Dear Yurko and Bipul
That was an excellent spotting, Yurko!
I thought I used this case as a reminder of
the usefulness of checking the out.fdf file
when looking for problems in a calculation.
That file contains what has been actually used in
the last calculation (In this case it would say
Diag.ParallelOverK .false. (default)
because it didn't find that particular label).
Emilio
Yurko Natanzon wrote:
> dear bipul,
> it seems you have a mistake in your input file:
> Diag.PatallelOverK .true.
>
> you should correct into Diag.ParallelOverK .true.
>
> On 22/03/07, bipul rakshit <[EMAIL PROTECTED]> wrote:
>> hello siesta user,
>> i am running siesta in parallel AIX machine. I use the
>> Diag.ParallelOverK
>> .true. and then run the siesta...
>> i use two processor to run siesta...
>> but i saw that the siesta run will take same time, when i dont use
>> the above
>> option...
>> can any body suggest me how to reduce the computational time..
>>
>>
>> ________________________________
>> Here's a new way to find what you're looking for - Yahoo! Answers
>>
>>
>> Sender: LSF System <[EMAIL PROTECTED]>
>> Subject: Job 161390: </afs/enea.it/software/bin/poe.lsf
>> shell.sh -procs 2 -sharedmemory yes> Done
>>
>> Job </afs/enea.it/software/bin/poe.lsf shell.sh -procs 2
>> -sharedmemory yes> was submitted from host <sp5-1.frascati.enea.it>
>> by user
>> <rakshit>.
>> Job was executed on host(s) <2*sp4-3.frascati.enea.it>, in queue
>> <large_72h>, as user <rakshit>.
>> </afs/enea.it/fra/user/rakshit> was used as the home
>> directory.
>> </afs/enea.it/fra/user/rakshit/aix/siesta-2.0/ptn/ptn_LDA_RS>
>> was used as the working directory.
>> Started at Thu Mar 22 12:42:38 2007
>> Results reported at Thu Mar 22 13:26:10 2007
>>
>> Your job looked like:
>>
>> ------------------------------------------------------------
>> # LSBATCH: User input
>> /afs/enea.it/software/bin/poe.lsf shell.sh -procs 2
>> -sharedmemory yes
>> ------------------------------------------------------------
>>
>> Successfully completed.
>>
>> Resource usage summary:
>>
>> CPU time : 0.36 sec.
>> Max Memory : 4 MB
>> Max Swap : 6 MB
>>
>> Max Processes : 4
>> Max Threads : 4
>>
>> The output (if any) follows:
>>
>> Siesta Version: siesta-2.0-release
>> Architecture : powerpc-ibm-aix5.2.0.0--Xlf
>> Compiler flags: mpxlf95 -O3 -qarch=auto -qtune=auto -qcache=auto -q64
>> -qfixed -qnolm -qzerosize -qstrict -qmaxmem=-1
>> PARALLEL version
>>
>> * Running on 2 nodes in parallel
>> >> Start of run: 22-MAR-2007 12:42:40
>>
>> ***********************
>> * WELCOME TO SIESTA *
>> ***********************
>>
>> reinit: Reading from standard input
>> ************************** Dump of input data file
>> ****************************
>> # $Id: ptn.fdf,v 1.1 1999/04/20 14:43:44 emilio Exp $
>> #
>>
-----------------------------------------------------------------------------
>>
>> # FDF fo
>> #
>> # E. Artacho, April 1999
>> #
>>
-----------------------------------------------------------------------------
>>
>> SystemName ptnRS
>> SystemLabel ptnRS
>> NumberOfAtoms 2
>> NumberOfSpecies 2
>> %block ChemicalSpeciesLabel
>> 1 78 Pt
>> 2 7 N
>> %endblock ChemicalSpeciesLabel
>> PAO.BasisType split
>> #PAO.BasisSize DZP
>> PAO.EnergyShift 0.1 eV
>> PAO.SplitNorm 0.2000
>> %block PAO.Basis # Define Basis set
>> Pt 2 # Species label, number of l-shells
>> n=6 0 2 P 1 # n, l, Nzeta, Polarization,
>> NzetaPol
>> 6.982 5.645
>> 1.000 1.000
>> n=5 2 2 # n, l, Nzeta
>> 5.044 2.803
>> 1.000 1.000
>> N 3 -0.00139
>> n=2 0 2 E 65.50216 4.29661
>> 5.64483 3.02914
>> 1.00 1.00
>> n=2 1 2 E 30.54417 5.81284
>> 7.25855 2.85547
>> 1.00 1.00
>> n=3 2 1 E 59.15335 0.14049
>> 3.65788
>> 1.00
>> %endblock PAO.Basis
>> LatticeConstant 4.8041 Ang
>> #%block LatticeParameters
>> # 3.92 3.92 3.92 60.0 60.0 60.0
>> #%endblock LatticeParameters
>> %block LatticeVectors
>> 0.5 0.5 0.0
>> 0.5 0.0 0.5
>> 0.0 0.5 0.5
>> %endblock LatticeVectors
>> MeshCutoff 250.00 Ry
>> # SCF options
>> MaxSCFIterations 200 # Maximum number of SCF iter
>> DM.MixingWeight 0.3 # New DM amount for next SCF
>> cycle
>> DM.Tolerance 1.d-4 # Tolerance in maximum
difference
>> DM.NumberPulay 8 # Number of pulay mixing steps
>> DM.UseSaveDM .false. # tells if already existing
>> density
>> matrix is to be used or not
>> WriteCoorXmol
>> WriteMullikenPop 1
>> WriteForces .true.
>> ElectronicTemperature 30 meV
>> xc.functional LDA
>> xc.authors CA
>> # WriteCoorStep .true.
>> #AtomCoorFormatOut Ang
>> SolutionMethod Diagon # OrderN or Diagon
>> AtomicCoordinatesFormat Fractional
>> %block AtomicCoordinatesAndAtomicSpecies
>> 0.0000 0.0000 0.0000 1
>> 0.5000 0.5000 0.5000 2
>> %endblock AtomicCoordinatesAndAtomicSpecies
>> MD.TypeOfRun CG # Type of dynamics:
>> MD.NumCGsteps 180 # Number of CG steps for
>> MD.MaxCGDispl 0.4 Ang # Maximum atomic displacement
>> MD.MaxForceTol 0.01 eV/Ang # Tolerance in the maximum
>> MD.MaxStressTol 0.1 GPa
>> MD.VariableCell .true.
>> Diag.PatallelOverK .true.
>> %block kgrid_Monkhorst_Pack
>> 12 0 0 0.0
>> 0 12 0 0.0
>> 0 0 12 0.0
>> %endblock kgrid_Monkhorst_Pack
>> ************************** End of input data file
>> *****************************
>>
>> reinit:
>>
-----------------------------------------------------------------------
>> reinit: System Name: ptnRS
>> reinit:
>>
-----------------------------------------------------------------------
>> reinit: System Label: ptnRS
>> reinit:
>>
-----------------------------------------------------------------------
>>
>> initatom: Reading input for the pseudopotentials and atomic orbitals
>> ----------
>> Species number: 1 Label: Pt Atomic number: 78
>> Species number: 2 Label: N Atomic number: 7
>> Ground state valence configuration: 5d10
>> Reading pseudopotential information in formatted form from Pt.psf
>> Ground state valence configuration: 2s02 2p03
>> Reading pseudopotential information in formatted form from N.psf
>> For Pt, standard SIESTA heuristics set lmxkb to 3
>> (one more than the basis l, including polarization orbitals).
>> Use PS.lmax or PS.KBprojectors blocks to override.
>> Warning: Empty PAO shell. l = 1
>> Will have a KB projector anyway...
>> For N, standard SIESTA heuristics set lmxkb to 3
>> (one more than the basis l, including polarization orbitals).
>> Use PS.lmax or PS.KBprojectors blocks to override.
>>
>> <basis_specs>
>>
===============================================================================
>>
>> Pt Z= 78 Mass= 195.08 Charge= 0.0000
>> Lmxo=2 Lmxkb=3 BasisType=split Semic=F
>> L=0 Nsemic=0 Cnfigmx=6
>> n=1 nzeta=2 polorb=1
>> vcte: 0.0000
>> rinn: 0.0000
>> rcs: 6.9820 5.6450
>> lambdas: 1.0000 1.0000
>> L=1 Nsemic=0 Cnfigmx=6
>> L=2 Nsemic=0 Cnfigmx=5
>> n=1 nzeta=2 polorb=0
>> vcte: 0.0000
>> rinn: 0.0000
>> rcs: 5.0440 2.8030
>> lambdas: 1.0000 1.0000
>>
-------------------------------------------------------------------------------
>>
>> L=0 Nkbl=1 erefs: 0.17977+309
>> L=1 Nkbl=1 erefs: 0.17977+309
>> L=2 Nkbl=1 erefs: 0.17977+309
>> L=3 Nkbl=1 erefs: 0.17977+309
>>
===============================================================================
>>
>> </basis_specs>
>>
>> atom: Called for Pt (Z = 78)
>>
>> read_vps: Pseudopotential generation method:
>> read_vps: ATM 3.2.2 Troullier-Martins
>>
>> read_vps: Pseudopotential generated from a relativistic atomic
>> calculation
>> read_vps: There are spin-orbit pseudopotentials available
>> read_vps: Spin-orbit interaction is not included in this calculation
>>
>> read_vps: Valence configuration (pseudopotential and basis set
>> generation):
>> 6s( 1.00) rc: 2.44
>> 6p( 0.00) rc: 2.73
>> 5d( 9.00) rc: 2.84
>> 5f( 0.00) rc: 2.44
>> Total valence charge: 10.00000
>>
>> xc_check: Exchange-correlation functional:
>> xc_check: Ceperley-Alder
>> V l=0 = -2*Zval/r beyond r= 3.8798
>> V l=1 = -2*Zval/r beyond r= 3.8798
>> V l=2 = -2*Zval/r beyond r= 3.8798
>> V l=3 = -2*Zval/r beyond r= 3.8798
>> All V_l potentials equal beyond r= 2.8033
>> This should be close to max(r_c) in ps generation
>> All pots = -2*Zval/r beyond r= 3.8798
>> Using large-core scheme for Vlocal
>>
>> atom: Estimated core radius 3.87980
>>
>> atom: Including non-local core corrections could be a good idea
>> atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 4.23458
>> atom: Maximum radius for r*vlocal+2*Zval: 3.92860
>> GHOST: No ghost state for L = 0
>> GHOST: No ghost state for L = 1
>> GHOST: No ghost state for L = 2
>> GHOST: No ghost state for L = 3
>>
>> KBgen: Kleinman-Bylander projectors:
>> l= 0 rc= 2.910370 el= -0.436769 Ekb= 4.269138 kbcos=
>> 0.200135
>> l= 1 rc= 2.910370 el= -0.072130 Ekb= 1.476375 kbcos=
>> 0.245690
>> l= 2 rc= 2.874217 el= -0.471638 Ekb= -5.183329 kbcos=
>> -0.722504
>> l= 3 rc= 2.910370 el= 0.003524 Ekb= -1.958140 kbcos=
>> -0.022829
>>
>> KBgen: Total number of Kleinman-Bylander projectors: 16
>> atom:
>>
-------------------------------------------------------------------------
>>
>>
>> atom: SANKEY-TYPE ORBITALS:
>> atom: Selected multiple-zeta basis: split
>>
>> SPLIT: Orbitals with angular momentum L= 0
>>
>> SPLIT: Basis orbitals for state 6s
>>
>> izeta = 1
>> lambda = 1.000000
>> rc = 6.981659
>> energy = -0.429931
>> kinetic = 0.358719
>> potential(screened) = -0.788650
>> potential(ionic) = -7.462152
>>
>> izeta = 2
>> rmatch = 5.716093
>> splitnorm = 0.182532
>> energy = -0.343112
>> kinetic = 0.625502
>> potential(screened) = -0.968614
>> potential(ionic) = -8.134943
>>
>> SPLIT: Orbitals with angular momentum L= 2
>>
>> SPLIT: Basis orbitals for state 5d
>>
>> izeta = 1
>> lambda = 1.000000
>> rc = 5.044431
>> energy = -0.464168
>> kinetic = 4.254891
>> potential(screened) = -4.719060
>> potential(ionic) = -13.831024
>>
>> izeta = 2
>> rmatch = 2.838512
>> splitnorm = 0.190633
>> energy = -0.091487
>> kinetic = 6.301344
>> potential(screened) = -6.392830
>> potential(ionic) = -16.358932
>>
>> POLgen: Perturbative polarization orbital with L= 1
>>
>> POLgen: Polarization orbital for state 6s
>>
>> izeta = 1
>> rc = 6.981659
>> energy = -0.106926
>> kinetic = 0.637884
>> potential(screened) = -0.744810
>> potential(ionic) = -7.029134
>> atom: Total number of Sankey-type orbitals: 15
>>
>> atm_pop: Valence configuration(local Pseudopot. screening):
>> 6s( 0.00)
>> 6p( 0.00)
>> 5d(10.00)
>> Vna: chval, zval: 10.00000 10.00000
>>
>> Vna: Cut-off radius for the neutral-atom potential: 5.044431
>>
>> atom:
>>
_________________________________________________________________________
>>
>>
>> <basis_specs>
>>
===============================================================================
>>
>> N Z= 7 Mass= 14.010
Charge=-0.13900E-02
>> Lmxo=2 Lmxkb=3 BasisType=split Semic=F
>> L=0 Nsemic=0 Cnfigmx=2
>> n=1 nzeta=2 polorb=0
>> vcte: 65.502
>> rinn: 4.2966
>> rcs: 5.6448 3.0291
>> lambdas: 1.0000 1.0000
>> L=1 Nsemic=0 Cnfigmx=2
>> n=1 nzeta=2 polorb=0
>> vcte: 30.544
>> rinn: 5.8128
>> rcs: 7.2585 2.8555
>> lambdas: 1.0000 1.0000
>> L=2 Nsemic=0 Cnfigmx=3
>> n=1 nzeta=1 polorb=0
>> vcte: 59.153
>> rinn: 0.14049
>> rcs: 3.6579
>> lambdas: 1.0000
>>
-------------------------------------------------------------------------------
>>
>> L=0 Nkbl=1 erefs: 0.17977+309
>> L=1 Nkbl=1 erefs: 0.17977+309
>> L=2 Nkbl=1 erefs: 0.17977+309
>> L=3 Nkbl=1 erefs: 0.17977+309
>>
===============================================================================
>>
>> </basis_specs>
>>
>> atom: Called for N (Z = 7)
>>
>> read_vps: Pseudopotential generation method:
>> read_vps: ATM 3.2.2 Troullier-Martins
>>
>> read_vps: Pseudopotential generated from a relativistic atomic
>> calculation
>> read_vps: There are spin-orbit pseudopotentials available
>> read_vps: Spin-orbit interaction is not included in this calculation
>>
>> read_vps: Valence configuration (pseudopotential and basis set
>> generation):
>> 2s( 2.00) rc: 0.99
>> 2p( 3.00) rc: 0.99
>> 3d( 0.00) rc: 0.99
>> 4f( 0.00) rc: 0.99
>> Total valence charge: 5.00000
>>
>> xc_check: Exchange-correlation functional:
>> xc_check: Ceperley-Alder
>> V l=0 = -2*Zval/r beyond r= 1.1662
>> V l=1 = -2*Zval/r beyond r= 1.1662
>> V l=2 = -2*Zval/r beyond r= 1.1662
>> V l=3 = -2*Zval/r beyond r= 1.1662
>> All V_l potentials equal beyond r= 0.9790
>> This should be close to max(r_c) in ps generation
>> All pots = -2*Zval/r beyond r= 1.1662
>>
>> VLOCAL1: 99.0% of the norm of Vloc inside 45.294 Ry
>> VLOCAL1: 99.9% of the norm of Vloc inside 103.226 Ry
>> atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.19577
>> atom: Maximum radius for r*vlocal+2*Zval: 1.02916
>> GHOST: No ghost state for L = 0
>> GHOST: No ghost state for L = 1
>> GHOST: No ghost state for L = 2
>> GHOST: No ghost state for L = 3
>>
>> KBgen: Kleinman-Bylander projectors:
>> l= 0 rc= 1.372085 el= -1.353310 Ekb= 12.245155 kbcos=
>> 0.275311
>> l= 1 rc= 1.389349 el= -0.532335 Ekb= -7.229919 kbcos=
>> -0.278452
>> l= 2 rc= 1.675947 el= 0.002346 Ekb= -2.063346 kbcos=
>> -0.002640
>> l= 3 rc= 1.947230 el= 0.003449 Ekb= -1.004017 kbcos=
>> -0.000198
>>
>> KBgen: Total number of Kleinman-Bylander projectors: 16
>> atom:
>>
-------------------------------------------------------------------------
>>
>>
>> atom: SANKEY-TYPE ORBITALS:
>> atom: Selected multiple-zeta basis: split
>>
>> atom: basis set generated (by rescaling the valence charge)
>> atom: for an anion of charge -0.0014
>>
>> SPLIT: Orbitals with angular momentum L= 0
>>
>> SPLIT: Basis orbitals for state 2s
>>
>> izeta = 1
>> lambda = 1.000000
>> rc = 5.635168
>> energy = -1.352726
>> kinetic = 1.209558
>> potential(screened) = -2.562284
>> potential(ionic) = -8.066652
>>
>> izeta = 2
>> rmatch = 3.016124
>> splitnorm = 0.141580
>> energy = -1.172872
>> kinetic = 1.899409
>> potential(screened) = -3.072281
>> potential(ionic) = -9.001375
>>
>> SPLIT: Orbitals with angular momentum L= 1
>>
>> SPLIT: Basis orbitals for state 2p
>>
>> izeta = 1
>> lambda = 1.000000
>> rc = 7.235800
>> energy = -0.531938
>> kinetic = 3.571754
>> potential(screened) = -4.103692
>> potential(ionic) = -9.418660
>>
>> izeta = 2
>> rmatch = 2.869008
>> splitnorm = 0.205560
>> energy = -0.267318
>> kinetic = 5.900435
>> potential(screened) = -6.167752
>> potential(ionic) = -12.282486
>>
>> SPLIT: Orbitals with angular momentum L= 2
>>
>> SPLIT: Basis orbitals for state 3d
>>
>> izeta = 1
>> lambda = 1.000000
>> rc = 3.683980
>> energy = 3.372639
>> kinetic = 6.107250
>> potential(screened) = -2.734611
>> potential(ionic) = -8.093890
>> atom: Total number of Sankey-type orbitals: 13
>>
>> atm_pop: Valence configuration(local Pseudopot. screening):
>> 2s( 2.00)
>> 2p( 3.00)
>> 3d( 0.00)
>> Vna: chval, zval: 5.00000 5.00000
>>
>> Vna: Cut-off radius for the neutral-atom potential: 7.235800
>>
>> atom:
>>
_________________________________________________________________________
>>
>>
>> prinput: Basis input
>> ----------------------------------------------------------
>>
>> PAO.BasisType split
>>
>> %block ChemicalSpeciesLabel
>> 1 78 Pt # Species index, atomic number,
>> species
>> label
>> 2 7 N # Species index, atomic number,
>> species
>> label
>> %endblock ChemicalSpeciesLabel
>>
>> %block PAO.Basis # Define Basis set
>> Pt 2 # Species label, number of l-shells
>> n=6 0 2 P 1 # n, l, Nzeta, Polarization,
>> NzetaPol
>> 6.982 5.716
>> 1.000 1.000
>> n=5 2 2 # n, l, Nzeta
>> 5.044 2.839
>> 1.000 1.000
>> N 3 -0.001 # Label, l-shells, ionic net charge
>> n=2 0 2 # n, l, Nzeta
>> 5.635 3.016
>> 1.000 1.000
>> n=2 1 2 # n, l, Nzeta
>> 7.236 2.869
>> 1.000 1.000
>> n=3 2 1 # n, l, Nzeta
>> 3.684
>> 1.000
>> %endblock PAO.Basis
>>
>> prinput:
>>
----------------------------------------------------------------------
>>
>>
>> siesta: ******************** Simulation parameters
>> ****************************
>> siesta:
>> siesta: The following are some of the parameters of the simulation.
>> siesta: A complete list of the parameters used, including default
>> values,
>> siesta: can be found in file out.fdf
>> siesta:
>> coor: Atomic-coordinates input format = Fractional
>> redata: Number of spin components = 1
>> redata: Long output = F
>> redata: Number of Atomic Species = 2
>> redata: Charge density info will appear in .RHO file
>> redata: Write Mulliken Pop. = Atomic and Orbital
>> charges
>> redata: Mesh Cutoff = 250.0000 Ry
>> redata: Net charge of the system = 0.0000 |e|
>> redata: Max. number of SCF Iter = 200
>> redata: Performing Pulay mixing using = 8 iterations
>> redata: Mix DM in first SCF step ? = F
>> redata: Write Pulay info on disk? = F
>> redata: New DM Mixing Weight = 0.3000
>> redata: New DM Occupancy tolerance = 0.000000000001
>> redata: No kicks to SCF
>> redata: DM Mixing Weight for Kicks = 0.5000
>> redata: DM Tolerance for SCF = 0.000100
>> redata: Require Energy convergence for SCF = F
>> redata: DM Energy tolerance for SCF = 0.000100 eV
>> redata: Using Saved Data (generic) = F
>> redata: Use continuation files for DM = F
>> redata: Neglect nonoverlap interactions = F
>> redata: Method of Calculation = Diagonalization
>> redata: Divide and Conquer = T
>> redata: Electronic Temperature = 0.0022 Ry
>> redata: Fix the spin of the system = F
>> redata: Dynamics option = CG coord. optimization
>> redata: Variable cell = T
>> redata: Use continuation files for CG = F
>> redata: Max atomic displ per move = 0.7559 Bohr
>> redata: Maximum number of CG moves = 180
>> redata: Force tolerance = 0.0004 Ry/Bohr
>> redata: Stress tolerance = 0.1000 GPa
>> redata:
>>
***********************************************************************
>>
>> siesta: Atomic coordinates (Bohr) and species
>> siesta: 0.00000 0.00000 0.00000 1 1
>> siesta: 4.53922 4.53922 4.53922 2 2
>>
>> initatomlists: Number of atoms, orbitals, and projectors: 2
>> 28 32
>>
>> siesta: System type = bulk
>>
>> * ProcessorY, Blocksize: 1 14
>>
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 20.382 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> * Maximum dynamic memory allocated = 1 MB
>>
>> siesta: ==============================
>> Begin CG move = 0
>> ==============================
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.402050 2.402050 0.000000
>> 2.402050 0.000000 2.402050
>> 0.000000 2.402050 2.402050
>>
>> outcell: Cell vector modules (Ang) : 3.397012 3.397012
>> 3.397012
>> outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000
>> 60.0000
>> outcell: Cell volume (Ang**3) : 27.7189
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 323.327 Ry
>>
>> * Maximum dynamic memory allocated = 30 MB
>>
>> stepf: Fermi-Dirac step function
>>
>> siesta: Program's energy decomposition (eV):
>> siesta: Eions = 1401.175675
>> siesta: Ena = 242.829444
>> siesta: Ekin = 757.621504
>> siesta: Enl = -374.462935
>> siesta: DEna = 0.000000
>> siesta: DUscf = 0.000000
>> siesta: DUext = 0.000000
>> siesta: Exc = -189.856809
>> siesta: eta*DQ = 0.000000
>> siesta: Emadel = 0.000000
>> siesta: Ekinion = 0.000000
>> siesta: Eharris = -986.005833
>> siesta: Etot = -965.044470
>> siesta: FreeEng = -965.044470
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -986.0058 -965.0445 -965.0445 1.3929
0.2663
>> timer: Routine,Calls,Time,% = IterSCF 1 69.940 88.32
>> elaps: Routine,Calls,Wall,% = IterSCF 1 33.420 85.50
>> siesta: 2 -1065.2342 -937.5528 -937.5665 9.3320
1.2211
>> siesta: 3 -976.4276 -965.6816 -965.6825 1.2871
-1.9678
>> siesta: 4 -974.1184 -967.3168 -967.3224 0.7175
-2.5677
>> siesta: 5 -974.0781 -968.5805 -968.5860 0.7283
-2.8238
>> siesta: 6 -973.9512 -971.2537 -971.2590 0.5139
-3.1146
>> siesta: 7 -973.9598 -972.2561 -972.2623 0.3870
-3.1078
>> siesta: 8 -973.9388 -973.2159 -973.2220 0.2271
-3.1011
>> siesta: 9 -973.9380 -973.2897 -973.2956 0.2031
-3.1002
>> siesta: 10 -973.9339 -973.8802 -973.8861 0.0101
-3.1018
>> siesta: 11 -973.9339 -973.8914 -973.8970 0.0050
-3.1015
>> siesta: 12 -973.9339 -973.9413 -973.9469 0.0012
-3.1021
>> siesta: 13 -973.9339 -973.9409 -973.9465 0.0011
-3.1022
>> siesta: 14 -973.9339 -973.9286 -973.9341 0.0007
-3.1014
>> siesta: 15 -973.9339 -973.9331 -973.9387 0.0001
-3.1014
>>
>> siesta: E_KS(eV) = -973.9339
>>
>> siesta: E_KS - E_eggbox = -973.9339
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 0.000002 -0.000004 -0.000006
>> 2 -0.000186 -0.000185 -0.000188
>> ----------------------------------------
>> Tot -0.000184 -0.000189 -0.000194
>> ----------------------------------------
>> Max 0.000188
>> Res 0.000132 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.000188 constrained
>>
>> Stress-tensor-Voigt (kbar): 352.03 352.03 352.03
>> -0.00
>> -0.00 0.00
>> Target enthalpy (eV/cell) -973.9394
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> 0.219718 -0.000000 0.000000
>> -0.000000 0.219718 -0.000000
>> 0.000000 -0.000000 0.219717
>>
>> siesta: Pressure (static): -352.03010112 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> 0.219718 -0.000000 0.000000
>> -0.000000 0.219718 -0.000000
>> 0.000000 -0.000000 0.219717
>>
>> siesta: Pressure (total): -352.03010112 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.263 -0.125 0.615 1.906 1.906 1.286 1.906 1.286
>> 0.039
>> 0.039 0.029 0.039 0.029 0.102 0.102 0.102
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.737 2.124 -0.257 1.410 1.410 1.410 -0.123 -0.123
>> -0.123
>> 0.002 0.002 0.002 0.002 0.002
>>
>> mulliken: Qtot = 15.000
>>
>> cgvc: No target stress found, assuming hydrostatic MD.TargetPressure.
>>
>> cgvc: Target stress (kBar)
>> cgvc: -0.000 0.000 0.000
>> cgvc: 0.000 -0.000 0.000
>> cgvc: 0.000 0.000 -0.000
>>
>> * Maximum dynamic memory allocated = 30 MB
>>
>> siesta: ==============================
>> Begin CG move = 1
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 19.441 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.291104 2.291104 -0.000000
>> 2.291104 0.000000 2.291104
>> -0.000000 2.291104 2.291104
>>
>> outcell: Cell vector modules (Ang) : 3.240110 3.240110
>> 3.240110
>> outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000
>> 60.0000
>> outcell: Cell volume (Ang**3) : 24.0527
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 355.399 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.6874 -976.2344 -976.2399 0.3607
-2.4287
>> siesta: 2 -975.5534 -974.3392 -974.3429 0.7283
-2.0519
>> siesta: 3 -974.6168 -975.1079 -975.1108 0.1510
-2.2994
>> siesta: 4 -974.6064 -974.3879 -974.3921 0.0201
-2.2446
>> siesta: 5 -974.6052 -974.5583 -974.5629 0.0051
-2.2828
>> siesta: 6 -974.6052 -974.6020 -974.6066 0.0033
-2.2893
>> siesta: 7 -974.6051 -974.5921 -974.5967 0.0009
-2.2816
>> siesta: 8 -974.6051 -974.6044 -974.6090 0.0001
-2.2818
>>
>> siesta: E_KS(eV) = -974.6058
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 -0.000007 -0.000019 -0.000024
>> 2 -0.000233 -0.000231 -0.000189
>> ----------------------------------------
>> Tot -0.000240 -0.000250 -0.000214
>> ----------------------------------------
>> Max 0.000233
>> Res 0.000155 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.000233 constrained
>>
>> Stress-tensor-Voigt (kbar): 209.01 209.01
>> 209.01 0.00
>> 0.00 -0.00
>> Target enthalpy (eV/cell) -974.6104
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> 0.130451 0.000000 -0.000000
>> 0.000000 0.130451 0.000000
>> -0.000000 0.000000 0.130452
>>
>> siesta: Pressure (static): -209.00794191 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> 0.130451 0.000000 -0.000000
>> 0.000000 0.130451 0.000000
>> -0.000000 0.000000 0.130452
>>
>> siesta: Pressure (total): -209.00794191 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.150 -0.407 0.836 1.931 1.931 1.270 1.931 1.270
>> 0.020
>> 0.020 0.020 0.020 0.020 0.096 0.096 0.096
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.850 2.200 -0.356 1.485 1.485 1.485 -0.155 -0.155
>> -0.155
>> 0.003 0.003 0.004 0.003 0.004
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 31 MB
>>
>> siesta: ==============================
>> Begin CG move = 2
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 17.934 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 8 x 8 x 8 =
512
>> superc: Number of atoms, orbitals, and projectors: 1024 14336 16384
>>
>> outcell: Unit cell vectors (Ang):
>> 2.113590 2.113590 -0.000000
>> 2.113590 0.000000 2.113591
>> -0.000000 2.113590 2.113591
>>
>> outcell: Cell vector modules (Ang) : 2.989068 2.989069
>> 2.989069
>> outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000
>> 60.0000
>> outcell: Cell volume (Ang**3) : 18.8839
>>
>> InitMesh: MESH = 24 x 24 x 24 = 13824
>> InitMesh: Mesh cutoff (required, used) = 250.000 267.266 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.2032 -976.1242 -976.1288 1.2301
-0.2736
>> siesta: 2 -977.6756 -972.8164 -972.8178 1.3444
-0.1606
>> siesta: 3 -974.0662 -973.9468 -973.9510 0.2227
-0.4806
>> siesta: 4 -974.1918 -973.6159 -973.6188 0.0841
-0.5165
>> siesta: 5 -974.1949 -973.9562 -973.9593 0.0263
-0.4999
>> siesta: 6 -974.1998 -974.1210 -974.1241 0.0066
-0.4953
>> siesta: 7 -974.1998 -974.1979 -974.2010 0.0003
-0.4978
>> siesta: 8 -974.1998 -974.2026 -974.2057 0.0002
-0.4979
>> siesta: 9 -974.1998 -974.2010 -974.2041 0.0001
-0.4979
>>
>> siesta: E_KS(eV) = -974.1998
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 -0.002340 -0.002335 -0.002319
>> 2 0.002011 0.001997 0.001986
>> ----------------------------------------
>> Tot -0.000329 -0.000338 -0.000333
>> ----------------------------------------
>> Max 0.002340
>> Res 0.002171 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.002340 constrained
>>
>> Stress-tensor-Voigt (kbar): -655.86 -655.86
>> -655.86 0.00
>> 0.00 0.00
>> Target enthalpy (eV/cell) -974.2029
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> -0.409352 0.000000 0.000001
>> 0.000000 -0.409351 0.000000
>> 0.000001 0.000000 -0.409351
>>
>> siesta: Pressure (static): 655.86026584 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> -0.409352 0.000000 0.000001
>> 0.000000 -0.409351 0.000000
>> 0.000001 0.000000 -0.409351
>>
>> siesta: Pressure (total): 655.86026584 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.051 -0.759 1.180 2.006 2.006 1.258 2.006 1.258
>> -0.045
>> -0.045 0.006 -0.045 0.006 0.073 0.073 0.073
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.949 2.353 -0.548 1.546 1.546 1.546 -0.176 -0.176
>> -0.176
>> 0.005 0.005 0.009 0.005 0.009
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 35 MB
>>
>> siesta: ==============================
>> Begin CG move = 3
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 19.006 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.239853 2.239853 -0.000000
>> 2.239853 0.000000 2.239854
>> -0.000000 2.239853 2.239854
>>
>> outcell: Cell vector modules (Ang) : 3.167631 3.167631
>> 3.167631
>> outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000
>> 60.0000
>> outcell: Cell volume (Ang**3) : 22.4744
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 371.849 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -973.9187 -972.1939 -972.1969 0.8458
-1.8908
>> siesta: 2 -976.1450 -974.2839 -974.2873 0.6746
-1.6376
>> siesta: 3 -974.6628 -974.0948 -974.0972 0.1678
-1.7804
>> siesta: 4 -974.7406 -974.4597 -974.4637 0.0254
-1.8147
>> siesta: 5 -974.7406 -974.4695 -974.4729 0.0240
-1.8162
>> siesta: 6 -974.7365 -974.6674 -974.6708 0.0083
-1.8440
>> siesta: 7 -974.7366 -974.7304 -974.7338 0.0008
-1.8439
>> siesta: 8 -974.7366 -974.7372 -974.7406 0.0001
-1.8439
>> siesta: 9 -974.7366 -974.7367 -974.7400 0.0000
-1.8439
>>
>> siesta: E_KS(eV) = -974.7365
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 -0.000275 -0.000279 -0.000268
>> 2 0.000157 0.000154 0.000159
>> ----------------------------------------
>> Tot -0.000118 -0.000126 -0.000109
>> ----------------------------------------
>> Max 0.000279
>> Res 0.000223 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.000279 constrained
>>
>> Stress-tensor-Voigt (kbar): 51.94 51.94 51.94
>> -0.00
>> -0.00 0.00
>> Target enthalpy (eV/cell) -974.7399
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> 0.032416 -0.000001 0.000000
>> -0.000001 0.032415 -0.000000
>> 0.000000 -0.000000 0.032416
>>
>> siesta: Pressure (static): -51.93603020 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> 0.032416 -0.000001 0.000000
>> -0.000001 0.032415 -0.000000
>> 0.000000 -0.000000 0.032416
>>
>> siesta: Pressure (total): -51.93603020 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.101 -0.539 0.949 1.946 1.946 1.264 1.946 1.264
>> 0.006
>> 0.006 0.017 0.006 0.017 0.090 0.090 0.090
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.899 2.251 -0.414 1.515 1.515 1.515 -0.168 -0.168
>> -0.168
>> 0.003 0.003 0.005 0.003 0.005
>>
>> mulliken: Qtot = 15.000
>>
>> cgvc: Finished line minimization 1. Mean atomic displacement =
>> 0.7814
>>
>> * Maximum dynamic memory allocated = 35 MB
>>
>> siesta: ==============================
>> Begin CG move = 4
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 17.630 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 8 x 8 x 8 =
512
>> superc: Number of atoms, orbitals, and projectors: 1024 14336 16384
>>
>> outcell: Unit cell vectors (Ang):
>> 2.077738 2.077754 0.000019
>> 2.077698 0.000059 2.077704
>> 0.000038 2.077735 2.077725
>>
>> outcell: Cell vector modules (Ang) : 2.938376 2.938313
>> 2.938354
>> outcell: Cell angles (23,13,12) (deg): 59.9985 59.9989
>> 59.9990
>> outcell: Cell volume (Ang**3) : 17.9384
>>
>> InitMesh: MESH = 24 x 24 x 24 = 13824
>> InitMesh: Mesh cutoff (required, used) = 250.000 276.567 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -972.7317 -976.0091 -976.0125 1.0572
-0.0069
>> siesta: 2 -976.7356 -972.4322 -972.4335 1.2481
0.4298
>> siesta: 3 -973.4453 -973.4470 -973.4515 0.2002
-0.0291
>> siesta: 4 -973.7299 -973.1142 -973.1163 0.0570
-0.0393
>> siesta: 5 -973.7075 -973.4521 -973.4543 0.0203
-0.0453
>> siesta: 6 -973.7101 -973.6054 -973.6075 0.0093
-0.0472
>> siesta: 7 -973.7137 -973.7184 -973.7205 0.0004
-0.0466
>> siesta: 8 -973.7137 -973.7160 -973.7181 0.0002
-0.0465
>> siesta: 9 -973.7137 -973.7143 -973.7165 0.0001
-0.0465
>>
>> siesta: E_KS(eV) = -973.7137
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 0.284198 0.279964 0.278990
>> 2 -0.285124 -0.285033 -0.284175
>> ----------------------------------------
>> Tot -0.000926 -0.005069 -0.005185
>> ----------------------------------------
>> Max 0.285124
>> Res 0.282925 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.285124 constrained
>>
>> Stress-tensor-Voigt (kbar): -992.02 -991.99 -992.16
>> -2.45
>> -1.53 -2.41
>> Target enthalpy (eV/cell) -973.7159
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> -0.619166 -0.001529 -0.001502
>> -0.001529 -0.619146 -0.000953
>> -0.001502 -0.000953 -0.619251
>>
>> siesta: Pressure (static): 992.05889402 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> -0.619166 -0.001529 -0.001502
>> -0.001529 -0.619146 -0.000953
>> -0.001502 -0.000953 -0.619251
>>
>> siesta: Pressure (total): 992.05889402 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.093 -0.769 1.218 2.029 2.029 1.263 2.029 1.263
>> -0.066
>> -0.066 0.002 -0.066 0.002 0.075 0.075 0.075
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.907 2.313 -0.541 1.533 1.533 1.533 -0.168 -0.168
>> -0.168
>> 0.006 0.006 0.011 0.006 0.011
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 5
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.921 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.229924 2.229925 0.000001
>> 2.229921 0.000004 2.229922
>> 0.000002 2.229923 2.229923
>>
>> outcell: Cell vector modules (Ang) : 3.153589 3.153585
>> 3.153588
>> outcell: Cell angles (23,13,12) (deg): 59.9999 59.9999
>> 59.9999
>> outcell: Cell volume (Ang**3) : 22.1768
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 375.168 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -971.5134 -969.4902 -969.4923 0.9659
-1.9551
>> siesta: 2 -975.5636 -974.4558 -974.4594 0.4704
-1.5119
>> siesta: 3 -974.5019 -974.0990 -974.1021 0.1149
-1.6596
>> siesta: 4 -974.7537 -974.5773 -974.5810 0.0383
-1.6977
>> siesta: 5 -974.7515 -974.6526 -974.6559 0.0115
-1.7352
>> siesta: 6 -974.7440 -974.7009 -974.7042 0.0056
-1.7527
>> siesta: 7 -974.7439 -974.7429 -974.7462 0.0002
-1.7537
>> siesta: 8 -974.7438 -974.7436 -974.7468 0.0001
-1.7537
>> siesta: 9 -974.7438 -974.7438 -974.7471 0.0000
-1.7538
>>
>> siesta: E_KS(eV) = -974.7439
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 0.005218 0.005183 0.006368
>> 2 -0.003412 -0.003394 -0.003347
>> ----------------------------------------
>> Tot 0.001805 0.001788 0.003021
>> ----------------------------------------
>> Max 0.006368
>> Res 0.004637 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.006368 constrained
>>
>> Stress-tensor-Voigt (kbar): 27.37 27.36 27.38
>> -0.42
>> -0.24 -0.24
>> Target enthalpy (eV/cell) -974.7471
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> 0.017081 -0.000263 -0.000148
>> -0.000263 0.017079 -0.000149
>> -0.000148 -0.000148 0.017090
>>
>> siesta: Pressure (static): -27.37068337 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> 0.017081 -0.000263 -0.000148
>> -0.000263 0.017079 -0.000149
>> -0.000148 -0.000148 0.017090
>>
>> siesta: Pressure (total): -27.37068337 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.094 -0.556 0.965 1.950 1.950 1.263 1.950 1.263
>> 0.003
>> 0.003 0.016 0.003 0.016 0.089 0.089 0.089
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.906 2.257 -0.423 1.519 1.519 1.519 -0.169 -0.169
>> -0.169
>> 0.003 0.003 0.006 0.003 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> cgvc: Finished line minimization 2. Mean atomic displacement =
>> 0.0479
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 6
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.836 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.220225 2.220226 0.000183
>> 2.220152 0.000255 2.220147
>> 0.000254 2.220155 2.220149
>>
>> outcell: Cell vector modules (Ang) : 3.139873 3.139766
>> 3.139769
>> outcell: Cell angles (23,13,12) (deg): 59.9925 59.9934
>> 59.9935
>> outcell: Cell volume (Ang**3) : 21.8839
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 378.430 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7473 -974.9508 -974.9541 0.0653
-1.6760
>> siesta: 2 -974.7548 -974.7434 -974.7465 0.0750
-1.6413
>> siesta: 3 -974.7463 -974.8061 -974.8095 0.0221
-1.6621
>> siesta: 4 -974.7461 -974.7364 -974.7396 0.0011
-1.6576
>> siesta: 5 -974.7461 -974.7459 -974.7490 0.0001
-1.6608
>>
>> siesta: E_KS(eV) = -974.7458
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 -0.022381 -0.022223 -0.022800
>> 2 0.018547 0.018505 0.019236
>> ----------------------------------------
>> Tot -0.003834 -0.003718 -0.003564
>> ----------------------------------------
>> Max 0.022800
>> Res 0.020700 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.022800 constrained
>>
>> Stress-tensor-Voigt (kbar): -6.43 -6.46 -6.52
>> -0.20
>> -0.27 -0.29
>> Target enthalpy (eV/cell) -974.7490
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> -0.004013 -0.000126 -0.000178
>> -0.000126 -0.004034 -0.000171
>> -0.000178 -0.000171 -0.004072
>>
>> siesta: Pressure (static): 6.47269288 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> -0.004013 -0.000126 -0.000178
>> -0.000126 -0.004034 -0.000171
>> -0.000178 -0.000171 -0.004072
>>
>> siesta: Pressure (total): 6.47269288 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.086 -0.581 0.988 1.953 1.953 1.263 1.953 1.263
>> 0.000
>> 0.000 0.015 0.000 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.914 2.269 -0.436 1.523 1.523 1.523 -0.171 -0.171
>> -0.171
>> 0.004 0.004 0.006 0.004 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 7
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.856 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.222404 2.222406 0.000142
>> 2.222348 0.000199 2.222344
>> 0.000197 2.222350 2.222345
>>
>> outcell: Cell vector modules (Ang) : 3.142955 3.142872
>> 3.142875
>> outcell: Cell angles (23,13,12) (deg): 59.9942 59.9949
>> 59.9949
>> outcell: Cell volume (Ang**3) : 21.9495
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 377.693 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7463 -974.6994 -974.7026 0.0156
-1.6785
>> siesta: 2 -974.7468 -974.7461 -974.7493 0.0171
-1.6851
>> siesta: 3 -974.7462 -974.7325 -974.7357 0.0052
-1.6817
>> siesta: 4 -974.7462 -974.7478 -974.7510 0.0002
-1.6827
>> siesta: 5 -974.7462 -974.7462 -974.7494 0.0000
-1.6820
>>
>> siesta: E_KS(eV) = -974.7462
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 -0.025394 -0.025407 -0.024897
>> 2 0.012831 0.012810 0.013304
>> ----------------------------------------
>> Tot -0.012563 -0.012596 -0.011594
>> ----------------------------------------
>> Max 0.025407
>> Res 0.020066 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.025407 constrained
>>
>> Stress-tensor-Voigt (kbar): 3.07 3.07 3.03
>> -0.08
>> -0.08 -0.08
>> Target enthalpy (eV/cell) -974.7494
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> 0.001918 -0.000050 -0.000050
>> -0.000050 0.001917 -0.000049
>> -0.000050 -0.000049 0.001892
>>
>> siesta: Pressure (static): -3.05834420 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> 0.001918 -0.000050 -0.000050
>> -0.000050 0.001917 -0.000049
>> -0.000050 -0.000049 0.001892
>>
>> siesta: Pressure (total): -3.05834420 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.088 -0.574 0.982 1.953 1.953 1.263 1.953 1.263
>> 0.001
>> 0.001 0.015 0.001 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.912 2.266 -0.433 1.523 1.523 1.523 -0.170 -0.170
>> -0.170
>> 0.003 0.003 0.006 0.003 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> cgvc: Finished line minimization 3. Mean atomic displacement =
>> 0.0371
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 8
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.820 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.218380 2.218382 0.000269
>> 2.218305 0.000344 2.218321
>> 0.000343 2.218308 2.218322
>>
>> outcell: Cell vector modules (Ang) : 3.137265 3.137168
>> 3.137171
>> outcell: Cell angles (23,13,12) (deg): 59.9895 59.9910
>> 59.9910
>> outcell: Cell volume (Ang**3) : 21.8282
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 379.043 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7424 -974.8279 -974.8311 0.0503
-1.6373
>> siesta: 2 -974.7435 -974.7408 -974.7439 0.0344
-1.6230
>> siesta: 3 -974.7418 -974.7429 -974.7462 0.0065
-1.6299
>> siesta: 4 -974.7417 -974.7395 -974.7426 0.0031
-1.6295
>> siesta: 5 -974.7416 -974.7414 -974.7445 0.0001
-1.6307
>> siesta: 6 -974.7416 -974.7415 -974.7447 0.0001
-1.6307
>>
>> siesta: E_KS(eV) = -974.7416
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 0.134452 0.134417 0.134762
>> 2 -0.111413 -0.111457 -0.110681
>> ----------------------------------------
>> Tot 0.023039 0.022960 0.024081
>> ----------------------------------------
>> Max 0.134762
>> Res 0.123418 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.134762 constrained
>>
>> Stress-tensor-Voigt (kbar): -24.19 -24.19 -24.24
>> -1.57
>> -1.60 -1.60
>> Target enthalpy (eV/cell) -974.7448
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> -0.015095 -0.000978 -0.001001
>> -0.000978 -0.015097 -0.001001
>> -0.001001 -0.001001 -0.015131
>>
>> siesta: Pressure (static): 24.20553657 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> -0.015095 -0.000978 -0.001001
>> -0.000978 -0.015097 -0.001001
>> -0.001001 -0.001001 -0.015131
>>
>> siesta: Pressure (total): 24.20553657 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.085 -0.589 0.995 1.953 1.953 1.264 1.953 1.264
>> -0.000
>> -0.000 0.015 -0.000 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.915 2.272 -0.439 1.524 1.524 1.524 -0.171 -0.171
>> -0.171
>> 0.004 0.004 0.006 0.004 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 9
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.851 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.221847 2.221849 0.000160
>> 2.221788 0.000219 2.221787
>> 0.000218 2.221791 2.221788
>>
>> outcell: Cell vector modules (Ang) : 3.142168 3.142082
>> 3.142085
>> outcell: Cell angles (23,13,12) (deg): 59.9935 59.9944
>> 59.9944
>> outcell: Cell volume (Ang**3) : 21.9327
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 377.880 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7469 -974.6617 -974.6649 0.0432
-1.6699
>> siesta: 2 -974.7479 -974.7457 -974.7489 0.0294
-1.6821
>> siesta: 3 -974.7464 -974.7443 -974.7474 0.0054
-1.6777
>> siesta: 4 -974.7464 -974.7476 -974.7508 0.0027
-1.6780
>> siesta: 5 -974.7464 -974.7463 -974.7495 0.0001
-1.6768
>> siesta: 6 -974.7464 -974.7463 -974.7495 0.0001
-1.6768
>>
>> siesta: E_KS(eV) = -974.7464
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 -0.001162 -0.001184 -0.000959
>> 2 -0.003546 -0.003531 -0.002912
>> ----------------------------------------
>> Tot -0.004709 -0.004714 -0.003871
>> ----------------------------------------
>> Max 0.003546
>> Res 0.002490 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.003546 constrained
>>
>> Stress-tensor-Voigt (kbar): 1.07 1.07 1.08
>> -0.04
>> -0.06 -0.06
>> Target enthalpy (eV/cell) -974.7496
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> 0.000669 -0.000025 -0.000038
>> -0.000025 0.000668 -0.000038
>> -0.000038 -0.000038 0.000674
>>
>> siesta: Pressure (static): -1.07403989 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> 0.000669 -0.000025 -0.000038
>> -0.000025 0.000668 -0.000038
>> -0.000038 -0.000038 0.000674
>>
>> siesta: Pressure (total): -1.07403989 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.088 -0.576 0.983 1.953 1.953 1.263 1.953 1.263
>> 0.001
>> 0.001 0.015 0.001 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.170 -0.170
>> -0.170
>> 0.003 0.003 0.006 0.003 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> cgvc: Finished line minimization 4. Mean atomic displacement =
>> 0.0051
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 10
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.845 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.221230 2.221232 0.000225
>> 2.221181 0.000274 2.221175
>> 0.000273 2.221184 2.221176
>>
>> outcell: Cell vector modules (Ang) : 3.141295 3.141220
>> 3.141223
>> outcell: Cell angles (23,13,12) (deg): 59.9919 59.9925
>> 59.9925
>> outcell: Cell volume (Ang**3) : 21.9137
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 378.078 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7463 -974.7597 -974.7629 0.0045
-1.6717
>> siesta: 2 -974.7463 -974.7463 -974.7495 0.0050
-1.6697
>> siesta: 3 -974.7463 -974.7492 -974.7524 0.0013
-1.6707
>> siesta: 4 -974.7463 -974.7459 -974.7491 0.0001
-1.6705
>> siesta: 5 -974.7463 -974.7463 -974.7495 0.0000
-1.6707
>>
>> siesta: E_KS(eV) = -974.7463
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 0.004082 0.004118 0.004900
>> 2 0.001609 0.001576 0.001819
>> ----------------------------------------
>> Tot 0.005690 0.005694 0.006719
>> ----------------------------------------
>> Max 0.004900
>> Res 0.003317 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.004900 constrained
>>
>> Stress-tensor-Voigt (kbar): -3.04 -3.04 -3.03
>> -0.22
>> -0.24 -0.23
>> Target enthalpy (eV/cell) -974.7495
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> -0.001896 -0.000135 -0.000145
>> -0.000135 -0.001894 -0.000147
>> -0.000145 -0.000147 -0.001893
>>
>> siesta: Pressure (static): 3.03543681 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> -0.001896 -0.000135 -0.000145
>> -0.000135 -0.001894 -0.000147
>> -0.000145 -0.000147 -0.001893
>>
>> siesta: Pressure (total): 3.03543681 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.087 -0.578 0.985 1.953 1.953 1.263 1.953 1.263
>> 0.001
>> 0.001 0.015 0.001 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.913 2.268 -0.435 1.523 1.523 1.523 -0.171 -0.171
>> -0.171
>> 0.004 0.004 0.006 0.004 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 11
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.848 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.221610 2.221612 0.000185
>> 2.221555 0.000240 2.221552
>> 0.000239 2.221558 2.221553
>>
>> outcell: Cell vector modules (Ang) : 3.141833 3.141751
>> 3.141754
>> outcell: Cell angles (23,13,12) (deg): 59.9929 59.9936
>> 59.9937
>> outcell: Cell volume (Ang**3) : 21.9254
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 377.956 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7463 -974.7380 -974.7412 0.0028
-1.6738
>> siesta: 2 -974.7464 -974.7463 -974.7495 0.0031
-1.6751
>> siesta: 3 -974.7463 -974.7446 -974.7478 0.0008
-1.6744
>> siesta: 4 -974.7463 -974.7466 -974.7497 0.0001
-1.6746
>>
>> siesta: E_KS(eV) = -974.7463
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 0.005784 0.005767 0.005588
>> 2 -0.002033 -0.002060 -0.001531
>> ----------------------------------------
>> Tot 0.003750 0.003707 0.004058
>> ----------------------------------------
>> Max 0.005784
>> Res 0.004256 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.005784 constrained
>>
>> Stress-tensor-Voigt (kbar): -1.28 -1.28
>> -1.27 0.04
>> 0.05 0.05
>> Target enthalpy (eV/cell) -974.7495
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> -0.000800 0.000026 0.000029
>> 0.000026 -0.000801 0.000029
>> 0.000029 0.000029 -0.000794
>>
>> siesta: Pressure (static): 1.27946245 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> -0.000800 0.000026 0.000029
>> 0.000026 -0.000801 0.000029
>> 0.000029 0.000029 -0.000794
>>
>> siesta: Pressure (total): 1.27946245 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.088 -0.577 0.984 1.953 1.953 1.263 1.953 1.263
>> 0.001
>> 0.001 0.015 0.001 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171
>> -0.171
>> 0.004 0.004 0.006 0.004 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> cgvc: Finished line minimization 5. Mean atomic displacement =
>> 0.0020
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 12
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.847 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.221450 2.221452 0.000205
>> 2.221399 0.000256 2.221394
>> 0.000255 2.221402 2.221395
>>
>> outcell: Cell vector modules (Ang) : 3.141606 3.141529
>> 3.141531
>> outcell: Cell angles (23,13,12) (deg): 59.9925 59.9931
>> 59.9931
>> outcell: Cell volume (Ang**3) : 21.9204
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 378.007 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7463 -974.7498 -974.7530 0.0023
-1.6731
>> siesta: 2 -974.7463 -974.7463 -974.7495 0.0013
-1.6726
>> siesta: 3 -974.7463 -974.7463 -974.7495 0.0002
-1.6728
>> siesta: 4 -974.7463 -974.7462 -974.7494 0.0001
-1.6728
>> siesta: 5 -974.7463 -974.7463 -974.7495 0.0000
-1.6729
>>
>> siesta: E_KS(eV) = -974.7463
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 -0.000375 -0.000331 -0.000108
>> 2 0.004105 0.004067 0.004336
>> ----------------------------------------
>> Tot 0.003730 0.003736 0.004228
>> ----------------------------------------
>> Max 0.004336
>> Res 0.002957 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.004336 constrained
>>
>> Stress-tensor-Voigt (kbar): -1.99 -2.00 -1.89
>> -0.02
>> -0.03 -0.03
>> Target enthalpy (eV/cell) -974.7495
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> -0.001245 -0.000014 -0.000021
>> -0.000014 -0.001247 -0.000019
>> -0.000021 -0.000019 -0.001181
>>
>> siesta: Pressure (static): 1.96179475 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> -0.001245 -0.000014 -0.000021
>> -0.000014 -0.001247 -0.000019
>> -0.000021 -0.000019 -0.001181
>>
>> siesta: Pressure (total): 1.96179475 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.087 -0.577 0.984 1.953 1.953 1.263 1.953 1.263
>> 0.001
>> 0.001 0.015 0.001 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.913 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171
>> -0.171
>> 0.004 0.004 0.006 0.004 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 13
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.848 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.221582 2.221584 0.000188
>> 2.221528 0.000243 2.221525
>> 0.000242 2.221531 2.221526
>>
>> outcell: Cell vector modules (Ang) : 3.141793 3.141713
>> 3.141716
>> outcell: Cell angles (23,13,12) (deg): 59.9928 59.9935
>> 59.9936
>> outcell: Cell volume (Ang**3) : 21.9245
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 377.964 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7463 -974.7434 -974.7466 0.0019
-1.6740
>> siesta: 2 -974.7463 -974.7463 -974.7495 0.0011
-1.6744
>> siesta: 3 -974.7463 -974.7463 -974.7495 0.0002
-1.6742
>> siesta: 4 -974.7463 -974.7464 -974.7496 0.0001
-1.6742
>> siesta: 5 -974.7463 -974.7463 -974.7495 0.0000
-1.6742
>>
>> siesta: E_KS(eV) = -974.7463
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 0.004512 0.004672 0.004045
>> 2 -0.000938 -0.000948 -0.000436
>> ----------------------------------------
>> Tot 0.003574 0.003723 0.003609
>> ----------------------------------------
>> Max 0.004672
>> Res 0.003176 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.004672 constrained
>>
>> Stress-tensor-Voigt (kbar): -1.50 -1.46
>> -1.48 0.09
>> 0.01 -0.01
>> Target enthalpy (eV/cell) -974.7495
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> -0.000933 0.000054 -0.000008
>> 0.000054 -0.000914 0.000005
>> -0.000008 0.000005 -0.000925
>>
>> siesta: Pressure (static): 1.48065367 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> -0.000933 0.000054 -0.000008
>> 0.000054 -0.000914 0.000005
>> -0.000008 0.000005 -0.000925
>>
>> siesta: Pressure (total): 1.48065367 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.088 -0.577 0.984 1.953 1.953 1.263 1.953 1.263
>> 0.001
>> 0.001 0.015 0.001 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171
>> -0.171
>> 0.004 0.004 0.006 0.004 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> cgvc: Finished line minimization 6. Mean atomic displacement =
>> 0.0003
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 14
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.849 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.221626 2.221627 0.000188
>> 2.221574 0.000240 2.221571
>> 0.000239 2.221576 2.221571
>>
>> outcell: Cell vector modules (Ang) : 3.141855 3.141778
>> 3.141780
>> outcell: Cell angles (23,13,12) (deg): 59.9929 59.9936
>> 59.9936
>> outcell: Cell volume (Ang**3) : 21.9259
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 377.950 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7463 -974.7454 -974.7486 0.0003
-1.6746
>> siesta: 2 -974.7463 -974.7463 -974.7495 0.0004
-1.6747
>> siesta: 3 -974.7463 -974.7462 -974.7494 0.0001
-1.6746
>>
>> siesta: E_KS(eV) = -974.7463
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 0.003750 0.003729 0.004111
>> 2 -0.000278 -0.000304 0.000155
>> ----------------------------------------
>> Tot 0.003473 0.003425 0.004267
>> ----------------------------------------
>> Max 0.004111
>> Res 0.002741 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.004111 constrained
>>
>> Stress-tensor-Voigt (kbar): -1.38 -1.38 -1.31
>> -0.03
>> -0.09 -0.09
>> Target enthalpy (eV/cell) -974.7495
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> -0.000863 -0.000016 -0.000056
>> -0.000016 -0.000862 -0.000057
>> -0.000056 -0.000057 -0.000816
>>
>> siesta: Pressure (static): 1.35756227 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> -0.000863 -0.000016 -0.000056
>> -0.000016 -0.000862 -0.000057
>> -0.000056 -0.000057 -0.000816
>>
>> siesta: Pressure (total): 1.35756227 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.088 -0.577 0.984 1.953 1.953 1.263 1.953 1.263
>> 0.001
>> 0.001 0.015 0.001 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171
>> -0.171
>> 0.004 0.004 0.006 0.004 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 15
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.849 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.221696 2.221696 0.000186
>> 2.221648 0.000235 2.221645
>> 0.000235 2.221648 2.221644
>>
>> outcell: Cell vector modules (Ang) : 3.141953 3.141882
>> 3.141882
>> outcell: Cell angles (23,13,12) (deg): 59.9931 59.9937
>> 59.9937
>> outcell: Cell volume (Ang**3) : 21.9281
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 377.926 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7463 -974.7448 -974.7480 0.0005
-1.6752
>> siesta: 2 -974.7463 -974.7463 -974.7495 0.0006
-1.6754
>> siesta: 3 -974.7463 -974.7462 -974.7494 0.0001
-1.6753
>> siesta: 4 -974.7463 -974.7464 -974.7495 0.0000
-1.6753
>>
>> siesta: E_KS(eV) = -974.7463
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 0.004187 0.004175 -0.003995
>> 2 0.000847 0.000853 0.001196
>> ----------------------------------------
>> Tot 0.005034 0.005029 -0.002798
>> ----------------------------------------
>> Max 0.004187
>> Res 0.002994 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.004187 constrained
>>
>> Stress-tensor-Voigt (kbar): -1.21 -1.21 0.56
>> -0.07
>> -0.04 -0.04
>> Target enthalpy (eV/cell) -974.7495
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> -0.000756 -0.000044 -0.000026
>> -0.000044 -0.000756 -0.000026
>> -0.000026 -0.000026 0.000352
>>
>> siesta: Pressure (static): 0.61939932 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> -0.000756 -0.000044 -0.000026
>> -0.000044 -0.000756 -0.000026
>> -0.000026 -0.000026 0.000352
>>
>> siesta: Pressure (total): 0.61939932 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.088 -0.576 0.984 1.953 1.953 1.263 1.953 1.263
>> 0.001
>> 0.001 0.015 0.001 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171
>> -0.171
>> 0.004 0.004 0.006 0.004 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 16
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.850 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.221809 2.221806 0.000185
>> 2.221767 0.000227 2.221762
>> 0.000228 2.221763 2.221761
>>
>> outcell: Cell vector modules (Ang) : 3.142110 3.142050
>> 3.142045
>> outcell: Cell angles (23,13,12) (deg): 59.9933 59.9939
>> 59.9938
>> outcell: Cell volume (Ang**3) : 21.9316
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 377.887 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7463 -974.7439 -974.7471 0.0008
-1.6763
>> siesta: 2 -974.7464 -974.7464 -974.7496 0.0009
-1.6766
>> siesta: 3 -974.7464 -974.7461 -974.7493 0.0002
-1.6765
>> siesta: 4 -974.7464 -974.7464 -974.7496 0.0000
-1.6765
>>
>> siesta: E_KS(eV) = -974.7464
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 -0.004719 -0.004723 -0.003994
>> 2 0.002587 0.002589 0.002849
>> ----------------------------------------
>> Tot -0.002131 -0.002134 -0.001145
>> ----------------------------------------
>> Max 0.004723
>> Res 0.003698 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.004723 constrained
>>
>> Stress-tensor-Voigt (kbar): 1.12 1.12
>> 1.16 0.02
>> 0.03 0.03
>> Target enthalpy (eV/cell) -974.7496
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> 0.000697 0.000011 0.000021
>> 0.000011 0.000698 0.000021
>> 0.000021 0.000021 0.000723
>>
>> siesta: Pressure (static): -1.13056893 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> 0.000697 0.000011 0.000021
>> 0.000011 0.000698 0.000021
>> 0.000021 0.000021 0.000723
>>
>> siesta: Pressure (total): -1.13056893 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.088 -0.576 0.983 1.953 1.953 1.263 1.953 1.263
>> 0.001
>> 0.001 0.015 0.001 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.170 -0.170
>> -0.170
>> 0.004 0.004 0.006 0.004 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> siesta: ==============================
>> Begin CG move = 17
>> ==============================
>>
>> siesta: k-grid: Number of k-points = 1008
>> siesta: k-grid: Cutoff = 18.850 Ang
>> siesta: k-grid: Supercell and displacements
>> siesta: k-grid: 12 0 0 0.000
>> siesta: k-grid: 0 12 0 0.000
>> siesta: k-grid: 0 0 12 0.000
>>
>> superc: Internal auxiliary supercell: 7 x 7 x 7 =
343
>> superc: Number of atoms, orbitals, and projectors: 686 9604 10976
>>
>> outcell: Unit cell vectors (Ang):
>> 2.221731 2.221730 0.000186
>> 2.221685 0.000232 2.221681
>> 0.000233 2.221683 2.221680
>>
>> outcell: Cell vector modules (Ang) : 3.142001 3.141934
>> 3.141932
>> outcell: Cell angles (23,13,12) (deg): 59.9931 59.9937
>> 59.9937
>> outcell: Cell volume (Ang**3) : 21.9291
>>
>> InitMesh: MESH = 30 x 30 x 30 = 27000
>> InitMesh: Mesh cutoff (required, used) = 250.000 377.914 Ry
>>
>> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV)
>> siesta: 1 -974.7464 -974.7481 -974.7512 0.0006
-1.6758
>> siesta: 2 -974.7464 -974.7464 -974.7495 0.0006
-1.6755
>> siesta: 3 -974.7464 -974.7465 -974.7497 0.0001
-1.6757
>> siesta: 4 -974.7464 -974.7463 -974.7495 0.0000
-1.6756
>>
>> siesta: E_KS(eV) = -974.7464
>>
>> siesta: Atomic forces (eV/Ang):
>> 1 -0.005633 -0.005642 -0.004869
>> 2 0.001392 0.001391 0.001659
>> ----------------------------------------
>> Tot -0.004241 -0.004251 -0.003209
>> ----------------------------------------
>> Max 0.005642
>> Res 0.003956 sqrt( Sum f_i^2 / 3N )
>> ----------------------------------------
>> Max 0.005642 constrained
>>
>> Stress-tensor-Voigt (kbar): 0.79 0.79 0.83
>> -0.04
>> -0.01 -0.01
>> Target enthalpy (eV/cell) -974.7495
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> 0.000493 -0.000023 -0.000007
>> -0.000023 0.000494 -0.000007
>> -0.000007 -0.000007 0.000517
>>
>> siesta: Pressure (static): -0.80316114 kBar
>>
>> siesta: Stress tensor (total) (eV/Ang**3):
>> 0.000493 -0.000023 -0.000007
>> -0.000023 0.000494 -0.000007
>> -0.000007 -0.000007 0.000517
>>
>> siesta: Pressure (total): -0.80316114 kBar
>>
>> mulliken: Atomic and Orbital Populations:
>>
>> Species: Pt
>> Atom Qatom Qorb
>> 6s 6s 5dxy 5dyz 5dz2 5dxz
>> 5dx2-y2 5dxy
>> 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
>> 1 9.088 -0.576 0.984 1.953 1.953 1.263 1.953 1.263
>> 0.001
>> 0.001 0.015 0.001 0.015 0.088 0.088 0.088
>>
>> Species: N
>> Atom Qatom Qorb
>> 2s 2s 2py 2pz 2px 2py
>> 2pz 2px
>> 3dxy 3dyz 3dz2 3dxz 3dx2-y2
>> 2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171
>> -0.171
>> 0.004 0.004 0.006 0.004 0.006
>>
>> mulliken: Qtot = 15.000
>>
>> * Maximum dynamic memory allocated = 36 MB
>>
>> outcoor: Relaxed atomic coordinates (fractional):
>> -0.00015043 -0.00009060 -0.00009192 1 Pt 1
>> 0.49979152 0.49982518 0.49982538 2 N 2
>>
>> outcell: Unit cell vectors (Ang):
>> 2.221731 2.221730 0.000186
>> 2.221685 0.000232 2.221681
>> 0.000233 2.221683 2.221680
>>
>> outcell: Cell vector modules (Ang) : 3.142001 3.141934
>> 3.141932
>> outcell: Cell angles (23,13,12) (deg): 59.9931 59.9937
>> 59.9937
>> outcell: Cell volume (Ang**3) : 21.9291
>>
>> coxmol: Writing XMOL coordinates into file ptnRS.xyz
>>
>> siesta: Program's energy decomposition (eV):
>> siesta: Eions = 1401.175675
>> siesta: Ena = 241.332615
>> siesta: Ekin = 691.485265
>> siesta: Enl = -317.830910
>> siesta: DEna = -4.953655
>> siesta: DUscf = 4.165897
>> siesta: DUext = 0.000000
>> siesta: Exc = -187.769894
>> siesta: eta*DQ = 0.000000
>> siesta: Emadel = 0.000000
>> siesta: Ekinion = 0.000000
>> siesta: Eharris = -974.746366
>> siesta: Etot = -974.746358
>> siesta: FreeEng = -974.749547
>>
>> siesta: Final energy (eV):
>> siesta: Kinetic = 691.485265
>> siesta: Hartree = 82.317724
>> siesta: Ext. field = 0.000000
>> siesta: Exch.-corr. = -187.769894
>> siesta: Ion-electron = -719.815005
>> siesta: Ion-ion = -840.964447
>> siesta: Ekinion = 0.000000
>> siesta: Total = -974.746358
>>
>> siesta: Stress tensor (static) (eV/Ang**3):
>> siesta: 0.000493 -0.000023 -0.000007
>> siesta: -0.000023 0.000494 -0.000007
>> siesta: -0.000007 -0.000007 0.000517
>>
>> siesta: Constrained stress tensor (static) (eV/Ang**3):
>> siesta: 0.000493 -0.000023 -0.000007
>> siesta: -0.000023 0.000494 -0.000007
>> siesta: -0.000007 -0.000007 0.000517
>>
>> siesta: Cell volume = 21.929137 Ang**3
>>
>> siesta: Pressure (static):
>> siesta: Solid Molecule Units
>> siesta: -0.00000546 -0.00000925 Ry/Bohr**3
>> siesta: -0.00050129 -0.00084885 eV/Ang**3
>> siesta: -0.80316114 -1.36002229 kBar
>>
>> * Maximum dynamic memory allocated : Node 0 = 36 MB
>> * Maximum dynamic memory allocated : Node 1 = 35 MB
>>
>> * Maximum memory occured during ranger
>>
>> timer: CPU execution times:
>> timer: Routine Calls Time/call Tot.time %
>> timer: siesta 1 5494.790 5494.790 100.00
>> timer: Setup 1 2.630 2.630 0.05
>> timer: bands 1 0.000 0.000 0.00
>> timer: writewave 1 0.000 0.000 0.00
>> timer: KSV_init 1 0.000 0.000 0.00
>> timer: IterMD 18 305.072 5491.290 99.94
>> timer: hsparse 22 2.139 47.060 0.86
>> timer: overfsm 36 0.158 5.691 0.10
>> timer: IterSCF 133 40.670 5409.089 98.44
>> timer: kinefsm 36 0.155 5.591 0.10
>> timer: nlefsm 36 10.420 375.131 6.83
>> timer: DHSCF 133 5.329 708.719 12.90
>> timer: DHSCF1 18 0.809 14.559 0.26
>> timer: DHSCF2 18 14.373 258.721 4.71
>> timer: REORD 834 0.000 0.090 0.00
>> timer: POISON 151 0.009 1.329 0.02
>> timer: DHSCF3 133 2.787 370.689 6.75
>> timer: rhoofd 133 1.244 165.440 3.01
>> timer: cellXC 133 0.016 2.131 0.04
>> timer: vmat 133 1.450 192.878 3.51
>> timer: diagon 115 36.170 4159.502 75.70
>> timer: cdiag 231840 0.012 2752.704 50.10
>> timer: cdiag1 231840 0.001 154.803 2.82
>> timer: cdiag2 231840 0.001 216.046 3.93
>> timer: cdiag3 231840 0.009 2132.258 38.81
>> timer: cdiag4 231840 0.000 62.868 1.14
>> timer: DHSCF4 18 3.587 64.570 1.18
>> timer: dfscf 18 2.737 49.260 0.90
>> timer: optical 1 0.000 0.000 0.00
>>
>>
>> elaps: ELAPSED times:
>> elaps: Routine Calls Time/call Tot.time %
>> elaps: siesta 1 2608.570 2608.570 100.00
>> elaps: Setup 1 2.220 2.220 0.09
>> elaps: bands 1 0.000 0.000 0.00
>> elaps: writewave 1 0.010 0.010 0.00
>> elaps: KSV_init 1 0.000 0.000 0.00
>> elaps: IterMD 18 144.772 2605.890 99.90
>> elaps: hsparse 22 1.091 24.000 0.92
>> elaps: overfsm 36 0.087 3.130 0.12
>> elaps: IterSCF 133 19.283 2564.690 98.32
>> elaps: kinefsm 36 0.083 2.990 0.11
>> elaps: nlefsm 36 4.182 150.540 5.77
>> elaps: DHSCF 133 2.671 355.260 13.62
>> elaps: DHSCF1 18 0.406 7.300 0.28
>> elaps: DHSCF2 18 7.183 129.290 4.96
>> elaps: REORD 834 0.000 0.060 0.00
>> elaps: POISON 151 0.004 0.610 0.02
>> elaps: DHSCF3 133 1.391 184.980 7.09
>> elaps: rhoofd 133 0.652 86.670 3.32
>> elaps: cellXC 133 0.009 1.150 0.04
>> elaps: vmat 133 0.724 96.260 3.69
>> elaps: diagon 115 16.521 1899.880 72.83
>> elaps: cdiag 231840 0.005 1206.230 46.24
>> elaps: cdiag1 231840 0.000 69.680 2.67
>> elaps: cdiag2 231840 0.000 80.290 3.08
>> elaps: cdiag3 231840 0.004 934.660 35.83
>> elaps: cdiag4 231840 0.000 26.350 1.01
>> elaps: DHSCF4 18 1.869 33.650 1.29
>> elaps: dfscf 18 1.441 25.930 0.99
>> elaps: optical 1 0.000 0.000 0.00
>>
>> >> End of run: 22-MAR-2007 13:26:09
>>
>>
>> PS:
>>
>> Read file <err.file> for stderr output of this job.
>>
>>
>>
>
>
--
Emilio Artacho
Department of Earth Sciences, University of Cambridge
Downing Street, Cambridge CB2 3EQ, UK
Tel. (+44/0) 1223 333480, Fax (+44/0) 1223 333450
[EMAIL PROTECTED], http://www.esc.cam.ac.uk/~emilio
