./iterations/neb0_image09_iter162_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:02:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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
POTCAR: PAW_PBE Si 05Jan2001
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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
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 0.472 0.217 0.494- 6 1.64 5 1.65
2 0.567 0.453 0.400- 8 1.64 6 1.65
3 0.324 0.349 0.678- 5 1.64 7 1.65
4 0.374 0.579 0.542- 8 1.64 7 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.605 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.509 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.489- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.303 0.556- 6 1.49
13 0.154 0.541 0.658- 7 1.49
14 0.355 0.569 0.799- 7 1.49
15 0.320 0.901 0.423- 18 0.76
16 0.473 0.678 0.332- 8 1.49
17 0.614 0.665 0.534- 8 1.49
18 0.291 0.855 0.476- 15 0.76
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 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
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 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
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
position of ions in fractional coordinates (direct lattice)
0.472079800 0.217237870 0.493907930
0.566856030 0.452664220 0.400345030
0.323757590 0.349477080 0.677993870
0.374206960 0.578950600 0.542007090
0.333787030 0.215662590 0.583099480
0.605381260 0.298557620 0.444657010
0.298932860 0.512365450 0.672978590
0.509442200 0.597767100 0.451925250
0.336057570 0.096736300 0.671966930
0.218469520 0.213030870 0.488949530
0.659490750 0.229125610 0.325196490
0.704294350 0.302717970 0.556283170
0.153770900 0.540509520 0.658165930
0.355048590 0.568906880 0.798530940
0.320008570 0.901301230 0.423099010
0.473400970 0.677663440 0.331645560
0.614444370 0.664980310 0.534155670
0.290656780 0.854863250 0.476150280
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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
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 = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 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 = 0.13E+47 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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F 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= 1 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
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 10
real space projection 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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
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: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47207980 0.21723787 0.49390793
0.56685603 0.45266422 0.40034503
0.32375759 0.34947708 0.67799387
0.37420696 0.57895060 0.54200709
0.33378703 0.21566259 0.58309948
0.60538126 0.29855762 0.44465701
0.29893286 0.51236545 0.67297859
0.50944220 0.59776710 0.45192525
0.33605757 0.09673630 0.67196693
0.21846952 0.21303087 0.48894953
0.65949075 0.22912561 0.32519649
0.70429435 0.30271797 0.55628317
0.15377090 0.54050952 0.65816593
0.35504859 0.56890688 0.79853094
0.32000857 0.90130123 0.42309901
0.47340097 0.67766344 0.33164556
0.61444437 0.66498031 0.53415567
0.29065678 0.85486325 0.47615028
position of ions in cartesian coordinates (Angst):
4.72079800 2.17237870 4.93907930
5.66856030 4.52664220 4.00345030
3.23757590 3.49477080 6.77993870
3.74206960 5.78950600 5.42007090
3.33787030 2.15662590 5.83099480
6.05381260 2.98557620 4.44657010
2.98932860 5.12365450 6.72978590
5.09442200 5.97767100 4.51925250
3.36057570 0.96736300 6.71966930
2.18469520 2.13030870 4.88949530
6.59490750 2.29125610 3.25196490
7.04294350 3.02717970 5.56283170
1.53770900 5.40509520 6.58165930
3.55048590 5.68906880 7.98530940
3.20008570 9.01301230 4.23099010
4.73400970 6.77663440 3.31645560
6.14444370 6.64980310 5.34155670
2.90656780 8.54863250 4.76150280
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1335
Maximum index for augmentation-charges 4061 (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
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740383E+03 (-0.1427871E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -2861.13780724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04204311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01891999
eigenvalues EBANDS = -266.88191531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.03833447 eV
energy without entropy = 374.01941448 energy(sigma->0) = 374.03202781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707476E+03 (-0.3579476E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -2861.13780724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04204311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145756
eigenvalues EBANDS = -637.61207904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29070831 eV
energy without entropy = 3.28925075 energy(sigma->0) = 3.29022246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9977831E+02 (-0.9944751E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -2861.13780724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04204311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01432960
eigenvalues EBANDS = -737.40325621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.48759682 eV
energy without entropy = -96.50192642 energy(sigma->0) = -96.49237335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4725573E+01 (-0.4714501E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -2861.13780724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04204311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01795658
eigenvalues EBANDS = -742.13245614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21316976 eV
energy without entropy = -101.23112634 energy(sigma->0) = -101.21915529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9437998E-01 (-0.9433884E-01)
number of electron 49.9999978 magnetization
augmentation part 2.6993367 magnetization
Broyden mixing:
rms(total) = 0.22660E+01 rms(broyden)= 0.22651E+01
rms(prec ) = 0.27690E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -2861.13780724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04204311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01761921
eigenvalues EBANDS = -742.22649874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30754974 eV
energy without entropy = -101.32516895 energy(sigma->0) = -101.31342281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8647745E+01 (-0.3091911E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1310733 magnetization
Broyden mixing:
rms(total) = 0.11885E+01 rms(broyden)= 0.11882E+01
rms(prec ) = 0.13204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -2963.05356770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86994131
PAW double counting = 3153.89250799 -3092.28223226
entropy T*S EENTRO = 0.01729001
eigenvalues EBANDS = -637.01117110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65980464 eV
energy without entropy = -92.67709464 energy(sigma->0) = -92.66556797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8582264E+00 (-0.1722646E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0447419 magnetization
Broyden mixing:
rms(total) = 0.47912E+00 rms(broyden)= 0.47905E+00
rms(prec ) = 0.58274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.1160 1.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -2989.36911774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04213504
PAW double counting = 4866.13151955 -4804.64541593
entropy T*S EENTRO = 0.01518039
eigenvalues EBANDS = -611.88330664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80157820 eV
energy without entropy = -91.81675859 energy(sigma->0) = -91.80663833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3738531E+00 (-0.5420079E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0639410 magnetization
Broyden mixing:
rms(total) = 0.16321E+00 rms(broyden)= 0.16320E+00
rms(prec ) = 0.22227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1953 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3004.88321728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33639552
PAW double counting = 5631.50754838 -5570.03186685
entropy T*S EENTRO = 0.01387268
eigenvalues EBANDS = -597.27788470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42772513 eV
energy without entropy = -91.44159781 energy(sigma->0) = -91.43234935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8205926E-01 (-0.1316426E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0660011 magnetization
Broyden mixing:
rms(total) = 0.42207E-01 rms(broyden)= 0.42186E-01
rms(prec ) = 0.85213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5688
2.4256 1.0961 1.0961 1.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3020.66894914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34223642
PAW double counting = 5934.17782868 -5872.75556069
entropy T*S EENTRO = 0.01380053
eigenvalues EBANDS = -582.36244880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34566586 eV
energy without entropy = -91.35946639 energy(sigma->0) = -91.35026604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8384140E-02 (-0.4288844E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0556057 magnetization
Broyden mixing:
rms(total) = 0.29676E-01 rms(broyden)= 0.29664E-01
rms(prec ) = 0.53003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
2.4783 2.4783 0.9471 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3030.31193870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72085881
PAW double counting = 5947.26284248 -5885.85526744
entropy T*S EENTRO = 0.01413025
eigenvalues EBANDS = -573.07533426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33728172 eV
energy without entropy = -91.35141197 energy(sigma->0) = -91.34199180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4277044E-02 (-0.1151497E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0622738 magnetization
Broyden mixing:
rms(total) = 0.13426E-01 rms(broyden)= 0.13418E-01
rms(prec ) = 0.29358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
2.7777 1.9175 1.9175 0.9540 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3031.78781058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64196827
PAW double counting = 5869.24316071 -5807.79063014
entropy T*S EENTRO = 0.01411392
eigenvalues EBANDS = -571.56978808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34155877 eV
energy without entropy = -91.35567269 energy(sigma->0) = -91.34626341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3150804E-02 (-0.2703911E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0624777 magnetization
Broyden mixing:
rms(total) = 0.99721E-02 rms(broyden)= 0.99712E-02
rms(prec ) = 0.18617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
3.5806 2.5441 2.0088 0.9888 0.9888 1.1422 1.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3034.74197363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74000280
PAW double counting = 5886.09422382 -5824.63870482
entropy T*S EENTRO = 0.01405692
eigenvalues EBANDS = -568.71974179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34470957 eV
energy without entropy = -91.35876649 energy(sigma->0) = -91.34939521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3546339E-02 (-0.1094491E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0611438 magnetization
Broyden mixing:
rms(total) = 0.48477E-02 rms(broyden)= 0.48463E-02
rms(prec ) = 0.93864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8106
4.0379 2.4409 2.2389 0.9426 1.2765 1.1860 1.1811 1.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3036.25428855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74735515
PAW double counting = 5881.64505666 -5820.18766134
entropy T*S EENTRO = 0.01409419
eigenvalues EBANDS = -567.22023914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34825591 eV
energy without entropy = -91.36235010 energy(sigma->0) = -91.35295397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3511136E-02 (-0.8551520E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0602161 magnetization
Broyden mixing:
rms(total) = 0.36249E-02 rms(broyden)= 0.36221E-02
rms(prec ) = 0.59455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8776
5.3072 2.6410 2.2977 1.4237 0.9135 1.0723 1.0723 1.0852 1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3036.96168325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75809365
PAW double counting = 5890.07146993 -5828.61686499
entropy T*S EENTRO = 0.01417779
eigenvalues EBANDS = -566.52438730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35176704 eV
energy without entropy = -91.36594483 energy(sigma->0) = -91.35649297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1158170E-02 (-0.1620524E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0598083 magnetization
Broyden mixing:
rms(total) = 0.34224E-02 rms(broyden)= 0.34220E-02
rms(prec ) = 0.49344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
5.9954 2.7533 2.3312 1.8421 0.9424 0.9424 1.1121 1.1121 1.1248 1.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3037.13841567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76135051
PAW double counting = 5891.69578676 -5830.24217222
entropy T*S EENTRO = 0.01414952
eigenvalues EBANDS = -566.35105124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35292521 eV
energy without entropy = -91.36707473 energy(sigma->0) = -91.35764172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1357242E-02 (-0.2807211E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0606025 magnetization
Broyden mixing:
rms(total) = 0.14297E-02 rms(broyden)= 0.14271E-02
rms(prec ) = 0.23038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0181
6.9101 3.2201 2.5375 1.9993 1.2718 1.1594 1.1594 0.9555 0.9555 1.0154
1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3037.05004595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75103429
PAW double counting = 5887.15888412 -5825.70337121
entropy T*S EENTRO = 0.01411728
eigenvalues EBANDS = -566.43232810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35428246 eV
energy without entropy = -91.36839974 energy(sigma->0) = -91.35898822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5454567E-03 (-0.6920407E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0609439 magnetization
Broyden mixing:
rms(total) = 0.13244E-02 rms(broyden)= 0.13240E-02
rms(prec ) = 0.17476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9967
7.0883 3.3594 2.5462 2.2120 1.5469 1.0386 1.0386 1.1336 1.1336 0.9784
0.9784 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3037.00161260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74737902
PAW double counting = 5886.28677843 -5824.83078035
entropy T*S EENTRO = 0.01412914
eigenvalues EBANDS = -566.47814867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35482791 eV
energy without entropy = -91.36895705 energy(sigma->0) = -91.35953763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2275460E-03 (-0.3884745E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0608247 magnetization
Broyden mixing:
rms(total) = 0.84450E-03 rms(broyden)= 0.84394E-03
rms(prec ) = 0.10731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0203
7.2581 3.9815 2.6138 2.4022 1.7226 1.0055 1.0055 1.1523 1.1523 1.0728
1.0728 0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3036.98104778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74637855
PAW double counting = 5886.18263848 -5824.72675603
entropy T*S EENTRO = 0.01414108
eigenvalues EBANDS = -566.49783687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35505546 eV
energy without entropy = -91.36919654 energy(sigma->0) = -91.35976915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9007475E-04 (-0.9721643E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0606817 magnetization
Broyden mixing:
rms(total) = 0.45179E-03 rms(broyden)= 0.45165E-03
rms(prec ) = 0.59256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0508
7.6312 4.4131 2.7771 2.3798 1.8952 1.0338 1.0338 1.1727 1.1727 0.9529
1.0152 1.0152 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3036.99033050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74718328
PAW double counting = 5886.88522732 -5825.42967988
entropy T*S EENTRO = 0.01414038
eigenvalues EBANDS = -566.48911326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35514553 eV
energy without entropy = -91.36928591 energy(sigma->0) = -91.35985899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3591888E-04 (-0.6185285E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0605716 magnetization
Broyden mixing:
rms(total) = 0.19257E-03 rms(broyden)= 0.19228E-03
rms(prec ) = 0.27220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0557
7.7878 4.6087 2.6499 2.6499 1.9969 1.7583 1.0383 1.0383 1.1634 1.1634
1.0746 1.0746 0.9208 0.9555 0.9555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3036.99918469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74800050
PAW double counting = 5887.24293180 -5825.78758801
entropy T*S EENTRO = 0.01413581
eigenvalues EBANDS = -566.48090398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35518145 eV
energy without entropy = -91.36931726 energy(sigma->0) = -91.35989339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1950847E-04 (-0.3932708E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0606057 magnetization
Broyden mixing:
rms(total) = 0.19837E-03 rms(broyden)= 0.19823E-03
rms(prec ) = 0.25124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0456
7.9452 4.8900 2.8223 2.8223 2.1870 1.8034 1.0410 1.0410 1.1500 1.1500
1.0359 1.0359 0.9092 0.9092 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3036.99076960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74756215
PAW double counting = 5887.05255771 -5825.59713245
entropy T*S EENTRO = 0.01413293
eigenvalues EBANDS = -566.48897883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35520096 eV
energy without entropy = -91.36933389 energy(sigma->0) = -91.35991194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3392539E-05 (-0.7823604E-07)
number of electron 49.9999981 magnetization
augmentation part 2.0606057 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.27227593
-Hartree energ DENC = -3036.99082715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74757121
PAW double counting = 5887.04681680 -5825.59138378
entropy T*S EENTRO = 0.01413400
eigenvalues EBANDS = -566.48894255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35520435 eV
energy without entropy = -91.36933835 energy(sigma->0) = -91.35991569
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6917 2 -79.6674 3 -79.7498 4 -79.7647 5 -93.1480
6 -93.1253 7 -93.2220 8 -93.1110 9 -39.6950 10 -39.6534
11 -39.6799 12 -39.6377 13 -39.7485 14 -39.7579 15 -40.3383
16 -39.6251 17 -39.6064 18 -40.3440
E-fermi : -5.7175 XC(G=0): -2.6019 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3218 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.038 -0.019 0.001 0.048 0.024 -0.001
-16.763 20.570 0.049 0.024 -0.001 -0.062 -0.030 0.002
-0.038 0.049 -10.246 0.013 -0.038 12.656 -0.018 0.051
-0.019 0.024 0.013 -10.253 0.065 -0.018 12.666 -0.087
0.001 -0.001 -0.038 0.065 -10.346 0.051 -0.087 12.790
0.048 -0.062 12.656 -0.018 0.051 -15.552 0.024 -0.068
0.024 -0.030 -0.018 12.666 -0.087 0.024 -15.565 0.117
-0.001 0.002 0.051 -0.087 12.790 -0.068 0.117 -15.732
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.135 0.064 -0.003 0.055 0.026 -0.001
0.577 0.140 0.124 0.062 -0.004 0.025 0.012 -0.001
0.135 0.124 2.263 -0.031 0.076 0.276 -0.019 0.052
0.064 0.062 -0.031 2.298 -0.125 -0.019 0.291 -0.088
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0.026 0.012 -0.019 0.291 -0.088 -0.006 0.043 -0.025
-0.001 -0.001 0.052 -0.088 0.415 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 106.05290 1219.58067 -256.36340 -45.60826 -48.21995 -738.29171
Hartree 807.94158 1674.39306 554.65554 -38.11157 -30.93572 -476.36923
E(xc) -204.52537 -203.94464 -204.67282 0.02253 -0.11993 -0.67211
Local -1493.46917 -3453.39658 -885.30053 85.04885 75.16311 1188.71301
n-local 15.20531 14.35514 15.00505 -0.33032 0.42156 0.95435
augment 7.62521 6.98416 7.91406 0.01841 0.06207 0.79990
Kinetic 750.75746 731.37782 757.77762 -1.04748 4.08467 24.71697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8790145 -3.1173164 -3.4514355 -0.0078324 0.4558054 -0.1488240
in kB -4.6126917 -4.9944937 -5.5298117 -0.0125489 0.7302810 -0.2384424
external PRESSURE = -5.0456657 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.341E+02 0.183E+03 0.578E+02 0.345E+02 -.199E+03 -.656E+02 -.603E+00 0.156E+02 0.786E+01 0.156E-03 0.788E-04 0.981E-04
-.124E+03 -.436E+02 0.167E+03 0.128E+03 0.449E+02 -.186E+03 -.359E+01 -.147E+01 0.190E+02 0.179E-03 0.250E-03 -.491E-03
0.794E+02 0.572E+02 -.191E+03 -.765E+02 -.627E+02 0.211E+03 -.295E+01 0.562E+01 -.196E+02 -.139E-03 0.292E-04 0.535E-03
0.906E+02 -.155E+03 0.143E+02 -.103E+03 0.164E+03 -.219E+02 0.123E+02 -.922E+01 0.790E+01 -.442E-04 0.269E-03 0.513E-04
0.112E+03 0.141E+03 -.184E+02 -.115E+03 -.143E+03 0.183E+02 0.277E+01 0.214E+01 0.287E-01 -.761E-03 0.210E-03 0.728E-03
-.168E+03 0.786E+02 0.402E+02 0.171E+03 -.799E+02 -.400E+02 -.312E+01 0.147E+01 -.217E+00 0.610E-03 0.864E-03 -.410E-03
0.106E+03 -.916E+02 -.130E+03 -.108E+03 0.932E+02 0.132E+03 0.200E+01 -.162E+01 -.252E+01 0.146E-03 -.173E-03 -.229E-04
-.772E+02 -.155E+03 0.588E+02 0.788E+02 0.158E+03 -.593E+02 -.139E+01 -.282E+01 0.335E+00 -.161E-04 -.338E-03 -.803E-04
0.879E+01 0.411E+02 -.306E+02 -.873E+01 -.437E+02 0.325E+02 -.511E-01 0.258E+01 -.192E+01 -.536E-04 -.512E-04 0.587E-04
0.455E+02 0.156E+02 0.266E+02 -.479E+02 -.156E+02 -.286E+02 0.245E+01 0.626E-01 0.201E+01 -.683E-04 -.289E-05 0.251E-04
-.294E+02 0.261E+02 0.393E+02 0.306E+02 -.276E+02 -.419E+02 -.117E+01 0.151E+01 0.260E+01 0.520E-04 0.108E-04 -.683E-04
-.455E+02 0.813E+01 -.283E+02 0.475E+02 -.804E+01 0.306E+02 -.208E+01 -.783E-01 -.234E+01 0.611E-04 0.414E-04 0.203E-04
0.509E+02 -.162E+02 -.843E+01 -.540E+02 0.168E+02 0.812E+01 0.312E+01 -.605E+00 0.326E+00 0.483E-05 -.764E-05 0.379E-04
-.583E+01 -.240E+02 -.485E+02 0.704E+01 0.252E+02 0.512E+02 -.121E+01 -.121E+01 -.270E+01 0.596E-05 0.103E-04 0.265E-04
0.173E+01 -.129E+02 0.235E+02 -.273E-01 0.156E+02 -.266E+02 -.187E+01 -.295E+01 0.340E+01 0.149E-04 -.358E-04 0.425E-04
0.268E+01 -.325E+02 0.423E+02 -.343E+01 0.341E+02 -.448E+02 0.781E+00 -.172E+01 0.258E+01 0.234E-04 0.906E-05 -.197E-04
-.394E+02 -.326E+02 -.186E+02 0.415E+02 0.340E+02 0.203E+02 -.220E+01 -.141E+01 -.171E+01 -.301E-04 -.558E-05 -.117E-04
0.199E+02 0.339E+01 -.789E+01 -.216E+02 -.611E+01 0.110E+02 0.188E+01 0.298E+01 -.338E+01 0.504E-04 0.179E-04 0.201E-05
-----------------------------------------------------------------------------------------------
-.513E+01 -.889E+01 -.117E+02 0.107E-12 0.542E-13 -.533E-14 0.511E+01 0.888E+01 0.117E+02 0.190E-03 0.118E-02 0.523E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72080 2.17238 4.93908 -0.162178 -0.095390 0.101267
5.66856 4.52664 4.00345 0.044161 -0.139563 0.035801
3.23758 3.49477 6.77994 -0.011700 0.177242 0.057901
3.74207 5.78951 5.42007 -0.299603 -0.110120 0.319906
3.33787 2.15663 5.83099 0.087359 -0.077885 -0.121004
6.05381 2.98558 4.44657 0.037361 0.147005 -0.078422
2.98933 5.12365 6.72979 0.106225 -0.017696 -0.174910
5.09442 5.97767 4.51925 0.230604 0.117567 -0.159851
3.36058 0.96736 6.71967 0.008586 0.025101 0.008802
2.18470 2.13031 4.88950 -0.013027 -0.020935 -0.004571
6.59491 2.29126 3.25196 0.002369 0.010133 -0.003496
7.04294 3.02718 5.56283 -0.007644 0.011562 -0.013763
1.53771 5.40510 6.58166 -0.010161 0.006125 0.010413
3.55049 5.68907 7.98531 0.002200 0.011413 -0.014507
3.20009 9.01301 4.23099 -0.163844 -0.228374 0.278015
4.73401 6.77663 3.31646 0.032628 -0.065752 0.059915
6.14444 6.64980 5.34156 -0.031864 -0.013606 -0.015177
2.90657 8.54863 4.76150 0.148529 0.263174 -0.286318
-----------------------------------------------------------------------------------
total drift: -0.017366 -0.009908 0.016269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3552043540 eV
energy without entropy= -91.3693383541 energy(sigma->0) = -91.35991569
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.236 2.971 0.005 4.212
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.673 0.955 0.305 1.933
6 0.671 0.956 0.306 1.934
7 0.673 0.951 0.301 1.925
8 0.672 0.958 0.309 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.421
User time (sec): 158.629
System time (sec): 0.792
Elapsed time (sec): 159.621
Maximum memory used (kb): 887164.
Average memory used (kb): N/A
Minor page faults: 163046
Major page faults: 0
Voluntary context switches: 3693