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OUTCAR
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vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 26 2021 01:39:37) gamma-only
executed on LinuxIFC date 2022.10.05 22:01:31
running on 16 total cores
distrk: each k-point on 16 cores, 1 groups
distr: one band on NCORES_PER_BAND= 4 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: C O
positions in cartesian coordinates
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.500- 2 1.18 3 1.18
2 0.000 0.000 0.618- 1 1.18
3 0.000 0.000 0.382- 1 1.18
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 16 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry D_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 16 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry D_4h.
Subroutine INISYM returns: Found 16 space group operations
(whereof 16 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Monkhorst-Pack
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
4 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
5 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
6 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
7 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
8 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
9 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
12 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
13 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
14 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
15 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
16 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 12
number of dos NEDOS = 301 number of ions NIONS = 3
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4649
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 1 2
NGX,Y,Z is equivalent to a cutoff of 11.64, 11.64, 11.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 23.27, 23.27, 23.27 a.u.
SYSTEM = VaspCalc
POSCAR = C O
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 120; NELMIN= 4; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-06 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 16.00
Ionic Valenz
ZVAL = 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 16.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.21E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 333.33 2249.44
Fermi-wavevector in a.u.,A,eV,Ry = 0.412523 0.779555 2.315374 0.170175
Thomas-Fermi vector in A = 1.369550
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 4
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.10
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Monkhorst-Pack
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Monkhorst-Pack
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.61786580
0.00000000 0.00000000 0.38213420
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 5.00000000
0.00000000 0.00000000 6.17865800
0.00000000 0.00000000 3.82134200
--------------------------------------------------------------------------------------------------------
use parallel FFT for orbitals z direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 9019
maximum and minimum number of plane-waves per node : 2258 2249
maximum number of plane-waves: 9019
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= 0
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 51862. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 396. kBytes
fftplans : 7830. kBytes
grid : 13527. kBytes
one-center: 1. kBytes
wavefun : 108. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =140 NGY =140 NGZ =140)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 16.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 320 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0013: real time 0.0013
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0889: real time 0.0891
SETDIJ: cpu time 0.0014: real time 0.0014
EDDAV: cpu time 0.0426: real time 0.0429
DOS: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 0.1331: real time 0.1336
eigenvalue-minimisations : 40
total energy-change (2. order) : 0.1011810E+03 (-0.4918463E+03)
number of electron 16.0000000 magnetization
augmentation part 16.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1103.72812422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.49842165
PAW double counting = 801.62100016 -805.78774730
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -163.10199566
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.18099061 eV
energy without entropy = 101.18099061 energy(sigma->0) = 101.18099061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 0.0385: real time 0.0386
DOS: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 0.0386: real time 0.0387
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.9763995E+02 (-0.9229803E+02)
number of electron 16.0000000 magnetization
augmentation part 16.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1103.72812422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.49842165
PAW double counting = 801.62100016 -805.78774730
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -260.74194729
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.54103898 eV
energy without entropy = 3.54103898 energy(sigma->0) = 3.54103898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 0.0277: real time 0.0278
DOS: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 0.0278: real time 0.0279
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2546468E+02 (-0.2543723E+02)
number of electron 16.0000000 magnetization
augmentation part 16.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1103.72812422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.49842165
PAW double counting = 801.62100016 -805.78774730
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -286.20662525
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.92363898 eV
energy without entropy = -21.92363898 energy(sigma->0) = -21.92363898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 0.0321: real time 0.0321
DOS: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 0.0322: real time 0.0322
eigenvalue-minimisations : 32
total energy-change (2. order) :-0.2684959E+01 (-0.2683007E+01)
number of electron 16.0000000 magnetization
augmentation part 16.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1103.72812422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.49842165
PAW double counting = 801.62100016 -805.78774730
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -288.89158444
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.60859818 eV
energy without entropy = -24.60859818 energy(sigma->0) = -24.60859818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 0.0324: real time 0.0325
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0330: real time 0.0331
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 0.0685: real time 0.0687
eigenvalue-minimisations : 32
total energy-change (2. order) :-0.4235679E-01 (-0.4199053E-01)
number of electron 16.0000003 magnetization
augmentation part 1.5008503 magnetization
Broyden mixing:
rms(total) = 0.93340E+00 rms(broyden)= 0.93213E+00
rms(prec ) = 0.11471E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1103.72812422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.49842165
PAW double counting = 801.62100016 -805.78774730
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -288.93394124
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.65095497 eV
energy without entropy = -24.65095497 energy(sigma->0) = -24.65095497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0830: real time 0.0832
SETDIJ: cpu time 0.0011: real time 0.0011
EDDIAG: cpu time 0.0069: real time 0.0069
RMM-DIIS: cpu time 0.0460: real time 0.0461
ORTHCH: cpu time 0.0003: real time 0.0003
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0335: real time 0.0336
MIXING: cpu time 0.0038: real time 0.0039
--------------------------------------------
LOOP: cpu time 0.1747: real time 0.1752
eigenvalue-minimisations : 29
total energy-change (2. order) : 0.1495490E+01 (-0.5020773E+00)
number of electron 16.0000001 magnetization
augmentation part 1.3322421 magnetization
Broyden mixing:
rms(total) = 0.42517E+00 rms(broyden)= 0.42490E+00
rms(prec ) = 0.47408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
1.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1129.15363898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.04076684
PAW double counting = 1074.20781841 -1078.74018475
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -263.18966242
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.15546492 eV
energy without entropy = -23.15546492 energy(sigma->0) = -23.15546492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0828: real time 0.0830
SETDIJ: cpu time 0.0012: real time 0.0012
EDDIAG: cpu time 0.0068: real time 0.0069
RMM-DIIS: cpu time 0.0447: real time 0.0451
ORTHCH: cpu time 0.0003: real time 0.0003
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0335: real time 0.0336
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 0.1721: real time 0.1728
eigenvalue-minimisations : 31
total energy-change (2. order) : 0.1439075E+00 (-0.2048491E-01)
number of electron 16.0000001 magnetization
augmentation part 1.3315773 magnetization
Broyden mixing:
rms(total) = 0.24928E+00 rms(broyden)= 0.24927E+00
rms(prec ) = 0.27367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6926
0.9685 2.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1134.56383445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.26639909
PAW double counting = 1256.61088541 -1261.09739648
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -257.90704694
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.01155741 eV
energy without entropy = -23.01155741 energy(sigma->0) = -23.01155741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0820: real time 0.0822
SETDIJ: cpu time 0.0011: real time 0.0011
EDDIAG: cpu time 0.0067: real time 0.0067
RMM-DIIS: cpu time 0.0443: real time 0.0447
ORTHCH: cpu time 0.0003: real time 0.0003
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0334: real time 0.0334
MIXING: cpu time 0.0030: real time 0.0031
--------------------------------------------
LOOP: cpu time 0.1710: real time 0.1717
eigenvalue-minimisations : 31
total energy-change (2. order) : 0.3919361E-01 (-0.2094491E-01)
number of electron 16.0000001 magnetization
augmentation part 1.3337973 magnetization
Broyden mixing:
rms(total) = 0.57133E-01 rms(broyden)= 0.57105E-01
rms(prec ) = 0.76187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7740
1.0286 2.4156 1.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1141.39090181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.58648303
PAW double counting = 1546.58739941 -1551.00853176
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -251.42624864
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.97236380 eV
energy without entropy = -22.97236380 energy(sigma->0) = -22.97236380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0808: real time 0.0810
SETDIJ: cpu time 0.0012: real time 0.0012
EDDIAG: cpu time 0.0068: real time 0.0068
RMM-DIIS: cpu time 0.0399: real time 0.0400
ORTHCH: cpu time 0.0010: real time 0.0010
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0382: real time 0.0383
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 0.1716: real time 0.1720
eigenvalue-minimisations : 29
total energy-change (2. order) : 0.1114348E-02 (-0.6257080E-02)
number of electron 16.0000001 magnetization
augmentation part 1.3161297 magnetization
Broyden mixing:
rms(total) = 0.50807E-01 rms(broyden)= 0.50768E-01
rms(prec ) = 0.66665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5781
2.3306 2.0190 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1142.14302272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.64709594
PAW double counting = 1576.25076348 -1580.66681260
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -250.73870953
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.97124945 eV
energy without entropy = -22.97124945 energy(sigma->0) = -22.97124945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0826: real time 0.0833
SETDIJ: cpu time 0.0016: real time 0.0016
EDDIAG: cpu time 0.0072: real time 0.0072
RMM-DIIS: cpu time 0.0376: real time 0.0376
ORTHCH: cpu time 0.0003: real time 0.0003
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0350: real time 0.0351
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 0.1680: real time 0.1689
eigenvalue-minimisations : 30
total energy-change (2. order) : 0.4376113E-02 (-0.1660169E-02)
number of electron 16.0000001 magnetization
augmentation part 1.3260880 magnetization
Broyden mixing:
rms(total) = 0.55451E-02 rms(broyden)= 0.54639E-02
rms(prec ) = 0.13086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
2.5758 2.0129 2.0129 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1141.23405701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.57506579
PAW double counting = 1572.46622308 -1576.85585033
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -251.59769084
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.96687334 eV
energy without entropy = -22.96687334 energy(sigma->0) = -22.96687334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0808: real time 0.0814
SETDIJ: cpu time 0.0011: real time 0.0011
EDDIAG: cpu time 0.0074: real time 0.0074
RMM-DIIS: cpu time 0.0391: real time 0.0392
ORTHCH: cpu time 0.0003: real time 0.0003
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0328: real time 0.0328
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 0.1646: real time 0.1653
eigenvalue-minimisations : 30
total energy-change (2. order) :-0.3418144E-02 (-0.8857276E-04)
number of electron 16.0000001 magnetization
augmentation part 1.3257751 magnetization
Broyden mixing:
rms(total) = 0.26571E-02 rms(broyden)= 0.26534E-02
rms(prec ) = 0.69977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6994
3.0412 2.3749 1.9001 0.9780 0.9780 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1141.86520675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.59402867
PAW double counting = 1573.63851381 -1578.02537235
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -250.99169083
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.97029148 eV
energy without entropy = -22.97029148 energy(sigma->0) = -22.97029148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0793: real time 0.0794
SETDIJ: cpu time 0.0011: real time 0.0011
EDDIAG: cpu time 0.0073: real time 0.0073
RMM-DIIS: cpu time 0.0388: real time 0.0389
ORTHCH: cpu time 0.0003: real time 0.0003
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0326: real time 0.0327
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 0.1625: real time 0.1629
eigenvalue-minimisations : 28
total energy-change (2. order) :-0.1575888E-02 (-0.2440047E-04)
number of electron 16.0000001 magnetization
augmentation part 1.3255480 magnetization
Broyden mixing:
rms(total) = 0.19117E-02 rms(broyden)= 0.19110E-02
rms(prec ) = 0.46094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0494
4.6114 2.5593 2.0955 2.0955 0.9884 0.9884 1.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.06967730
Ewald energy TEWEN = 291.95614273
-Hartree energ DENC = -1141.97361939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.59310600
PAW double counting = 1571.58739429 -1575.97323998
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -250.88494427
atomic energy EATOM = 1011.65361594
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.97186737 eV
energy without entropy = -22.97186737 energy(sigma->0) = -22.97186737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0770: real time 0.0771
SETDIJ: cpu time 0.0011: real time 0.0014
EDDIAG: cpu time 0.0072: real time 0.0073
RMM-DIIS: cpu time 0.0395: real time 0.0396
ORTHCH: cpu time 0.0003: real time 0.0003
DOS: cpu time 0.0001: real time 0.0001
CHARGE: cpu time 0.0324: real time 0.0325
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 0.1608: real time 0.1615
eigenvalue-minimisations : 28
total energy-change (2. order) :-0.1790609E-02 (-0.3344901E-04)
number of electron 16.0000001 magnetization
augmentation part 1.3257578 magnetization
Broyden mixing: