iterations/neb0_image09_iter253_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 08:18:54
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 0.214 0.495- 6 1.64 5 1.64
2 0.570 0.450 0.407- 6 1.64 8 1.64
3 0.323 0.350 0.675- 7 1.64 5 1.65
4 0.375 0.580 0.542- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.295 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.512 0.597 0.453- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.098 0.672- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.294 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.917 0.435- 18 0.75
16 0.475 0.673 0.330- 8 1.49
17 0.615 0.667 0.534- 8 1.49
18 0.278 0.859 0.465- 15 0.75
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)
0.472469810 0.214152930 0.494582160
0.570436340 0.450425940 0.406807660
0.322794420 0.350248280 0.674661400
0.375043080 0.580248640 0.541896970
0.333309510 0.214823500 0.581620630
0.606695860 0.295121020 0.445970780
0.300654680 0.513102000 0.672103340
0.511919020 0.597027060 0.452505900
0.334076600 0.097615630 0.672498090
0.219135330 0.210198120 0.486152030
0.658892430 0.228501800 0.324105600
0.706244750 0.294002190 0.556878410
0.155911080 0.544493780 0.659482830
0.359157740 0.566995250 0.797805210
0.314658830 0.916790820 0.434630860
0.475401390 0.672551730 0.329916730
0.615158890 0.667305500 0.533963570
0.278126380 0.858913740 0.465475450
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)
0.47246981 0.21415293 0.49458216
0.57043634 0.45042594 0.40680766
0.32279442 0.35024828 0.67466140
0.37504308 0.58024864 0.54189697
0.33330951 0.21482350 0.58162063
0.60669586 0.29512102 0.44597078
0.30065468 0.51310200 0.67210334
0.51191902 0.59702706 0.45250590
0.33407660 0.09761563 0.67249809
0.21913533 0.21019812 0.48615203
0.65889243 0.22850180 0.32410560
0.70624475 0.29400219 0.55687841
0.15591108 0.54449378 0.65948283
0.35915774 0.56699525 0.79780521
0.31465883 0.91679082 0.43463086
0.47540139 0.67255173 0.32991673
0.61515889 0.66730550 0.53396357
0.27812638 0.85891374 0.46547545
position of ions in cartesian coordinates (Angst):
4.72469810 2.14152930 4.94582160
5.70436340 4.50425940 4.06807660
3.22794420 3.50248280 6.74661400
3.75043080 5.80248640 5.41896970
3.33309510 2.14823500 5.81620630
6.06695860 2.95121020 4.45970780
3.00654680 5.13102000 6.72103340
5.11919020 5.97027060 4.52505900
3.34076600 0.97615630 6.72498090
2.19135330 2.10198120 4.86152030
6.58892430 2.28501800 3.24105600
7.06244750 2.94002190 5.56878410
1.55911080 5.44493780 6.59482830
3.59157740 5.66995250 7.97805210
3.14658830 9.16790820 4.34630860
4.75401390 6.72551730 3.29916730
6.15158890 6.67305500 5.33963570
2.78126380 8.58913740 4.65475450
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4065 (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) : 0.3742062E+03 (-0.1428213E+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 = 1068.78580472
-Hartree energ DENC = -2859.94968763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05847777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02031587
eigenvalues EBANDS = -267.43354899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.20617973 eV
energy without entropy = 374.18586385 energy(sigma->0) = 374.19940777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708988E+03 (-0.3582643E+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 = 1068.78580472
-Hartree energ DENC = -2859.94968763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05847777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145456
eigenvalues EBANDS = -638.31347665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30739075 eV
energy without entropy = 3.30593619 energy(sigma->0) = 3.30690590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000759E+03 (-0.9974762E+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 = 1068.78580472
-Hartree energ DENC = -2859.94968763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05847777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01426654
eigenvalues EBANDS = -738.40217008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76849069 eV
energy without entropy = -96.78275724 energy(sigma->0) = -96.77324621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4519291E+01 (-0.4508771E+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 = 1068.78580472
-Hartree energ DENC = -2859.94968763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05847777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01759233
eigenvalues EBANDS = -742.92478719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28778201 eV
energy without entropy = -101.30537434 energy(sigma->0) = -101.29364612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8845627E-01 (-0.8841877E-01)
number of electron 49.9999949 magnetization
augmentation part 2.7035189 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22722E+01
rms(prec ) = 0.27767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -2859.94968763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05847777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01725148
eigenvalues EBANDS = -743.01290260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37623828 eV
energy without entropy = -101.39348976 energy(sigma->0) = -101.38198878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8692740E+01 (-0.3101173E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1344907 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11912E+01
rms(prec ) = 0.13239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -2962.11981910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90867007
PAW double counting = 3159.69513786 -3098.09283912
entropy T*S EENTRO = 0.01779090
eigenvalues EBANDS = -637.51339503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68349850 eV
energy without entropy = -92.70128940 energy(sigma->0) = -92.68942880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8715133E+00 (-0.1723192E+00)
number of electron 49.9999955 magnetization
augmentation part 2.0485289 magnetization
Broyden mixing:
rms(total) = 0.47953E+00 rms(broyden)= 0.47947E+00
rms(prec ) = 0.58310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1139 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -2988.56955439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09782158
PAW double counting = 4880.77562819 -4819.30022202
entropy T*S EENTRO = 0.01557801
eigenvalues EBANDS = -612.25219245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81198517 eV
energy without entropy = -91.82756318 energy(sigma->0) = -91.81717784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759527E+00 (-0.5423607E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0671090 magnetization
Broyden mixing:
rms(total) = 0.16264E+00 rms(broyden)= 0.16262E+00
rms(prec ) = 0.22140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1950 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3004.17875641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40435379
PAW double counting = 5652.97795637 -5591.51585713
entropy T*S EENTRO = 0.01417994
eigenvalues EBANDS = -597.55886498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43603250 eV
energy without entropy = -91.45021244 energy(sigma->0) = -91.44075915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8101058E-01 (-0.1326270E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0694953 magnetization
Broyden mixing:
rms(total) = 0.42230E-01 rms(broyden)= 0.42209E-01
rms(prec ) = 0.84891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
2.4296 1.0975 1.0975 1.6774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3019.88177248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40868764
PAW double counting = 5954.93136459 -5893.52215299
entropy T*S EENTRO = 0.01415720
eigenvalues EBANDS = -582.72626180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35502192 eV
energy without entropy = -91.36917912 energy(sigma->0) = -91.35974099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8063963E-02 (-0.4440024E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0587873 magnetization
Broyden mixing:
rms(total) = 0.30112E-01 rms(broyden)= 0.30100E-01
rms(prec ) = 0.52902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
2.4748 2.4748 0.9471 1.1596 1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3029.67242303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79366487
PAW double counting = 5967.14767294 -5905.75376928
entropy T*S EENTRO = 0.01452629
eigenvalues EBANDS = -573.29758566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34695796 eV
energy without entropy = -91.36148425 energy(sigma->0) = -91.35180006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4437739E-02 (-0.1231507E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0659084 magnetization
Broyden mixing:
rms(total) = 0.13482E-01 rms(broyden)= 0.13473E-01
rms(prec ) = 0.29274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
2.7987 1.9310 1.9310 0.9481 1.1599 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3030.88997235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70541956
PAW double counting = 5890.26062309 -5828.82043720
entropy T*S EENTRO = 0.01445932
eigenvalues EBANDS = -572.04244404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35139570 eV
energy without entropy = -91.36585502 energy(sigma->0) = -91.35621547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3142682E-02 (-0.2784809E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0663447 magnetization
Broyden mixing:
rms(total) = 0.10732E-01 rms(broyden)= 0.10732E-01
rms(prec ) = 0.18965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7838
3.6269 2.5409 2.0420 1.1510 1.1510 0.9735 1.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3033.88762757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80333703
PAW double counting = 5905.59546055 -5844.15225446
entropy T*S EENTRO = 0.01443198
eigenvalues EBANDS = -569.14884183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35453838 eV
energy without entropy = -91.36897036 energy(sigma->0) = -91.35934904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3550027E-02 (-0.1495673E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0639904 magnetization
Broyden mixing:
rms(total) = 0.42929E-02 rms(broyden)= 0.42899E-02
rms(prec ) = 0.87105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8576
4.2888 2.5198 2.1891 1.5388 0.9515 1.0461 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3035.53080978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82013728
PAW double counting = 5905.61769697 -5844.17559008
entropy T*S EENTRO = 0.01448214
eigenvalues EBANDS = -567.52496084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35808841 eV
energy without entropy = -91.37257054 energy(sigma->0) = -91.36291579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3550194E-02 (-0.7178941E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0638278 magnetization
Broyden mixing:
rms(total) = 0.33355E-02 rms(broyden)= 0.33331E-02
rms(prec ) = 0.54222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9025
5.4370 2.6551 2.2916 1.5377 0.9233 1.0699 1.0699 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3036.10049901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82265849
PAW double counting = 5910.97453825 -5849.53331000
entropy T*S EENTRO = 0.01451682
eigenvalues EBANDS = -566.96049905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36163860 eV
energy without entropy = -91.37615542 energy(sigma->0) = -91.36647754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1008159E-02 (-0.1167189E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0633776 magnetization
Broyden mixing:
rms(total) = 0.31468E-02 rms(broyden)= 0.31464E-02
rms(prec ) = 0.45896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9677
6.0359 2.7481 2.2403 1.9643 0.9590 0.9590 1.1403 1.1403 1.2450 1.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3036.25966943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82677690
PAW double counting = 5912.18623400 -5850.74637292
entropy T*S EENTRO = 0.01450422
eigenvalues EBANDS = -566.80507544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36264676 eV
energy without entropy = -91.37715098 energy(sigma->0) = -91.36748150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1465017E-02 (-0.3976122E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0644287 magnetization
Broyden mixing:
rms(total) = 0.22152E-02 rms(broyden)= 0.22123E-02
rms(prec ) = 0.30561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0011
6.8309 3.1765 2.5443 1.9745 1.1559 1.1559 0.9550 0.9550 1.1655 1.0494
1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3036.13495237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81412599
PAW double counting = 5906.15926087 -5844.71678550
entropy T*S EENTRO = 0.01447181
eigenvalues EBANDS = -566.92118848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36411178 eV
energy without entropy = -91.37858359 energy(sigma->0) = -91.36893571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2937655E-03 (-0.6613126E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0642894 magnetization
Broyden mixing:
rms(total) = 0.11812E-02 rms(broyden)= 0.11809E-02
rms(prec ) = 0.16016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9681
7.0063 3.3362 2.5501 2.1172 1.5045 1.0523 1.0523 1.1439 1.1439 0.9326
0.9326 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3036.16247816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81526146
PAW double counting = 5907.98076920 -5846.53917904
entropy T*S EENTRO = 0.01448750
eigenvalues EBANDS = -566.89422242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36440554 eV
energy without entropy = -91.37889304 energy(sigma->0) = -91.36923471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2268163E-03 (-0.3952363E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0643098 magnetization
Broyden mixing:
rms(total) = 0.94741E-03 rms(broyden)= 0.94678E-03
rms(prec ) = 0.12129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0213
7.2468 4.0033 2.4869 2.4869 1.7825 1.1584 1.1584 1.0823 1.0823 0.9254
0.9254 0.9689 0.9689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3036.11932540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81299763
PAW double counting = 5906.88605439 -5845.44401807
entropy T*S EENTRO = 0.01449194
eigenvalues EBANDS = -566.93578877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36463236 eV
energy without entropy = -91.37912430 energy(sigma->0) = -91.36946301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1302791E-03 (-0.1386367E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0641609 magnetization
Broyden mixing:
rms(total) = 0.46520E-03 rms(broyden)= 0.46503E-03
rms(prec ) = 0.61808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0347
7.6025 4.3953 2.7296 2.4288 1.9103 1.0207 1.0207 1.1735 1.1735 1.0751
1.0751 0.9450 0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3036.12500998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81379678
PAW double counting = 5907.70421090 -5846.26252737
entropy T*S EENTRO = 0.01449440
eigenvalues EBANDS = -566.93068328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36476264 eV
energy without entropy = -91.37925704 energy(sigma->0) = -91.36959410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3537575E-04 (-0.8036420E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0640111 magnetization
Broyden mixing:
rms(total) = 0.22500E-03 rms(broyden)= 0.22465E-03
rms(prec ) = 0.30919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0076
7.6720 4.5434 2.6187 2.6187 1.9042 1.0225 1.0225 1.2208 1.2208 1.2362
1.1673 1.1673 0.9309 0.9309 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3036.13479953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81465079
PAW double counting = 5907.97815049 -5846.53660715
entropy T*S EENTRO = 0.01449108
eigenvalues EBANDS = -566.92163961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36479801 eV
energy without entropy = -91.37928909 energy(sigma->0) = -91.36962837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1830722E-04 (-0.5171907E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0640555 magnetization
Broyden mixing:
rms(total) = 0.28771E-03 rms(broyden)= 0.28753E-03
rms(prec ) = 0.36564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0153
7.8436 4.7985 2.7495 2.7495 2.0215 1.7397 1.0262 1.0262 1.2161 1.2161
1.1229 1.1229 0.9278 0.9278 0.9248 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3036.12466641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81409110
PAW double counting = 5907.64976157 -5846.20801100
entropy T*S EENTRO = 0.01448809
eigenvalues EBANDS = -566.93143559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36481632 eV
energy without entropy = -91.37930441 energy(sigma->0) = -91.36964568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4669464E-05 (-0.1091143E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0640555 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.78580472
-Hartree energ DENC = -3036.12529999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81412655
PAW double counting = 5907.65018566 -5846.20844311
entropy T*S EENTRO = 0.01448901
eigenvalues EBANDS = -566.93083503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36482099 eV
energy without entropy = -91.37931000 energy(sigma->0) = -91.36965066
--------------------------------------------------------------------------------------------------------
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 -79.7000 2 -79.7192 3 -79.7336 4 -79.7430 5 -93.1396
6 -93.1406 7 -93.1627 8 -93.1559 9 -39.6774 10 -39.6577
11 -39.6879 12 -39.6426 13 -39.6982 14 -39.6971 15 -40.4180
16 -39.6795 17 -39.6637 18 -40.4198
E-fermi : -5.7137 XC(G=0): -2.6026 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3270 2.00000
2 -23.8025 2.00000
3 -23.7993 2.00000
4 -23.2511 2.00000
5 -14.3159 2.00000
6 -13.0965 2.00000
7 -13.0542 2.00000
8 -11.0879 2.00000
9 -10.2698 2.00000
10 -9.6462 2.00000
11 -9.3593 2.00000
12 -9.1934 2.00000
13 -9.1250 2.00000
14 -9.0714 2.00000
15 -8.7983 2.00000
16 -8.5323 2.00000
17 -8.1463 2.00000
18 -7.6655 2.00000
19 -7.6054 2.00000
20 -7.1904 2.00000
21 -6.9967 2.00000
22 -6.8608 2.00000
23 -6.2108 2.00247
24 -6.1689 2.00594
25 -5.8760 1.98567
26 0.1667 0.00000
27 0.3946 0.00000
28 0.5288 0.00000
29 0.5719 0.00000
30 0.7535 0.00000
31 1.2982 0.00000
32 1.4098 0.00000
33 1.4935 0.00000
34 1.5847 0.00000
35 1.7768 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3275 2.00000
2 -23.8029 2.00000
3 -23.7998 2.00000
4 -23.2516 2.00000
5 -14.3161 2.00000
6 -13.0970 2.00000
7 -13.0544 2.00000
8 -11.0885 2.00000
9 -10.2681 2.00000
10 -9.6485 2.00000
11 -9.3589 2.00000
12 -9.1947 2.00000
13 -9.1256 2.00000
14 -9.0718 2.00000
15 -8.7985 2.00000
16 -8.5327 2.00000
17 -8.1470 2.00000
18 -7.6659 2.00000
19 -7.6066 2.00000
20 -7.1917 2.00000
21 -6.9973 2.00000
22 -6.8618 2.00000
23 -6.2080 2.00263
24 -6.1693 2.00589
25 -5.8830 2.00196
26 0.2961 0.00000
27 0.3436 0.00000
28 0.5524 0.00000
29 0.6896 0.00000
30 0.7397 0.00000
31 0.9603 0.00000
32 1.4056 0.00000
33 1.5639 0.00000
34 1.6777 0.00000
35 1.6994 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3274 2.00000
2 -23.8031 2.00000
3 -23.7998 2.00000
4 -23.2515 2.00000
5 -14.3156 2.00000
6 -13.0982 2.00000
7 -13.0546 2.00000
8 -11.0874 2.00000
9 -10.2450 2.00000
10 -9.6242 2.00000
11 -9.4514 2.00000
12 -9.2784 2.00000
13 -9.1632 2.00000
14 -8.9295 2.00000
15 -8.7398 2.00000
16 -8.5330 2.00000
17 -8.1751 2.00000
18 -7.6662 2.00000
19 -7.6058 2.00000
20 -7.1926 2.00000
21 -6.9955 2.00000
22 -6.8738 2.00000
23 -6.2104 2.00250
24 -6.1715 2.00565
25 -5.8732 1.97880
26 0.2621 0.00000
27 0.4333 0.00000
28 0.4902 0.00000
29 0.6609 0.00000
30 0.9361 0.00000
31 1.0638 0.00000
32 1.3051 0.00000
33 1.5336 0.00000
34 1.6072 0.00000
35 1.7222 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3274 2.00000
2 -23.8029 2.00000
3 -23.7998 2.00000
4 -23.2516 2.00000
5 -14.3161 2.00000
6 -13.0968 2.00000
7 -13.0544 2.00000
8 -11.0884 2.00000
9 -10.2698 2.00000
10 -9.6468 2.00000
11 -9.3597 2.00000
12 -9.1939 2.00000
13 -9.1256 2.00000
14 -9.0724 2.00000
15 -8.7988 2.00000
16 -8.5319 2.00000
17 -8.1473 2.00000
18 -7.6661 2.00000
19 -7.6064 2.00000
20 -7.1917 2.00000
21 -6.9960 2.00000
22 -6.8617 2.00000
23 -6.2112 2.00245
24 -6.1708 2.00573
25 -5.8779 1.99038
26 0.2594 0.00000
27 0.4428 0.00000
28 0.5227 0.00000
29 0.6887 0.00000
30 0.7437 0.00000
31 0.8521 0.00000
32 1.3189 0.00000
33 1.5168 0.00000
34 1.6728 0.00000
35 1.7538 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3274 2.00000
2 -23.8029 2.00000
3 -23.7997 2.00000
4 -23.2516 2.00000
5 -14.3156 2.00000
6 -13.0984 2.00000
7 -13.0546 2.00000
8 -11.0873 2.00000
9 -10.2430 2.00000
10 -9.6260 2.00000
11 -9.4509 2.00000
12 -9.2784 2.00000
13 -9.1639 2.00000
14 -8.9294 2.00000
15 -8.7395 2.00000
16 -8.5327 2.00000
17 -8.1753 2.00000
18 -7.6659 2.00000
19 -7.6060 2.00000
20 -7.1929 2.00000
21 -6.9956 2.00000
22 -6.8736 2.00000
23 -6.2074 2.00266
24 -6.1707 2.00573
25 -5.8796 1.99424
26 0.3297 0.00000
27 0.5176 0.00000
28 0.5322 0.00000
29 0.6472 0.00000
30 0.9191 0.00000
31 1.0909 0.00000
32 1.2495 0.00000
33 1.4639 0.00000
34 1.5070 0.00000
35 1.6216 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3274 2.00000
2 -23.8030 2.00000
3 -23.7998 2.00000
4 -23.2515 2.00000
5 -14.3156 2.00000
6 -13.0983 2.00000
7 -13.0545 2.00000
8 -11.0874 2.00000
9 -10.2448 2.00000
10 -9.6243 2.00000
11 -9.4513 2.00000
12 -9.2783 2.00000
13 -9.1638 2.00000
14 -8.9298 2.00000
15 -8.7396 2.00000
16 -8.5320 2.00000
17 -8.1756 2.00000
18 -7.6662 2.00000
19 -7.6060 2.00000
20 -7.1927 2.00000
21 -6.9943 2.00000
22 -6.8735 2.00000
23 -6.2100 2.00252
24 -6.1725 2.00554
25 -5.8745 1.98205
26 0.3602 0.00000
27 0.3865 0.00000
28 0.5584 0.00000
29 0.7159 0.00000
30 0.9325 0.00000
31 1.0361 0.00000
32 1.2682 0.00000
33 1.3629 0.00000
34 1.5346 0.00000
35 1.7200 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3274 2.00000
2 -23.8030 2.00000
3 -23.7996 2.00000
4 -23.2517 2.00000
5 -14.3161 2.00000
6 -13.0970 2.00000
7 -13.0543 2.00000
8 -11.0885 2.00000
9 -10.2678 2.00000
10 -9.6484 2.00000
11 -9.3590 2.00000
12 -9.1947 2.00000
13 -9.1256 2.00000
14 -9.0725 2.00000
15 -8.7984 2.00000
16 -8.5316 2.00000
17 -8.1476 2.00000
18 -7.6659 2.00000
19 -7.6066 2.00000
20 -7.1921 2.00000
21 -6.9962 2.00000
22 -6.8615 2.00000
23 -6.2077 2.00265
24 -6.1703 2.00578
25 -5.8843 2.00477
26 0.2830 0.00000
27 0.4038 0.00000
28 0.5404 0.00000
29 0.7307 0.00000
30 0.8670 0.00000
31 1.0721 0.00000
32 1.1806 0.00000
33 1.4063 0.00000
34 1.6307 0.00000
35 1.7299 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3270 2.00000
2 -23.8026 2.00000
3 -23.7993 2.00000
4 -23.2512 2.00000
5 -14.3155 2.00000
6 -13.0982 2.00000
7 -13.0543 2.00000
8 -11.0868 2.00000
9 -10.2426 2.00000
10 -9.6258 2.00000
11 -9.4504 2.00000
12 -9.2780 2.00000
13 -9.1641 2.00000
14 -8.9292 2.00000
15 -8.7391 2.00000
16 -8.5314 2.00000
17 -8.1755 2.00000
18 -7.6653 2.00000
19 -7.6055 2.00000
20 -7.1925 2.00000
21 -6.9941 2.00000
22 -6.8727 2.00000
23 -6.2065 2.00272
24 -6.1715 2.00565
25 -5.8802 1.99563
26 0.3561 0.00000
27 0.4780 0.00000
28 0.5472 0.00000
29 0.6801 0.00000
30 1.0367 0.00000
31 1.2197 0.00000
32 1.2490 0.00000
33 1.4395 0.00000
34 1.5419 0.00000
35 1.6308 0.00000
--------------------------------------------------------------------------------------------------------
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
13.682 -16.765 -0.039 -0.019 0.002 0.049 0.023 -0.003
-16.765 20.572 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.247 0.012 -0.037 12.658 -0.016 0.049
-0.019 0.024 0.012 -10.253 0.064 -0.016 12.666 -0.086
0.002 -0.003 -0.037 0.064 -10.350 0.049 -0.086 12.795
0.049 -0.062 12.658 -0.016 0.049 -15.555 0.022 -0.066
0.023 -0.030 -0.016 12.666 -0.086 0.022 -15.566 0.116
-0.003 0.004 0.049 -0.086 12.795 -0.066 0.116 -15.739
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.137 0.064 -0.009 0.055 0.026 -0.003
0.577 0.140 0.126 0.060 -0.008 0.025 0.012 -0.002
0.137 0.126 2.261 -0.029 0.073 0.276 -0.018 0.050
0.064 0.060 -0.029 2.297 -0.124 -0.017 0.289 -0.087
-0.009 -0.008 0.073 -0.124 2.473 0.050 -0.088 0.417
0.055 0.025 0.276 -0.017 0.050 0.038 -0.005 0.014
0.026 0.012 -0.018 0.289 -0.088 -0.005 0.042 -0.024
-0.003 -0.002 0.050 -0.087 0.417 0.014 -0.024 0.079
------------------------ 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 131.73034 1240.33797 -303.28461 -38.65644 -36.67812 -730.64220
Hartree 827.78346 1685.24388 523.09999 -33.98023 -23.46573 -472.08123
E(xc) -204.57221 -203.95852 -204.85687 0.05803 -0.07720 -0.65532
Local -1538.09306 -3482.22357 -810.32626 75.00666 57.04912 1177.35594
n-local 14.89352 13.88493 15.33743 -0.48796 0.19189 0.98602
augment 7.63177 6.97558 7.98993 0.01016 0.05467 0.78548
Kinetic 750.20327 729.40304 761.46687 -1.89429 2.93791 23.99166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8898622 -2.8036184 -3.0404639 0.0559128 0.0125353 -0.2596556
in kB -4.6300718 -4.4918938 -4.8713623 0.0895822 0.0200838 -0.4160143
external PRESSURE = -4.6644426 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.183E+03 0.575E+02 0.358E+02 -.199E+03 -.651E+02 -.943E+00 0.159E+02 0.760E+01 0.880E-04 0.409E-03 0.306E-03
-.130E+03 -.447E+02 0.157E+03 0.134E+03 0.464E+02 -.174E+03 -.420E+01 -.164E+01 0.170E+02 0.190E-03 0.238E-03 -.437E-03
0.839E+02 0.566E+02 -.187E+03 -.814E+02 -.622E+02 0.205E+03 -.243E+01 0.559E+01 -.188E+02 -.956E-04 -.606E-04 0.720E-03
0.895E+02 -.159E+03 0.178E+02 -.102E+03 0.168E+03 -.261E+02 0.125E+02 -.989E+01 0.828E+01 -.422E-04 0.291E-03 0.330E-04
0.114E+03 0.138E+03 -.187E+02 -.117E+03 -.141E+03 0.186E+02 0.252E+01 0.245E+01 0.177E+00 -.112E-02 0.480E-03 0.116E-02
-.166E+03 0.809E+02 0.416E+02 0.170E+03 -.823E+02 -.415E+02 -.325E+01 0.131E+01 -.534E-01 0.907E-03 0.119E-02 -.510E-03
0.106E+03 -.915E+02 -.132E+03 -.107E+03 0.932E+02 0.134E+03 0.166E+01 -.168E+01 -.222E+01 0.136E-03 -.497E-03 0.111E-03
-.771E+02 -.154E+03 0.610E+02 0.785E+02 0.157E+03 -.616E+02 -.146E+01 -.305E+01 0.541E+00 0.906E-04 -.414E-03 -.143E-03
0.932E+01 0.408E+02 -.314E+02 -.930E+01 -.433E+02 0.334E+02 -.192E-01 0.255E+01 -.197E+01 -.758E-04 -.491E-04 0.101E-03
0.451E+02 0.154E+02 0.269E+02 -.475E+02 -.155E+02 -.290E+02 0.242E+01 0.111E+00 0.203E+01 -.107E-03 0.786E-05 0.331E-04
-.288E+02 0.255E+02 0.401E+02 0.300E+02 -.269E+02 -.428E+02 -.113E+01 0.145E+01 0.265E+01 0.760E-04 0.182E-04 -.992E-04
-.453E+02 0.949E+01 -.281E+02 0.474E+02 -.951E+01 0.304E+02 -.210E+01 0.335E-01 -.234E+01 0.886E-04 0.601E-04 0.436E-04
0.506E+02 -.169E+02 -.910E+01 -.537E+02 0.176E+02 0.884E+01 0.311E+01 -.679E+00 0.278E+00 -.155E-04 -.169E-04 0.541E-04
-.666E+01 -.234E+02 -.488E+02 0.790E+01 0.246E+02 0.515E+02 -.125E+01 -.115E+01 -.270E+01 0.103E-04 0.831E-06 0.491E-04
-.177E+00 -.131E+02 0.176E+02 0.264E+01 0.169E+02 -.197E+02 -.246E+01 -.387E+01 0.209E+01 0.825E-05 -.506E-04 0.268E-04
0.287E+01 -.317E+02 0.431E+02 -.363E+01 0.333E+02 -.458E+02 0.805E+00 -.164E+01 0.265E+01 0.210E-04 0.131E-04 -.403E-04
-.388E+02 -.331E+02 -.182E+02 0.410E+02 0.346E+02 0.199E+02 -.218E+01 -.149E+01 -.172E+01 -.209E-04 -.461E-05 -.137E-06
0.223E+02 0.845E+01 -.149E+01 -.248E+02 -.124E+02 0.356E+01 0.246E+01 0.391E+01 -.207E+01 0.441E-04 0.352E-05 0.220E-04
-----------------------------------------------------------------------------------------------
-.401E+01 -.821E+01 -.114E+02 -.639E-13 0.604E-13 0.133E-13 0.400E+01 0.820E+01 0.114E+02 0.183E-03 0.162E-02 0.143E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72470 2.14153 4.94582 -0.000445 -0.034548 -0.014300
5.70436 4.50426 4.06808 0.001476 0.054611 -0.007259
3.22794 3.50248 6.74661 -0.010727 -0.031265 -0.012904
3.75043 5.80249 5.41897 -0.009003 -0.001157 0.018053
3.33310 2.14824 5.81621 -0.007229 0.006493 0.018051
6.06696 2.95121 4.45971 -0.002836 -0.014876 0.008456
3.00655 5.13102 6.72103 -0.006444 0.031461 0.000386
5.11919 5.97027 4.52506 0.015663 -0.004270 -0.019010
3.34077 0.97616 6.72498 0.002586 -0.000915 0.028083
2.19135 2.10198 4.86152 -0.015866 0.007304 -0.000590
6.58892 2.28502 3.24106 -0.004452 -0.004081 -0.007517
7.06245 2.94002 5.56878 0.012466 0.017263 -0.002892
1.55911 5.44494 6.59483 -0.013218 -0.011698 0.017091
3.59158 5.66995 7.97805 -0.002816 0.007504 -0.007123
3.14659 9.16791 4.34631 0.005453 0.017631 -0.023550
4.75401 6.72552 3.29917 0.045756 -0.028062 0.016411
6.15159 6.67305 5.33964 -0.002942 -0.002009 -0.017348
2.78126 8.58914 4.65475 -0.007423 -0.009386 0.005960
-----------------------------------------------------------------------------------
total drift: -0.014796 -0.017138 0.026302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3648209897 eV
energy without entropy= -91.3793100001 energy(sigma->0) = -91.36965066
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.218
2 1.235 2.976 0.005 4.216
3 1.237 2.972 0.005 4.214
4 1.236 2.976 0.005 4.216
5 0.673 0.956 0.306 1.935
6 0.671 0.957 0.308 1.936
7 0.673 0.957 0.306 1.936
8 0.672 0.955 0.306 1.933
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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
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): 158.307
User time (sec): 157.431
System time (sec): 0.876
Elapsed time (sec): 158.458
Maximum memory used (kb): 886584.
Average memory used (kb): N/A
Minor page faults: 180010
Major page faults: 0
Voluntary context switches: 2985