./iterations/neb0_image03_iter124_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 02:15:47
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 0.466 0.241 0.486- 5 1.64 6 1.64
2 0.527 0.482 0.385- 6 1.64 8 1.65
3 0.321 0.361 0.681- 5 1.64 7 1.64
4 0.321 0.609 0.591- 18 0.97 7 1.65
5 0.329 0.236 0.576- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.339 0.434- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.270 0.513 0.715- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.539 0.647 0.380- 16 1.49 17 1.50 15 1.50 2 1.65
9 0.331 0.110 0.655- 5 1.49
10 0.211 0.240 0.485- 5 1.49
11 0.650 0.270 0.318- 6 1.49
12 0.683 0.361 0.546- 6 1.49
13 0.121 0.515 0.723- 7 1.49
14 0.332 0.554 0.844- 7 1.49
15 0.406 0.710 0.352- 8 1.50
16 0.631 0.682 0.267- 8 1.49
17 0.595 0.701 0.507- 8 1.50
18 0.291 0.702 0.588- 4 0.97
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)
0.465978580 0.240762900 0.486201040
0.526648100 0.482437030 0.384513850
0.321402060 0.361176010 0.680649670
0.321295150 0.609126440 0.590758940
0.328657350 0.235603050 0.575547170
0.587030840 0.338669580 0.433779530
0.269668710 0.513057010 0.714865070
0.538994630 0.646993220 0.379566550
0.330749470 0.110025550 0.655094700
0.210743230 0.239566940 0.484602610
0.650327130 0.270224930 0.318085940
0.683018370 0.361214700 0.545730650
0.120830110 0.515247100 0.723123930
0.331765390 0.553618410 0.844009840
0.405757200 0.710035040 0.352445780
0.630684120 0.682275990 0.266911600
0.595489070 0.700903760 0.507214000
0.291046630 0.701580330 0.587957050
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)
0.46597858 0.24076290 0.48620104
0.52664810 0.48243703 0.38451385
0.32140206 0.36117601 0.68064967
0.32129515 0.60912644 0.59075894
0.32865735 0.23560305 0.57554717
0.58703084 0.33866958 0.43377953
0.26966871 0.51305701 0.71486507
0.53899463 0.64699322 0.37956655
0.33074947 0.11002555 0.65509470
0.21074323 0.23956694 0.48460261
0.65032713 0.27022493 0.31808594
0.68301837 0.36121470 0.54573065
0.12083011 0.51524710 0.72312393
0.33176539 0.55361841 0.84400984
0.40575720 0.71003504 0.35244578
0.63068412 0.68227599 0.26691160
0.59548907 0.70090376 0.50721400
0.29104663 0.70158033 0.58795705
position of ions in cartesian coordinates (Angst):
4.65978580 2.40762900 4.86201040
5.26648100 4.82437030 3.84513850
3.21402060 3.61176010 6.80649670
3.21295150 6.09126440 5.90758940
3.28657350 2.35603050 5.75547170
5.87030840 3.38669580 4.33779530
2.69668710 5.13057010 7.14865070
5.38994630 6.46993220 3.79566550
3.30749470 1.10025550 6.55094700
2.10743230 2.39566940 4.84602610
6.50327130 2.70224930 3.18085940
6.83018370 3.61214700 5.45730650
1.20830110 5.15247100 7.23123930
3.31765390 5.53618410 8.44009840
4.05757200 7.10035040 3.52445780
6.30684120 6.82275990 2.66911600
5.95489070 7.00903760 5.07214000
2.91046630 7.01580330 5.87957050
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4063 (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 : 632
total energy-change (2. order) : 0.3666470E+03 (-0.1431905E+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 = 953.88000886
-Hartree energ DENC = -2747.93327931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93507944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00350831
eigenvalues EBANDS = -271.96317435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.64696094 eV
energy without entropy = 366.64345262 energy(sigma->0) = 366.64579150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3643974E+03 (-0.3532107E+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 = 953.88000886
-Hartree energ DENC = -2747.93327931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93507944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -636.35847798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.24959847 eV
energy without entropy = 2.24814900 energy(sigma->0) = 2.24911531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9799899E+02 (-0.9769289E+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 = 953.88000886
-Hartree energ DENC = -2747.93327931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93507944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02644342
eigenvalues EBANDS = -734.38246633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74939593 eV
energy without entropy = -95.77583935 energy(sigma->0) = -95.75821041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4430335E+01 (-0.4420554E+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 = 953.88000886
-Hartree energ DENC = -2747.93327931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93507944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03119223
eigenvalues EBANDS = -738.81755040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17973120 eV
energy without entropy = -100.21092342 energy(sigma->0) = -100.19012861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8819167E-01 (-0.8815712E-01)
number of electron 50.0000139 magnetization
augmentation part 2.6720441 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2747.93327931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93507944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03081138
eigenvalues EBANDS = -738.90536122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26792287 eV
energy without entropy = -100.29873425 energy(sigma->0) = -100.27819333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8584015E+01 (-0.3068212E+01)
number of electron 50.0000119 magnetization
augmentation part 2.1124150 magnetization
Broyden mixing:
rms(total) = 0.11622E+01 rms(broyden)= 0.11618E+01
rms(prec ) = 0.12987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
1.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2851.09976265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63730093
PAW double counting = 3107.21969963 -3045.63227806
entropy T*S EENTRO = 0.02621075
eigenvalues EBANDS = -632.35023881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68390814 eV
energy without entropy = -91.71011890 energy(sigma->0) = -91.69264506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8431622E+00 (-0.1822702E+00)
number of electron 50.0000118 magnetization
augmentation part 2.0258048 magnetization
Broyden mixing:
rms(total) = 0.48209E+00 rms(broyden)= 0.48202E+00
rms(prec ) = 0.59162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
1.1393 1.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2878.09658923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74776376
PAW double counting = 4731.33506319 -4669.86552069
entropy T*S EENTRO = 0.02644129
eigenvalues EBANDS = -606.50306434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84074597 eV
energy without entropy = -90.86718726 energy(sigma->0) = -90.84955973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4015576E+00 (-0.5631984E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0484119 magnetization
Broyden mixing:
rms(total) = 0.16648E+00 rms(broyden)= 0.16646E+00
rms(prec ) = 0.23287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
2.1866 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2893.67410513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00094784
PAW double counting = 5451.21460429 -5389.75125819
entropy T*S EENTRO = 0.02605087
eigenvalues EBANDS = -591.77058809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43918836 eV
energy without entropy = -90.46523923 energy(sigma->0) = -90.44787198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9506656E-01 (-0.1300018E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0521466 magnetization
Broyden mixing:
rms(total) = 0.45262E-01 rms(broyden)= 0.45233E-01
rms(prec ) = 0.93217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
2.3021 1.1602 1.1602 1.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2909.62760367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00153243
PAW double counting = 5750.30596528 -5688.89559699
entropy T*S EENTRO = 0.02508220
eigenvalues EBANDS = -576.66866111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34412180 eV
energy without entropy = -90.36920400 energy(sigma->0) = -90.35248253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8163752E-02 (-0.3622840E-02)
number of electron 50.0000118 magnetization
augmentation part 2.0441319 magnetization
Broyden mixing:
rms(total) = 0.32977E-01 rms(broyden)= 0.32963E-01
rms(prec ) = 0.64715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
2.1619 1.8764 0.8851 1.0956 1.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2916.37804285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28958301
PAW double counting = 5779.91070248 -5718.51268559
entropy T*S EENTRO = 0.02559668
eigenvalues EBANDS = -570.18627183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33595805 eV
energy without entropy = -90.36155473 energy(sigma->0) = -90.34449028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2790362E-02 (-0.8122606E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0456095 magnetization
Broyden mixing:
rms(total) = 0.15799E-01 rms(broyden)= 0.15782E-01
rms(prec ) = 0.40619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.5550 2.3618 1.0739 1.0739 0.9008 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2919.55925093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33394941
PAW double counting = 5745.66250596 -5684.23642526
entropy T*S EENTRO = 0.02618489
eigenvalues EBANDS = -567.08087254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33874841 eV
energy without entropy = -90.36493330 energy(sigma->0) = -90.34747671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1754803E-02 (-0.2840737E-03)
number of electron 50.0000118 magnetization
augmentation part 2.0452082 magnetization
Broyden mixing:
rms(total) = 0.11163E-01 rms(broyden)= 0.11159E-01
rms(prec ) = 0.25614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.7764 2.6379 1.1935 1.1935 1.0183 0.9532 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2922.78714208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42719506
PAW double counting = 5740.57607068 -5679.14006294
entropy T*S EENTRO = 0.02600188
eigenvalues EBANDS = -563.95772585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34050321 eV
energy without entropy = -90.36650509 energy(sigma->0) = -90.34917050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.4708540E-02 (-0.3044853E-03)
number of electron 50.0000118 magnetization
augmentation part 2.0464379 magnetization
Broyden mixing:
rms(total) = 0.85991E-02 rms(broyden)= 0.85931E-02
rms(prec ) = 0.15776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
3.4865 2.5386 2.2174 1.1296 1.1296 0.9290 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2924.48277860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43023001
PAW double counting = 5723.33084899 -5661.88115645
entropy T*S EENTRO = 0.02591846
eigenvalues EBANDS = -562.28343422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34521175 eV
energy without entropy = -90.37113021 energy(sigma->0) = -90.35385124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4111163E-02 (-0.1061175E-03)
number of electron 50.0000118 magnetization
augmentation part 2.0445674 magnetization
Broyden mixing:
rms(total) = 0.39760E-02 rms(broyden)= 0.39736E-02
rms(prec ) = 0.78795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
4.5738 2.5946 2.2577 1.1126 1.1126 1.0973 0.9380 0.9311 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2925.90520610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46611594
PAW double counting = 5729.80498272 -5668.35819663
entropy T*S EENTRO = 0.02593854
eigenvalues EBANDS = -560.89811744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34932292 eV
energy without entropy = -90.37526146 energy(sigma->0) = -90.35796910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2067152E-02 (-0.2975398E-04)
number of electron 50.0000118 magnetization
augmentation part 2.0448574 magnetization
Broyden mixing:
rms(total) = 0.23360E-02 rms(broyden)= 0.23345E-02
rms(prec ) = 0.49070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7714
5.2811 2.6609 2.3374 1.2194 1.2194 0.9419 1.0915 1.0915 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2926.07098610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45649145
PAW double counting = 5725.39635876 -5663.94791455
entropy T*S EENTRO = 0.02596217
eigenvalues EBANDS = -560.72646185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35139007 eV
energy without entropy = -90.37735223 energy(sigma->0) = -90.36004412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1767609E-02 (-0.1434237E-04)
number of electron 50.0000118 magnetization
augmentation part 2.0451529 magnetization
Broyden mixing:
rms(total) = 0.13427E-02 rms(broyden)= 0.13423E-02
rms(prec ) = 0.27804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9047
6.1345 2.9207 2.4113 2.1565 0.9421 0.9421 1.1120 1.1120 0.9284 1.1459
1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2926.13178571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45071411
PAW double counting = 5725.21784015 -5663.76955577
entropy T*S EENTRO = 0.02595860
eigenvalues EBANDS = -560.66148911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35315768 eV
energy without entropy = -90.37911628 energy(sigma->0) = -90.36181054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1106993E-02 (-0.1190720E-04)
number of electron 50.0000118 magnetization
augmentation part 2.0451446 magnetization
Broyden mixing:
rms(total) = 0.66133E-03 rms(broyden)= 0.66117E-03
rms(prec ) = 0.11500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0057
7.0341 3.6170 2.4722 2.3722 0.9409 0.9409 1.2470 1.2470 1.1213 1.1213
1.0325 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2926.15966807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44699660
PAW double counting = 5725.88589877 -5664.43797496
entropy T*S EENTRO = 0.02596976
eigenvalues EBANDS = -560.63064682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35426467 eV
energy without entropy = -90.38023443 energy(sigma->0) = -90.36292126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2595929E-03 (-0.2310966E-05)
number of electron 50.0000118 magnetization
augmentation part 2.0451233 magnetization
Broyden mixing:
rms(total) = 0.45191E-03 rms(broyden)= 0.45167E-03
rms(prec ) = 0.70585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0074
7.2383 3.8530 2.5013 2.1484 1.7125 0.9385 0.9385 1.3015 1.3015 1.1460
1.1460 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2926.13927911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44579383
PAW double counting = 5726.45827402 -5665.01006480
entropy T*S EENTRO = 0.02596217
eigenvalues EBANDS = -560.65037044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35452426 eV
energy without entropy = -90.38048643 energy(sigma->0) = -90.36317832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1191617E-03 (-0.1078501E-05)
number of electron 50.0000118 magnetization
augmentation part 2.0451243 magnetization
Broyden mixing:
rms(total) = 0.26332E-03 rms(broyden)= 0.26325E-03
rms(prec ) = 0.39570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0532
7.6261 4.4066 2.6544 2.3757 2.1212 0.9402 0.9402 1.1158 1.1158 1.1701
1.1701 1.1755 0.9368 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2926.12919029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44624682
PAW double counting = 5726.79170454 -5665.34334030
entropy T*S EENTRO = 0.02595849
eigenvalues EBANDS = -560.66118273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35464342 eV
energy without entropy = -90.38060191 energy(sigma->0) = -90.36329625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4336756E-04 (-0.7279618E-06)
number of electron 50.0000118 magnetization
augmentation part 2.0451182 magnetization
Broyden mixing:
rms(total) = 0.28886E-03 rms(broyden)= 0.28872E-03
rms(prec ) = 0.38041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0138
7.6917 4.5300 2.7331 2.4071 2.1504 1.2073 1.2073 0.9375 0.9375 1.1004
1.1004 1.1425 1.1425 0.9083 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2926.13233174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44652381
PAW double counting = 5726.68184354 -5665.23352574
entropy T*S EENTRO = 0.02596331
eigenvalues EBANDS = -560.65832003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35468679 eV
energy without entropy = -90.38065011 energy(sigma->0) = -90.36334123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1065375E-04 (-0.2239249E-06)
number of electron 50.0000118 magnetization
augmentation part 2.0450800 magnetization
Broyden mixing:
rms(total) = 0.17146E-03 rms(broyden)= 0.17138E-03
rms(prec ) = 0.22438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0113
7.7398 4.8003 2.8349 2.4843 2.1703 1.2643 1.2643 1.2621 1.2621 0.9398
0.9398 1.1393 1.1393 1.0598 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2926.13771663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44674667
PAW double counting = 5726.69839280 -5665.25022593
entropy T*S EENTRO = 0.02596459
eigenvalues EBANDS = -560.65301900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35469745 eV
energy without entropy = -90.38066204 energy(sigma->0) = -90.36335231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.7577086E-05 (-0.1872246E-06)
number of electron 50.0000118 magnetization
augmentation part 2.0450800 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.88000886
-Hartree energ DENC = -2926.13605031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44659457
PAW double counting = 5726.49951285 -5665.05137602
entropy T*S EENTRO = 0.02596344
eigenvalues EBANDS = -560.65450962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35470502 eV
energy without entropy = -90.38066846 energy(sigma->0) = -90.36335950
--------------------------------------------------------------------------------------------------------
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 -79.6557 2 -79.5328 3 -79.6767 4 -79.6993 5 -93.1141
6 -93.0339 7 -92.9989 8 -92.5968 9 -39.6953 10 -39.6637
11 -39.5957 12 -39.5959 13 -39.5082 14 -39.5089 15 -39.5148
16 -39.4121 17 -39.5243 18 -44.0523
E-fermi : -5.7113 XC(G=0): -2.6460 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2833 2.00000
2 -23.9814 2.00000
3 -23.6134 2.00000
4 -23.2965 2.00000
5 -14.0485 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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--------------------------------------------------------------------------------------------------------
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
13.674 -16.754 -0.044 -0.018 0.009 0.055 0.023 -0.011
-16.754 20.558 0.056 0.023 -0.011 -0.070 -0.029 0.014
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0.009 -0.011 -0.043 0.064 -10.329 0.057 -0.085 12.767
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total augmentation occupancy for first ion, spin component: 1
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-0.012 -0.005 0.058 -0.088 0.399 0.017 -0.025 0.073
------------------------ 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 -92.64111 1114.48070 -67.96166 -44.02572 -102.24161 -660.80394
Hartree 693.91127 1491.55506 740.66074 -27.34628 -60.95262 -473.93126
E(xc) -204.41019 -203.31443 -204.46836 -0.08088 -0.10911 -0.40246
Local -1193.50238 -3143.53093 -1268.64329 64.76601 158.72427 1121.06526
n-local 16.04909 16.52667 16.40302 -0.37174 -0.12642 0.25058
augment 8.06781 5.63165 8.15098 0.46478 0.21593 0.50262
Kinetic 762.01769 707.92361 765.66281 6.83972 4.20844 12.79225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9747695 -3.1946292 -2.6627019 0.2458934 -0.2811108 -0.5269597
in kB -4.7661083 -5.1183625 -4.2661206 0.3939649 -0.4503893 -0.8442829
external PRESSURE = -4.7168638 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
-----------------------------------------------------------------------------------------------
-.456E+02 0.186E+03 0.590E+02 0.491E+02 -.204E+03 -.664E+02 -.352E+01 0.179E+02 0.742E+01 0.317E-03 -.530E-03 -.103E-03
-.328E+02 -.401E+02 0.134E+03 0.184E+02 0.366E+02 -.143E+03 0.144E+02 0.360E+01 0.890E+01 -.607E-04 0.671E-04 -.160E-03
0.413E+02 0.716E+02 -.163E+03 -.324E+02 -.769E+02 0.177E+03 -.897E+01 0.544E+01 -.142E+02 0.799E-04 -.203E-03 0.231E-03
0.341E+02 -.135E+03 0.266E+02 -.122E+02 0.115E+03 -.494E+02 -.219E+02 0.195E+02 0.228E+02 0.433E-03 0.218E-03 -.238E-03
0.109E+03 0.143E+03 -.436E+01 -.112E+03 -.145E+03 0.403E+01 0.255E+01 0.217E+01 0.349E+00 -.276E-03 0.996E-04 0.447E-03
-.166E+03 0.618E+02 0.359E+02 0.170E+03 -.622E+02 -.360E+02 -.359E+01 0.397E+00 0.673E-01 0.207E-03 0.482E-03 -.314E-03
0.992E+02 -.593E+02 -.147E+03 -.101E+03 0.612E+02 0.149E+03 0.199E+01 -.205E+01 -.215E+01 0.247E-03 -.236E-03 -.259E-03
-.465E+02 -.145E+03 0.538E+02 0.477E+02 0.149E+03 -.544E+02 -.129E+01 -.380E+01 0.587E+00 -.388E-04 -.326E-03 0.477E-04
0.842E+01 0.438E+02 -.251E+02 -.835E+01 -.465E+02 0.268E+02 -.515E-01 0.267E+01 -.171E+01 -.147E-04 -.717E-04 0.143E-05
0.452E+02 0.155E+02 0.270E+02 -.476E+02 -.154E+02 -.290E+02 0.249E+01 -.861E-01 0.193E+01 -.579E-04 -.357E-04 0.672E-06
-.316E+02 0.250E+02 0.373E+02 0.330E+02 -.265E+02 -.398E+02 -.135E+01 0.147E+01 0.250E+01 0.564E-04 -.768E-04 -.225E-04
-.453E+02 0.175E+01 -.282E+02 0.474E+02 -.129E+01 0.305E+02 -.201E+01 -.472E+00 -.236E+01 0.642E-04 -.278E-04 0.182E-05
0.497E+02 -.660E+01 -.158E+02 -.528E+02 0.664E+01 0.160E+02 0.313E+01 -.325E-01 -.170E+00 -.420E-04 -.261E-04 0.109E-05
-.792E+01 -.172E+02 -.473E+02 0.924E+01 0.180E+02 0.501E+02 -.133E+01 -.853E+00 -.275E+01 0.277E-04 0.135E-04 0.231E-04
0.250E+02 -.305E+02 0.236E+02 -.276E+02 0.317E+02 -.241E+02 0.273E+01 -.128E+01 0.557E+00 0.410E-04 0.579E-04 0.364E-04
-.271E+02 -.210E+02 0.327E+02 0.290E+02 0.218E+02 -.350E+02 -.187E+01 -.724E+00 0.232E+01 0.781E-05 0.638E-04 -.612E-05
-.275E+02 -.292E+02 -.233E+02 0.286E+02 0.303E+02 0.259E+02 -.114E+01 -.110E+01 -.263E+01 -.390E-04 0.538E-04 -.241E-04
0.362E+02 -.100E+03 0.202E+01 -.386E+02 0.108E+03 -.249E+01 0.241E+01 -.783E+01 0.461E+00 0.108E-03 -.132E-03 -.432E-05
-----------------------------------------------------------------------------------------------
0.174E+02 -.349E+02 -.219E+02 0.142E-13 0.142E-13 0.933E-14 -.173E+02 0.349E+02 0.219E+02 0.106E-02 -.609E-03 -.342E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65979 2.40763 4.86201 -0.012592 -0.017297 -0.000237
5.26648 4.82437 3.84514 -0.001453 0.066618 -0.050639
3.21402 3.61176 6.80650 0.002670 0.079429 0.061347
3.21295 6.09126 5.90759 -0.011569 0.272473 -0.067626
3.28657 2.35603 5.75547 -0.030710 0.008029 0.019987
5.87031 3.38670 4.33780 -0.018636 0.043751 -0.021018
2.69669 5.13057 7.14865 -0.077668 -0.159699 0.157499
5.38995 6.46993 3.79567 -0.069343 0.063450 -0.030154
3.30749 1.10026 6.55095 0.017033 -0.019181 -0.000365
2.10743 2.39567 4.84603 -0.002602 -0.001106 -0.033041
6.50327 2.70225 3.18086 0.026373 -0.011925 0.012418
6.83018 3.61215 5.45731 0.021561 -0.012200 -0.010355
1.20830 5.15247 7.23124 -0.017338 0.004520 0.025214
3.31765 5.53618 8.44010 -0.018147 -0.027727 -0.007233
4.05757 7.10035 3.52446 0.144615 -0.123152 -0.004993
6.30684 6.82276 2.66912 0.024865 0.020148 0.017584
5.95489 7.00904 5.07214 -0.007618 -0.033656 -0.059754
2.91047 7.01580 5.87957 0.030559 -0.152476 -0.008634
-----------------------------------------------------------------------------------
total drift: 0.021738 -0.000746 -0.015215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3547050226 eV
energy without entropy= -90.3806684630 energy(sigma->0) = -90.36335950
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.233 2.976 0.005 4.214
3 1.234 2.980 0.005 4.218
4 1.244 2.951 0.010 4.205
5 0.671 0.959 0.310 1.940
6 0.671 0.959 0.310 1.940
7 0.674 0.963 0.302 1.939
8 0.685 0.969 0.202 1.856
9 0.153 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 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.044
User time (sec): 157.232
System time (sec): 0.812
Elapsed time (sec): 158.132
Maximum memory used (kb): 888192.
Average memory used (kb): N/A
Minor page faults: 168562
Major page faults: 0
Voluntary context switches: 2095