150 -9.55715226729866 3.03976812903221
Si 3.87326978027150 -1.65998679095045 3.03976812903221
Si -11.92106117242493 6.23717868539777 -1.99616302146321
Si -4.02389569607671 6.23717868539777 -1.99616302146321
Si -11.92106117242493 6.23717868539777 3.03976812903221
Si -4.02389569607671 6.23717868539777 3.03976812903221
Si 3.87326978027150 6.23717868539777 -1.99616302146321
Si 3.87326978027150 6.23717868539777 3.03976812903221
Si -11.92106117242493 -9.55715226729866 8.07569927952763
O -9.50294910356710 -7.13904019844084 8.07569927952763
O -6.44200776493454 -4.07809885980827 8.07569927952763
Si -4.02389569607671 -9.55715226729866 8.07569927952763
O -1.60578362721889 -7.13904019844084 8.07569927952763
O 1.45515771141368 -4.07809885980827 8.07569927952763
Si -11.92106117242493 -1.65998679095045 8.07569927952763
O -9.50294910356710 0.75812527790738 8.07569927952763
O -6.44200776493454 3.81906661653994 8.07569927952763
Si -4.02389569607671 -1.65998679095045 8.07569927952763
O -1.60578362721889 0.75812527790738 8.07569927952763
O 1.45515771141368 3.81906661653994 8.07569927952763
Si 3.87326978027150 -9.55715226729866 8.07569927952763
Si 3.87326978027150 -1.65998679095045 8.07569927952763
Si -11.92106117242493 6.23717868539777 8.07569927952763
Si -4.02389569607671 6.23717868539777 8.07569927952763
Si 3.87326978027150 6.23717868539777 8.07569927952763
$end
______________________________________________________________________>8
N_atoms = 75 N_atom_types = 2

INPUT_DMOL keywords (for archive):

______________________________________________________________________>8

#Warning: no global confinement specs in BASFILE

<--
# Task parameters
<--
Calculate energy
<--
Symmetry on
<--
Max_memory 2048
<--
File_usage smart
<--
Scf_density_convergence 1.000000e-005
<--
Scf_charge_mixing 2.000000e-001
<--
Scf_spin_mixing 5.000000e-001
<--
Scf_diis 6 pulay
<--
Scf_iterations 50
<--

<--
# Electronic parameters
<--
Spin_polarization unrestricted
<--
Charge 0
<--
Basis dnd
<--
Pseudopotential none
<--
Functional pwc
<--
Aux_density hexadecapole
<--
Integration_grid medium
<--
Occupation fermi
<--
Cutoff_Global 4.0000 angstrom
<--

<--
# Print options
<--
Print eigval_last_it
<--

<--
# Calculated properties
<--
______________________________________________________________________>8

Publications of specific relevance to this calculation:

Density functional:
local functional PWC: Perdew Wang: Phys. Rev. B 45, 13244 (1992)

Spin unrestricted calculation

Calculation is Spin_unrestricted

Warning: molecule has been put into center of geometry coordinate system
Translated by -4.02389569607671 -1.65998679095045 3.03976812903221
Molecule has been rotated to standard orientation

Symmetry group of the molecule: d2h

Oxygen nbas= 1, z= 8, nrfn= 7, rcut= 7.56, e_ref= -0.054750 Ha
rcore= 0.00 zval= 8.00 8.00
n=1 L=0 occ= 2.00 e= -18.755357Ha -510.3595eV
n=2 L=0 occ= 2.00 e= -0.869211Ha -23.6524eV
n=2 L=1 occ= 4.00 e= -0.336158Ha -9.1473eV
n=2 L=0 occ= 0.00 e= -2.130075Ha -57.9623eV
n=2 L=1 occ= 0.00 e= -1.593473Ha -43.3606eV
n=3 L=2 occ= 0.00 e= -2.722219Ha -74.0754eV
n=3 L=2 occ= 0.00 e= -1.388515Ha -37.7834eV eliminated
Silicon nbas= 2, z= 14, nrfn= 8, rcut= 7.56, e_ref= -0.039251 Ha
rcore= 0.00 zval= 14.00 14.00
n=1 L=0 occ= 2.00 e= -65.146863Ha -1772.7371eV
n=2 L=0 occ= 2.00 e= -5.039578Ha -137.1339eV
n=2 L=1 occ= 6.00 e= -3.479298Ha -94.6765eV
n=3 L=0 occ= 2.00 e= -0.373839Ha -10.1727eV
n=3 L=1 occ= 2.00 e= -0.125161Ha -3.4058eV
n=3 L=0 occ= 0.00 e= -1.050447Ha -28.5841eV
n=3 L=1 occ= 0.00 e= -0.758128Ha -20.6297eV
n=3 L=2 occ= 0.00 e= -1.999965Ha -54.4218eV

Point group symmetry d2h symmetry orbital prototypes generated (SYMDEC)

Symmetry orbitals d2h ! nsym ihmi icax nfmt ipr

n norb representation
1 208 ag.1
2 131 b1g.1
3 121 b2g.1
4 135 b3g.1
5 96 au.1
6 167 b1u.1
7 173 b2u.1
8 159 b3u.1
total number of valence orbitals: 1190

molecule charge= 0.0 active electron number= 810.0

(without charge= 810.0)
 extra disk use on option Direct_scf off 387 Mbytes

real array elements, matrices vectors etc: 12.4 MB

integer arrays : 0.9 MB
min recommended for all-incl workspace : 26.2 MB
Total memory allocated for arrays : 140.1 MB
Memory for temporary file storage on disk : 17.2 MB
Total memory allocated : 157.2 MB
Max memory requested : 2048.0 MB
Default spin density on atom Si( 8), L= 1 was used on start: M_s= 2.0
1 2.000 start spin density on Si( 1), L= 1 M_s= 2.0

Total Energy Binding E Cnvgnce Time Iter

Ef -13087.361540Ha -18.8925143Ha 2.22E-01 0.1m 1
Ef -13085.452595Ha -16.9835698Ha 1.04E-01 0.1m 2
Ef -13085.241519Ha -16.7724942Ha 7.16E-02 0.2m 3
Ef -13085.008747Ha -16.5397218Ha 6.05E-02 0.2m 4
Ef -13084.947070Ha -16.4780446Ha 5.23E-02 0.2m 5
Ef -13084.883599Ha -16.4145738Ha 3.72E-02 0.3m 6
Ef -13084.897675Ha -16.4286497Ha 3.38E-02 0.3m 7
Ef -13084.858381Ha -16.3893562Ha 2.45E-02 0.4m 8
Ef -13084.834877Ha -16.3658521Ha 1.60E-02 0.4m 9
Ef -13084.839611Ha -16.3705862Ha 3.56E-02 0.4m 10
Ef -13084.831097Ha -16.3620718Ha 3.50E-02 0.5m 11
Ef -13084.828163Ha -16.3591375Ha 1.29E-02 0.5m 12
Ef -13084.861553Ha -16.3925277Ha 2.52E-02 0.6m 13
Ef -13084.818768Ha -16.3497429Ha 1.18E-02 0.6m 14
Ef -13084.813062Ha -16.3440368Ha 1.74E-02 0.7m 15
Ef -13084.811583Ha -16.3425575Ha 7.42E-03 0.7m 16
Ef -13084.901231Ha -16.4322062Ha 3.90E-02 0.7m 17
Ef -13084.820766Ha -16.3517408Ha 3.29E-02 0.8m 18
Ef -13084.819627Ha -16.3506017Ha 3.29E-02 0.8m 19
Ef -13084.818935Ha -16.3499098Ha 3.28E-02 0.8m 20
Ef -13084.830458Ha -16.3614330Ha 2.30E-02 0.9m 21
Ef -13085.142025Ha -16.6729998Ha 4.67E-02 0.9m 22
Ef -13084.891393Ha -16.4223674Ha 1.90E-02 1.0m 23
Ef -13084.845106Ha -16.3760811Ha 1.47E-02 1.0m 24
Ef -13084.823469Ha -16.3544439Ha 1.25E-02 1.0m 25
Ef -13085.046554Ha -16.5775292Ha 5.28E-02 1.1m 26
Ef -13084.881403Ha -16.4123780Ha 3.66E-02 1.1m 27
Ef -13084.893064Ha -16.4240390Ha 2.59E-02 1.2m 28
Ef -13084.820942Ha -16.3519167Ha 2.24E-02 1.2m 29
Ef -13084.811843Ha -16.3428180Ha 1.22E-02 1.2m 30
Ef -13084.870766Ha -16.4017411Ha 1.60E-02 1.3m 31
Ef -13084.831705Ha -16.3626798Ha 1.30E-02 1.3m 32
Ef -13084.817002Ha -16.3479771Ha 1.12E-02 1.3m 33
Ef -13084.812784Ha -16.3437590Ha 8.82E-03 1.4m 34
Ef -13084.812715Ha -16.3436893Ha 1.76E-02 1.4m 35
Ef -13085.188710Ha -16.7196844Ha 5.72E-02 1.5m 36
Ef -13085.225618Ha -16.7565926Ha 5.79E-02 1.5m 37
Ef -13084.933282Ha -16.4642573Ha 4.71E-02 1.5m 38
Ef -13084.821494Ha -16.3524683Ha 3.30E-02 1.6m 39
Ef -13084.872195Ha -16.4031695Ha 1.77E-02 1.6m 40
Ef -13084.859991Ha -16.3909654Ha 1.54E-02 1.6m 41
Ef -13084.823391Ha -16.3543653Ha 1.20E-02 1.7m 42
Ef -13084.841379Ha -16.3723538Ha 2.42E-02 1.7m 43
Ef -13084.819467Ha -16.3504420Ha 1.17E-02 1.7m 44
Ef -13084.868415Ha -16.3993903Ha 3.63E-02 1.8m 45
Ef -13084.815808Ha -16.3467826Ha 2.12E-02 1.8m 46
Ef -13084.813172Ha -16.3441469Ha 1.86E-02 1.9m 47
Ef -13084.812077Ha -16.3430520Ha 8.29E-03 1.9m 48
Ef -13084.814346Ha -16.3453204Ha 3.22E-02 1.9m 49
Ef -13084.812081Ha -16.3430557Ha 1.21E-02 2.0m 50

Message: SCF not converging. Choose "Use Smearing" on DMol3 SCF panel
or set "Occupation Thermal" in the input file.
You may also need to change spin or use symmetry.
Resubmit DMol3.
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Error: SCF iterations not converged in 50 iterations
DELTE = 1.000000000000000E-008

DMol3.pl message: DMol3 job finished in 0 hr 2 min 5 sec.