iterations/neb0_image07_iter85_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 00:26:30
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 0.471 0.221 0.489- 6 1.64 5 1.65
2 0.554 0.464 0.403- 6 1.63 8 1.64
3 0.328 0.353 0.679- 7 1.65 5 1.65
4 0.369 0.587 0.547- 7 1.65 8 1.66
5 0.331 0.224 0.577- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.600 0.313 0.445- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.299 0.516 0.678- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.454- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.327 0.101 0.661- 5 1.49
10 0.217 0.232 0.482- 5 1.49
11 0.661 0.256 0.322- 6 1.48
12 0.693 0.322 0.560- 6 1.49
13 0.152 0.541 0.669- 7 1.49
14 0.355 0.569 0.805- 7 1.49
15 0.352 0.819 0.426- 18 0.74
16 0.482 0.683 0.326- 8 1.48
17 0.606 0.682 0.537- 8 1.49
18 0.310 0.778 0.471- 15 0.74
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)
0.470633780 0.221069220 0.489067400
0.554292350 0.463870770 0.402906460
0.327607750 0.353473600 0.679385480
0.369447630 0.587156010 0.547418840
0.331399840 0.223692230 0.577229830
0.599571920 0.312796130 0.444631540
0.298810090 0.515854090 0.678153030
0.504100750 0.611152100 0.453642370
0.326645450 0.100931810 0.660851970
0.216522770 0.231572500 0.482169310
0.660574700 0.256418030 0.321737480
0.693164690 0.321855610 0.560445310
0.152179190 0.540594050 0.668733120
0.354943830 0.569335910 0.805147420
0.351817950 0.819363930 0.425747230
0.482423310 0.683080690 0.325816520
0.605755200 0.682221480 0.536657480
0.310194910 0.778079820 0.471317130
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)
0.47063378 0.22106922 0.48906740
0.55429235 0.46387077 0.40290646
0.32760775 0.35347360 0.67938548
0.36944763 0.58715601 0.54741884
0.33139984 0.22369223 0.57722983
0.59957192 0.31279613 0.44463154
0.29881009 0.51585409 0.67815303
0.50410075 0.61115210 0.45364237
0.32664545 0.10093181 0.66085197
0.21652277 0.23157250 0.48216931
0.66057470 0.25641803 0.32173748
0.69316469 0.32185561 0.56044531
0.15217919 0.54059405 0.66873312
0.35494383 0.56933591 0.80514742
0.35181795 0.81936393 0.42574723
0.48242331 0.68308069 0.32581652
0.60575520 0.68222148 0.53665748
0.31019491 0.77807982 0.47131713
position of ions in cartesian coordinates (Angst):
4.70633780 2.21069220 4.89067400
5.54292350 4.63870770 4.02906460
3.27607750 3.53473600 6.79385480
3.69447630 5.87156010 5.47418840
3.31399840 2.23692230 5.77229830
5.99571920 3.12796130 4.44631540
2.98810090 5.15854090 6.78153030
5.04100750 6.11152100 4.53642370
3.26645450 1.00931810 6.60851970
2.16522770 2.31572500 4.82169310
6.60574700 2.56418030 3.21737480
6.93164690 3.21855610 5.60445310
1.52179190 5.40594050 6.68733120
3.54943830 5.69335910 8.05147420
3.51817950 8.19363930 4.25747230
4.82423310 6.83080690 3.25816520
6.05755200 6.82221480 5.36657480
3.10194910 7.78079820 4.71317130
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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) : 0.3768781E+03 (-0.1427725E+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 = 1110.57184415
-Hartree energ DENC = -2901.33085276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33151170
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00264595
eigenvalues EBANDS = -265.41661471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.87806042 eV
energy without entropy = 376.88070637 energy(sigma->0) = 376.87894240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3733868E+03 (-0.3612876E+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 = 1110.57184415
-Hartree energ DENC = -2901.33085276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33151170
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00653997
eigenvalues EBANDS = -638.81260636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49125469 eV
energy without entropy = 3.48471472 energy(sigma->0) = 3.48907470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9994751E+02 (-0.9961973E+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 = 1110.57184415
-Hartree energ DENC = -2901.33085276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33151170
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01527745
eigenvalues EBANDS = -738.76884999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.45625147 eV
energy without entropy = -96.47152892 energy(sigma->0) = -96.46134395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4433338E+01 (-0.4422824E+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 = 1110.57184415
-Hartree energ DENC = -2901.33085276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33151170
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02083280
eigenvalues EBANDS = -743.20774292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.88958904 eV
energy without entropy = -100.91042184 energy(sigma->0) = -100.89653331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8813311E-01 (-0.8809439E-01)
number of electron 50.0000103 magnetization
augmentation part 2.6968880 magnetization
Broyden mixing:
rms(total) = 0.22656E+01 rms(broyden)= 0.22647E+01
rms(prec ) = 0.27683E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -2901.33085276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33151170
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02042126
eigenvalues EBANDS = -743.29546449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97772216 eV
energy without entropy = -100.99814341 energy(sigma->0) = -100.98452924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8613130E+01 (-0.3071812E+01)
number of electron 50.0000088 magnetization
augmentation part 2.1291659 magnetization
Broyden mixing:
rms(total) = 0.11873E+01 rms(broyden)= 0.11870E+01
rms(prec ) = 0.13201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3003.16122760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10366342
PAW double counting = 3149.42889184 -3087.81129023
entropy T*S EENTRO = 0.01994074
eigenvalues EBANDS = -638.15156592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.36459242 eV
energy without entropy = -92.38453316 energy(sigma->0) = -92.37123933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8688281E+00 (-0.1669481E+00)
number of electron 50.0000087 magnetization
augmentation part 2.0423827 magnetization
Broyden mixing:
rms(total) = 0.48166E+00 rms(broyden)= 0.48159E+00
rms(prec ) = 0.58675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1120 1.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3029.78744907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25910570
PAW double counting = 4856.48368657 -4794.98837098
entropy T*S EENTRO = 0.01720651
eigenvalues EBANDS = -612.68693844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49576436 eV
energy without entropy = -91.51297087 energy(sigma->0) = -91.50149986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3830005E+00 (-0.5712599E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0621786 magnetization
Broyden mixing:
rms(total) = 0.16262E+00 rms(broyden)= 0.16260E+00
rms(prec ) = 0.22291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.1810 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3045.67386523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55513100
PAW double counting = 5620.50337906 -5559.01699443
entropy T*S EENTRO = 0.01539679
eigenvalues EBANDS = -597.70280635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11276381 eV
energy without entropy = -91.12816060 energy(sigma->0) = -91.11789608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8426628E-01 (-0.1317358E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0636463 magnetization
Broyden mixing:
rms(total) = 0.42932E-01 rms(broyden)= 0.42911E-01
rms(prec ) = 0.86911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
2.4648 1.0926 1.0926 1.7068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3061.64707500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55111814
PAW double counting = 5915.89156571 -5854.45992313
entropy T*S EENTRO = 0.01522952
eigenvalues EBANDS = -582.58640811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02849754 eV
energy without entropy = -91.04372705 energy(sigma->0) = -91.03357404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9685752E-02 (-0.4697468E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0532938 magnetization
Broyden mixing:
rms(total) = 0.30617E-01 rms(broyden)= 0.30605E-01
rms(prec ) = 0.53495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
2.4643 2.4643 0.9349 1.1398 1.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3071.96747240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95736952
PAW double counting = 5930.92725574 -5869.50958536
entropy T*S EENTRO = 0.01540587
eigenvalues EBANDS = -572.64878049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01881178 eV
energy without entropy = -91.03421765 energy(sigma->0) = -91.02394707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4636061E-02 (-0.1194159E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0600507 magnetization
Broyden mixing:
rms(total) = 0.14068E-01 rms(broyden)= 0.14060E-01
rms(prec ) = 0.29803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
2.7918 2.1591 1.7644 0.9318 1.1404 1.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3073.13188551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85893209
PAW double counting = 5843.84309909 -5782.37922884
entropy T*S EENTRO = 0.01526672
eigenvalues EBANDS = -571.43662674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02344785 eV
energy without entropy = -91.03871457 energy(sigma->0) = -91.02853675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3215425E-02 (-0.3620805E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0621773 magnetization
Broyden mixing:
rms(total) = 0.14669E-01 rms(broyden)= 0.14667E-01
rms(prec ) = 0.22582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7443
3.4329 2.6464 1.8415 1.0130 1.0130 1.1314 1.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3075.92688083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94072225
PAW double counting = 5857.34292735 -5795.87134351
entropy T*S EENTRO = 0.01521724
eigenvalues EBANDS = -568.73430113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02666327 eV
energy without entropy = -91.04188051 energy(sigma->0) = -91.03173568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3658732E-02 (-0.2615163E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0578353 magnetization
Broyden mixing:
rms(total) = 0.53892E-02 rms(broyden)= 0.53820E-02
rms(prec ) = 0.98771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7931
4.2219 2.5296 2.2335 1.1241 1.1241 1.0115 1.0499 1.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3077.63765768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96847218
PAW double counting = 5863.78539544 -5802.31918895
entropy T*S EENTRO = 0.01527463
eigenvalues EBANDS = -567.04961296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03032200 eV
energy without entropy = -91.04559663 energy(sigma->0) = -91.03541355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2586581E-02 (-0.6291165E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0570882 magnetization
Broyden mixing:
rms(total) = 0.57972E-02 rms(broyden)= 0.57963E-02
rms(prec ) = 0.81763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8768
5.2469 2.6367 2.3782 1.5089 1.0907 1.0907 0.9173 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3078.44548281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99062606
PAW double counting = 5874.47358579 -5813.00883512
entropy T*S EENTRO = 0.01526432
eigenvalues EBANDS = -566.26506215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03290858 eV
energy without entropy = -91.04817290 energy(sigma->0) = -91.03799669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2484645E-02 (-0.2717914E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0574916 magnetization
Broyden mixing:
rms(total) = 0.34466E-02 rms(broyden)= 0.34462E-02
rms(prec ) = 0.48207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9856
6.3322 2.7950 2.4573 2.0419 1.1010 1.1010 0.9511 0.9511 1.0624 1.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3078.61247813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98633560
PAW double counting = 5871.09906698 -5809.63513999
entropy T*S EENTRO = 0.01525183
eigenvalues EBANDS = -566.09542486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03539323 eV
energy without entropy = -91.05064506 energy(sigma->0) = -91.04047717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1185639E-02 (-0.3860103E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0592191 magnetization
Broyden mixing:
rms(total) = 0.27084E-02 rms(broyden)= 0.27062E-02
rms(prec ) = 0.35526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0390
6.7501 3.2712 2.5832 2.0320 1.4315 1.1217 1.1217 1.1387 1.1387 0.9202
0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3078.41542910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96892916
PAW double counting = 5863.35058448 -5801.88346414
entropy T*S EENTRO = 0.01523437
eigenvalues EBANDS = -566.27942898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03657887 eV
energy without entropy = -91.05181324 energy(sigma->0) = -91.04165699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5507549E-03 (-0.1100881E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0586463 magnetization
Broyden mixing:
rms(total) = 0.10391E-02 rms(broyden)= 0.10382E-02
rms(prec ) = 0.13446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0314
7.1539 3.5995 2.6249 2.2003 1.7823 1.0995 1.0995 1.1026 1.1026 0.9079
0.9079 0.7956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3078.46648953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97185007
PAW double counting = 5866.47340445 -5805.00738161
entropy T*S EENTRO = 0.01523506
eigenvalues EBANDS = -566.23074340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03712962 eV
energy without entropy = -91.05236468 energy(sigma->0) = -91.04220798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1524193E-03 (-0.2350474E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0585287 magnetization
Broyden mixing:
rms(total) = 0.72675E-03 rms(broyden)= 0.72659E-03
rms(prec ) = 0.94403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0429
7.4104 3.9843 2.5506 2.3579 1.8988 1.1003 1.1003 1.1379 1.1379 1.0195
1.0195 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3078.44174732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97091421
PAW double counting = 5866.86691124 -5805.40077001
entropy T*S EENTRO = 0.01523625
eigenvalues EBANDS = -566.25482176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03728204 eV
energy without entropy = -91.05251830 energy(sigma->0) = -91.04236079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7908259E-04 (-0.1380288E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0584119 magnetization
Broyden mixing:
rms(total) = 0.24163E-03 rms(broyden)= 0.24106E-03
rms(prec ) = 0.36198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0480
7.6466 4.3605 2.6182 2.6182 1.6796 1.6796 1.1302 1.1302 1.1493 1.1493
0.9181 0.9181 0.8371 0.8371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3078.43425629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97088378
PAW double counting = 5867.15840023 -5805.69247607
entropy T*S EENTRO = 0.01524170
eigenvalues EBANDS = -566.26214981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03736112 eV
energy without entropy = -91.05260282 energy(sigma->0) = -91.04244169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3974039E-04 (-0.7516637E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0584717 magnetization
Broyden mixing:
rms(total) = 0.40615E-03 rms(broyden)= 0.40604E-03
rms(prec ) = 0.51336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0150
7.7875 4.6361 2.6520 2.6520 1.8087 1.8087 1.0322 1.0322 1.1061 1.1061
0.9867 0.9867 0.9311 0.9311 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3078.41628891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96988937
PAW double counting = 5867.01160119 -5805.54554193
entropy T*S EENTRO = 0.01523972
eigenvalues EBANDS = -566.27929565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03740087 eV
energy without entropy = -91.05264059 energy(sigma->0) = -91.04248077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9784057E-05 (-0.1183143E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0584717 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.57184415
-Hartree energ DENC = -3078.41958098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97008855
PAW double counting = 5867.21691330 -5805.75087365
entropy T*S EENTRO = 0.01523739
eigenvalues EBANDS = -566.27619060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03741065 eV
energy without entropy = -91.05264804 energy(sigma->0) = -91.04248978
--------------------------------------------------------------------------------------------------------
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 -79.6798 2 -79.6495 3 -79.7118 4 -79.7352 5 -93.1597
6 -93.0667 7 -93.1921 8 -93.1867 9 -39.7020 10 -39.6564
11 -39.6602 12 -39.6195 13 -39.6965 14 -39.7077 15 -40.4370
16 -39.7003 17 -39.7260 18 -40.5272
E-fermi : -5.7333 XC(G=0): -2.5742 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3149 2.00000
2 -23.7903 2.00000
3 -23.7673 2.00000
4 -23.2217 2.00000
5 -14.2720 2.00000
6 -13.0628 2.00000
7 -12.9968 2.00000
8 -11.0378 2.00000
9 -10.4629 2.00000
10 -9.9231 2.00000
11 -9.5746 2.00000
12 -9.2705 2.00000
13 -9.1328 2.00000
14 -8.9370 2.00000
15 -8.5546 2.00000
16 -8.4748 2.00000
17 -8.0248 2.00000
18 -7.6304 2.00000
19 -7.5884 2.00000
20 -7.1358 2.00000
21 -6.9449 2.00000
22 -6.7181 2.00000
23 -6.2139 2.00353
24 -6.1766 2.00747
25 -5.8963 1.98763
26 0.1603 0.00000
27 0.3364 0.00000
28 0.4474 0.00000
29 0.6154 0.00000
30 0.8050 0.00000
31 1.3180 0.00000
32 1.4422 0.00000
33 1.4873 0.00000
34 1.5738 0.00000
35 1.7199 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3153 2.00000
2 -23.7909 2.00000
3 -23.7677 2.00000
4 -23.2223 2.00000
5 -14.2722 2.00000
6 -13.0632 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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--------------------------------------------------------------------------------------------------------
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
13.678 -16.759 -0.044 -0.020 0.004 0.056 0.026 -0.005
-16.759 20.564 0.056 0.026 -0.005 -0.071 -0.033 0.007
-0.044 0.056 -10.251 0.012 -0.038 12.662 -0.016 0.051
-0.020 0.026 0.012 -10.250 0.062 -0.016 12.662 -0.083
0.004 -0.005 -0.038 0.062 -10.342 0.051 -0.083 12.784
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0.026 -0.033 -0.016 12.662 -0.083 0.021 -15.561 0.111
-0.005 0.007 0.051 -0.083 12.784 -0.069 0.111 -15.725
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.156 0.070 -0.014 0.063 0.028 -0.006
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0.156 0.145 2.269 -0.029 0.078 0.283 -0.017 0.053
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-0.006 -0.003 0.053 -0.084 0.408 0.015 -0.023 0.076
------------------------ 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 60.25157 1252.80657 -202.48841 -57.98752 -64.49132 -728.82447
Hartree 778.37962 1696.26399 603.79037 -51.06987 -44.43114 -474.41326
E(xc) -204.65128 -204.03752 -204.91189 -0.05102 -0.11530 -0.66185
Local -1417.55013 -3507.82864 -989.51983 110.86418 105.61465 1178.81220
n-local 13.82578 14.40232 16.11100 0.40990 0.14301 0.54148
augment 7.70914 6.92081 7.76743 -0.10429 0.06804 0.77037
Kinetic 751.85163 733.49005 757.61404 -3.68731 3.10647 24.28569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6506147 -0.4493614 -4.1042435 -1.6259466 -0.1055923 0.5101563
in kB -4.2467547 -0.7199567 -6.5757260 -2.6050548 -0.1691776 0.8173609
external PRESSURE = -3.8474791 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
-----------------------------------------------------------------------------------------------
-.371E+02 0.195E+03 0.652E+02 0.388E+02 -.213E+03 -.735E+02 -.178E+01 0.181E+02 0.840E+01 0.673E-04 -.265E-03 0.182E-03
-.116E+03 -.407E+02 0.169E+03 0.117E+03 0.418E+02 -.188E+03 -.547E+00 -.982E+00 0.194E+02 0.334E-03 -.444E-04 -.396E-03
0.697E+02 0.672E+02 -.195E+03 -.648E+02 -.737E+02 0.215E+03 -.484E+01 0.648E+01 -.202E+02 0.188E-03 -.437E-03 0.131E-02
0.917E+02 -.146E+03 0.236E+01 -.103E+03 0.155E+03 -.956E+01 0.119E+02 -.876E+01 0.721E+01 0.246E-03 0.383E-04 0.547E-03
0.118E+03 0.140E+03 -.110E+02 -.121E+03 -.142E+03 0.107E+02 0.277E+01 0.217E+01 0.264E+00 -.470E-03 0.715E-03 0.125E-02
-.171E+03 0.785E+02 0.386E+02 0.174E+03 -.784E+02 -.387E+02 -.306E+01 -.265E+00 0.122E+00 0.406E-03 0.301E-03 -.165E-03
0.106E+03 -.855E+02 -.136E+03 -.108E+03 0.868E+02 0.138E+03 0.198E+01 -.130E+01 -.275E+01 -.230E-03 -.157E-02 0.119E-02
-.783E+02 -.157E+03 0.548E+02 0.814E+02 0.159E+03 -.565E+02 -.316E+01 -.200E+01 0.178E+01 0.950E-03 0.190E-03 -.586E-03
0.115E+02 0.421E+02 -.276E+02 -.116E+02 -.448E+02 0.294E+02 0.100E+00 0.265E+01 -.181E+01 -.560E-04 -.683E-04 0.106E-03
0.458E+02 0.141E+02 0.277E+02 -.482E+02 -.140E+02 -.296E+02 0.241E+01 -.155E+00 0.201E+01 -.108E-03 -.984E-05 0.291E-04
-.316E+02 0.232E+02 0.402E+02 0.329E+02 -.246E+02 -.428E+02 -.132E+01 0.117E+01 0.270E+01 0.866E-04 -.603E-04 -.130E-03
-.458E+02 0.686E+01 -.298E+02 0.478E+02 -.674E+01 0.322E+02 -.196E+01 -.200E+00 -.244E+01 0.985E-04 0.306E-04 0.108E-03
0.514E+02 -.147E+02 -.107E+02 -.544E+02 0.153E+02 0.104E+02 0.312E+01 -.522E+00 0.191E+00 -.136E-03 -.481E-04 0.139E-03
-.596E+01 -.228E+02 -.491E+02 0.719E+01 0.240E+02 0.518E+02 -.119E+01 -.113E+01 -.273E+01 0.145E-04 -.114E-04 0.152E-03
-.321E-01 -.312E+02 0.240E+02 0.285E+01 0.346E+02 -.274E+02 -.286E+01 -.290E+01 0.321E+01 0.610E-04 0.149E-03 -.203E-04
-.179E+01 -.310E+02 0.447E+02 0.119E+01 0.326E+02 -.475E+02 0.411E+00 -.153E+01 0.283E+01 0.655E-04 0.113E-03 -.143E-03
-.395E+02 -.329E+02 -.188E+02 0.416E+02 0.344E+02 0.205E+02 -.213E+01 -.152E+01 -.174E+01 0.773E-04 0.804E-04 0.390E-04
0.299E+02 -.172E+02 -.203E+01 -.332E+02 0.144E+02 0.538E+01 0.298E+01 0.293E+01 -.320E+01 -.228E-04 0.181E-03 0.292E-04
-----------------------------------------------------------------------------------------------
-.279E+01 -.123E+02 -.132E+02 0.497E-13 0.107E-13 0.222E-13 0.279E+01 0.123E+02 0.132E+02 0.157E-02 -.718E-03 0.364E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70634 2.21069 4.89067 -0.092067 -0.007960 0.048638
5.54292 4.63871 4.02906 0.143971 0.111681 0.007652
3.27608 3.53474 6.79385 0.014483 -0.041695 -0.131548
3.69448 5.87156 5.47419 0.113883 -0.095462 0.016971
3.31400 2.23692 5.77230 0.030470 0.010721 -0.022540
5.99572 3.12796 4.44632 0.125324 -0.142684 0.020413
2.98810 5.15854 6.78153 0.030943 -0.018406 -0.071210
5.04101 6.11152 4.53642 -0.064725 -0.221974 0.093310
3.26645 1.00932 6.60852 0.008286 0.022893 -0.021942
2.16523 2.31572 4.82169 0.030172 -0.010748 0.042366
6.60575 2.56418 3.21737 0.026589 -0.202523 0.091351
6.93165 3.21856 5.60445 0.059018 -0.081856 -0.040014
1.52179 5.40594 6.68733 0.050445 0.008579 -0.039911
3.54944 5.69336 8.05147 0.036038 0.038102 -0.059193
3.51818 8.19364 4.25747 -0.041786 0.508391 -0.207667
4.82423 6.83081 3.25817 -0.190619 0.029312 0.118237
6.05755 6.82221 5.36657 0.006572 -0.084598 0.002034
3.10195 7.78080 4.71317 -0.286996 0.178224 0.153052
-----------------------------------------------------------------------------------
total drift: 0.001361 0.004386 -0.000333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0374106492 eV
energy without entropy= -91.0526480369 energy(sigma->0) = -91.04248978
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.212
2 1.237 2.982 0.005 4.224
3 1.239 2.964 0.005 4.208
4 1.234 2.973 0.005 4.212
5 0.672 0.951 0.300 1.923
6 0.673 0.963 0.312 1.949
7 0.672 0.951 0.302 1.925
8 0.673 0.951 0.302 1.926
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.161 0.001 0.000 0.163
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 153.055
User time (sec): 152.279
System time (sec): 0.776
Elapsed time (sec): 153.481
Maximum memory used (kb): 892600.
Average memory used (kb): N/A
Minor page faults: 135672
Major page faults: 0
Voluntary context switches: 3672