iterations/neb0_image02_iter202_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 05:55:02
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 0.462 0.257 0.491- 6 1.64 5 1.64
2 0.529 0.488 0.369- 6 1.64 8 1.65
3 0.317 0.359 0.695- 5 1.64 7 1.65
4 0.265 0.612 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.584- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.585 0.346 0.429- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.249 0.506 0.728- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.556 0.651 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.340 0.110 0.656- 5 1.49
10 0.209 0.241 0.494- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.684 0.375 0.537- 6 1.49
13 0.102 0.490 0.744- 7 1.48
14 0.315 0.555 0.851- 7 1.49
15 0.429 0.716 0.316- 8 1.49
16 0.664 0.681 0.263- 8 1.49
17 0.592 0.704 0.495- 8 1.50
18 0.340 0.673 0.598- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.461961260 0.256956420 0.491097990
0.528907550 0.487948570 0.368734250
0.316527000 0.359451790 0.694912910
0.265391250 0.611716820 0.602318970
0.328020730 0.239772720 0.583777970
0.584588380 0.346148060 0.429490630
0.248609010 0.506124910 0.727937690
0.555538520 0.650550020 0.360032300
0.340189840 0.110331210 0.655967770
0.208986490 0.241133810 0.494442220
0.644204520 0.267825140 0.318850680
0.683598920 0.375277800 0.536762000
0.102108480 0.490079540 0.743566500
0.315281010 0.555234830 0.851474860
0.429145820 0.716109140 0.315893500
0.664489290 0.681060640 0.262809470
0.592107370 0.703759240 0.495263540
0.340430700 0.673037340 0.597724850
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)
0.46196126 0.25695642 0.49109799
0.52890755 0.48794857 0.36873425
0.31652700 0.35945179 0.69491291
0.26539125 0.61171682 0.60231897
0.32802073 0.23977272 0.58377797
0.58458838 0.34614806 0.42949063
0.24860901 0.50612491 0.72793769
0.55553852 0.65055002 0.36003230
0.34018984 0.11033121 0.65596777
0.20898649 0.24113381 0.49444222
0.64420452 0.26782514 0.31885068
0.68359892 0.37527780 0.53676200
0.10210848 0.49007954 0.74356650
0.31528101 0.55523483 0.85147486
0.42914582 0.71610914 0.31589350
0.66448929 0.68106064 0.26280947
0.59210737 0.70375924 0.49526354
0.34043070 0.67303734 0.59772485
position of ions in cartesian coordinates (Angst):
4.61961260 2.56956420 4.91097990
5.28907550 4.87948570 3.68734250
3.16527000 3.59451790 6.94912910
2.65391250 6.11716820 6.02318970
3.28020730 2.39772720 5.83777970
5.84588380 3.46148060 4.29490630
2.48609010 5.06124910 7.27937690
5.55538520 6.50550020 3.60032300
3.40189840 1.10331210 6.55967770
2.08986490 2.41133810 4.94442220
6.44204520 2.67825140 3.18850680
6.83598920 3.75277800 5.36762000
1.02108480 4.90079540 7.43566500
3.15281010 5.55234830 8.51474860
4.29145820 7.16109140 3.15893500
6.64489290 6.81060640 2.62809470
5.92107370 7.03759240 4.95263540
3.40430700 6.73037340 5.97724850
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4066 (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) : 0.3669812E+03 (-0.1429812E+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 = 856.28836107
-Hartree energ DENC = -2650.37222618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84948562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00390301
eigenvalues EBANDS = -271.51316210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.98117941 eV
energy without entropy = 366.97727639 energy(sigma->0) = 366.97987840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3648463E+03 (-0.3528410E+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 = 856.28836107
-Hartree energ DENC = -2650.37222618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84948562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00256261
eigenvalues EBANDS = -636.35810241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.13489870 eV
energy without entropy = 2.13233609 energy(sigma->0) = 2.13404449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9778399E+02 (-0.9745278E+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 = 856.28836107
-Hartree energ DENC = -2650.37222618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84948562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02023391
eigenvalues EBANDS = -734.15976810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64909570 eV
energy without entropy = -95.66932961 energy(sigma->0) = -95.65584033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4602213E+01 (-0.4591624E+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 = 856.28836107
-Hartree energ DENC = -2650.37222618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84948562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02775453
eigenvalues EBANDS = -738.76950210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25130907 eV
energy without entropy = -100.27906360 energy(sigma->0) = -100.26056058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8984479E-01 (-0.8980684E-01)
number of electron 50.0000022 magnetization
augmentation part 2.6720551 magnetization
Broyden mixing:
rms(total) = 0.22257E+01 rms(broyden)= 0.22247E+01
rms(prec ) = 0.27370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2650.37222618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84948562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02737228
eigenvalues EBANDS = -738.85896464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34115386 eV
energy without entropy = -100.36852614 energy(sigma->0) = -100.35027796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8658693E+01 (-0.3092359E+01)
number of electron 50.0000018 magnetization
augmentation part 2.1099228 magnetization
Broyden mixing:
rms(total) = 0.11732E+01 rms(broyden)= 0.11728E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2753.60719621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62732031
PAW double counting = 3110.06890709 -3048.48773775
entropy T*S EENTRO = 0.02304387
eigenvalues EBANDS = -632.23031058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68246101 eV
energy without entropy = -91.70550488 energy(sigma->0) = -91.69014230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8241704E+00 (-0.1831974E+00)
number of electron 50.0000017 magnetization
augmentation part 2.0217822 magnetization
Broyden mixing:
rms(total) = 0.48454E+00 rms(broyden)= 0.48447E+00
rms(prec ) = 0.59100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1427 1.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2780.02818914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73213472
PAW double counting = 4749.14755066 -4687.67990045
entropy T*S EENTRO = 0.02148763
eigenvalues EBANDS = -606.97488630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85829062 eV
energy without entropy = -90.87977825 energy(sigma->0) = -90.86545316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3822377E+00 (-0.5553121E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0453859 magnetization
Broyden mixing:
rms(total) = 0.16934E+00 rms(broyden)= 0.16932E+00
rms(prec ) = 0.23030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.2027 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2794.88068629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96277025
PAW double counting = 5460.70560313 -5399.23905966
entropy T*S EENTRO = 0.02040377
eigenvalues EBANDS = -592.96859642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47605296 eV
energy without entropy = -90.49645673 energy(sigma->0) = -90.48285421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8622880E-01 (-0.1370265E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0488449 magnetization
Broyden mixing:
rms(total) = 0.42964E-01 rms(broyden)= 0.42941E-01
rms(prec ) = 0.85410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.3927 1.1066 1.1066 1.5278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2810.94088977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00128105
PAW double counting = 5774.72121121 -5713.31069409
entropy T*S EENTRO = 0.01990262
eigenvalues EBANDS = -577.80414745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38982416 eV
energy without entropy = -90.40972678 energy(sigma->0) = -90.39645837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5311469E-02 (-0.5004256E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0377869 magnetization
Broyden mixing:
rms(total) = 0.33110E-01 rms(broyden)= 0.33095E-01
rms(prec ) = 0.55013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
2.2581 2.2581 0.9193 1.1235 1.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2819.86251698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37960514
PAW double counting = 5813.32403097 -5751.92858353
entropy T*S EENTRO = 0.01951909
eigenvalues EBANDS = -569.24007963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38451269 eV
energy without entropy = -90.40403178 energy(sigma->0) = -90.39101905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3510761E-02 (-0.7831515E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0407334 magnetization
Broyden mixing:
rms(total) = 0.12723E-01 rms(broyden)= 0.12722E-01
rms(prec ) = 0.31855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.6623 1.9851 1.0408 1.1461 1.2213 1.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2820.40597533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30646822
PAW double counting = 5757.28425495 -5695.85401753
entropy T*S EENTRO = 0.01936601
eigenvalues EBANDS = -568.66163203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38802345 eV
energy without entropy = -90.40738946 energy(sigma->0) = -90.39447879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3148679E-02 (-0.7394328E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0448822 magnetization
Broyden mixing:
rms(total) = 0.13866E-01 rms(broyden)= 0.13856E-01
rms(prec ) = 0.24214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
2.6300 2.6300 0.9656 1.1386 1.1386 1.0481 1.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2822.89802175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38157666
PAW double counting = 5757.85118792 -5696.40857347
entropy T*S EENTRO = 0.01905099
eigenvalues EBANDS = -566.25990474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39117213 eV
energy without entropy = -90.41022312 energy(sigma->0) = -90.39752246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2457207E-02 (-0.1998451E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0428902 magnetization
Broyden mixing:
rms(total) = 0.81515E-02 rms(broyden)= 0.81494E-02
rms(prec ) = 0.15335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6362
3.3123 2.5220 2.0216 0.9301 1.0858 1.0858 1.0658 1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2823.85738566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37550946
PAW double counting = 5741.09146685 -5679.64709558
entropy T*S EENTRO = 0.01904644
eigenvalues EBANDS = -565.29868312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39362934 eV
energy without entropy = -90.41267578 energy(sigma->0) = -90.39997815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3227860E-02 (-0.1457598E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0414594 magnetization
Broyden mixing:
rms(total) = 0.71002E-02 rms(broyden)= 0.70975E-02
rms(prec ) = 0.10451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
4.2686 2.4211 2.4211 1.1494 1.1494 1.0588 0.8895 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2825.38501261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41628363
PAW double counting = 5752.04579566 -5690.60169424
entropy T*S EENTRO = 0.01890688
eigenvalues EBANDS = -563.81464879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39685720 eV
energy without entropy = -90.41576408 energy(sigma->0) = -90.40315949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1837926E-02 (-0.3129319E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0406365 magnetization
Broyden mixing:
rms(total) = 0.54839E-02 rms(broyden)= 0.54831E-02
rms(prec ) = 0.78278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7716
5.1148 2.6562 2.3983 1.0564 1.0564 1.4162 1.0792 1.0792 0.9297 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2825.87480048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42841274
PAW double counting = 5754.74327510 -5693.30121004
entropy T*S EENTRO = 0.01884216
eigenvalues EBANDS = -563.33672686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39869512 eV
energy without entropy = -90.41753728 energy(sigma->0) = -90.40497584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1538205E-02 (-0.1081771E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0429492 magnetization
Broyden mixing:
rms(total) = 0.39500E-02 rms(broyden)= 0.39442E-02
rms(prec ) = 0.54221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
5.9056 2.8169 2.5607 1.7684 1.0178 1.0178 1.1243 1.1243 0.9815 0.9815
0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2825.76621844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41026248
PAW double counting = 5747.81645846 -5686.36956877
entropy T*S EENTRO = 0.01883528
eigenvalues EBANDS = -563.43351460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40023333 eV
energy without entropy = -90.41906861 energy(sigma->0) = -90.40651176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6851167E-03 (-0.1354282E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0427692 magnetization
Broyden mixing:
rms(total) = 0.29886E-02 rms(broyden)= 0.29884E-02
rms(prec ) = 0.37528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
6.2464 2.9703 2.3815 2.1754 1.0434 1.0434 1.1724 1.1724 0.9980 0.9980
0.9411 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2825.83348197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41058911
PAW double counting = 5749.89321732 -5688.44746832
entropy T*S EENTRO = 0.01885467
eigenvalues EBANDS = -563.36614153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40091845 eV
energy without entropy = -90.41977312 energy(sigma->0) = -90.40720334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3604716E-03 (-0.1194726E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0425577 magnetization
Broyden mixing:
rms(total) = 0.10551E-02 rms(broyden)= 0.10534E-02
rms(prec ) = 0.14275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9464
7.0867 3.5367 2.5004 2.3098 1.6179 1.0597 1.0597 1.1694 1.1694 1.0085
1.0085 0.8882 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2825.78312457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40660710
PAW double counting = 5750.91079032 -5689.46461396
entropy T*S EENTRO = 0.01884055
eigenvalues EBANDS = -563.41329062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40127892 eV
energy without entropy = -90.42011947 energy(sigma->0) = -90.40755910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1525167E-03 (-0.3966223E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0420611 magnetization
Broyden mixing:
rms(total) = 0.72713E-03 rms(broyden)= 0.72617E-03
rms(prec ) = 0.93216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9318
7.2401 3.9731 2.6252 2.2635 1.6571 1.0619 1.0619 1.1527 1.1527 1.0992
1.0992 0.9744 0.8423 0.8423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2825.83325936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41015690
PAW double counting = 5753.41861745 -5691.97333834
entropy T*S EENTRO = 0.01883296
eigenvalues EBANDS = -563.36595330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40143143 eV
energy without entropy = -90.42026439 energy(sigma->0) = -90.40770909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3795886E-04 (-0.3428774E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0420797 magnetization
Broyden mixing:
rms(total) = 0.64129E-03 rms(broyden)= 0.64123E-03
rms(prec ) = 0.80201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9843
7.6204 4.1830 2.5063 2.5063 2.0887 1.5830 1.0721 1.0721 1.1808 1.1808
1.0736 1.0736 0.9358 0.8441 0.8441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2825.82104216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40948777
PAW double counting = 5752.87009439 -5691.42473928
entropy T*S EENTRO = 0.01884611
eigenvalues EBANDS = -563.37762849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40146939 eV
energy without entropy = -90.42031550 energy(sigma->0) = -90.40775143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4599154E-04 (-0.9787516E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0421509 magnetization
Broyden mixing:
rms(total) = 0.34823E-03 rms(broyden)= 0.34806E-03
rms(prec ) = 0.44537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.6948 4.4324 2.8579 2.8579 2.1098 1.5952 1.0638 1.0638 1.0795 1.0795
1.0798 1.0798 0.9147 0.8478 0.7967 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2825.80282640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40889547
PAW double counting = 5751.54305852 -5690.09758156
entropy T*S EENTRO = 0.01885463
eigenvalues EBANDS = -563.39542831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40151538 eV
energy without entropy = -90.42037001 energy(sigma->0) = -90.40780026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4999525E-05 (-0.5012955E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0421509 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.28836107
-Hartree energ DENC = -2825.79818999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40866698
PAW double counting = 5751.44012524 -5689.99453361
entropy T*S EENTRO = 0.01884532
eigenvalues EBANDS = -563.39994659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40152038 eV
energy without entropy = -90.42036570 energy(sigma->0) = -90.40780216
--------------------------------------------------------------------------------------------------------
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 -79.6862 2 -79.6904 3 -79.6251 4 -79.6634 5 -93.0656
6 -93.0885 7 -92.9719 8 -92.8519 9 -39.6280 10 -39.5975
11 -39.6299 12 -39.6433 13 -39.5821 14 -39.6556 15 -39.7685
16 -39.8196 17 -39.8561 18 -44.0057
E-fermi : -5.7842 XC(G=0): -2.6682 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2169 2.00000
2 -24.0129 2.00000
3 -23.6735 2.00000
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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
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-16.763 20.569 0.045 0.019 -0.007 -0.057 -0.024 0.008
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0.005 -0.007 -0.045 0.069 -10.332 0.061 -0.092 12.770
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -24.74543 898.15784 -17.12615 -0.51726 -155.61401 -601.79665
Hartree 727.43440 1334.04864 764.33448 -35.73101 -91.30174 -430.77556
E(xc) -204.25888 -203.54588 -204.42296 0.18863 -0.16406 -0.30646
Local -1282.47696 -2785.50705 -1340.08406 49.21254 239.69980 1019.35410
n-local 16.82070 16.69630 16.33547 0.27885 -0.29982 -0.36671
augment 7.22558 6.42413 8.08118 -0.79864 0.36055 0.48851
Kinetic 749.66107 723.38301 762.58387 -12.73049 7.46529 13.28863
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8064507 -2.8099675 -2.7651183 -0.0973874 0.1460075 -0.1141393
in kB -4.4964316 -4.5020662 -4.4302099 -0.1560319 0.2339299 -0.1828714
external PRESSURE = -4.4762359 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.164E+03 0.512E+02 0.441E+02 -.179E+03 -.574E+02 -.205E+01 0.145E+02 0.616E+01 -.143E-04 -.246E-03 0.623E-03
-.131E+02 -.414E+02 0.127E+03 -.318E+01 0.372E+02 -.138E+03 0.163E+02 0.433E+01 0.105E+02 0.932E-03 0.437E-03 0.113E-03
0.170E+02 0.670E+02 -.162E+03 -.626E+01 -.714E+02 0.177E+03 -.108E+02 0.448E+01 -.157E+02 0.150E-03 -.695E-03 0.393E-03
0.105E+03 -.144E+03 0.529E+02 -.134E+03 0.139E+03 -.758E+02 0.289E+02 0.451E+01 0.228E+02 -.699E-03 0.674E-03 -.174E-03
0.972E+02 0.144E+03 -.220E+01 -.999E+02 -.147E+03 0.188E+01 0.271E+01 0.223E+01 0.249E+00 -.107E-02 -.175E-03 0.122E-02
-.157E+03 0.612E+02 0.313E+02 0.161E+03 -.619E+02 -.315E+02 -.397E+01 0.679E+00 0.149E+00 0.146E-02 -.347E-03 0.110E-03
0.866E+02 -.481E+02 -.141E+03 -.884E+02 0.499E+02 0.144E+03 0.180E+01 -.187E+01 -.237E+01 0.281E-04 0.262E-03 -.485E-03
-.479E+02 -.142E+03 0.467E+02 0.482E+02 0.145E+03 -.469E+02 -.366E+00 -.325E+01 0.181E+00 0.176E-03 0.123E-02 -.520E-04
0.451E+01 0.451E+02 -.228E+02 -.424E+01 -.479E+02 0.244E+02 -.259E+00 0.277E+01 -.154E+01 -.837E-04 -.100E-03 0.104E-03
0.442E+02 0.167E+02 0.266E+02 -.467E+02 -.166E+02 -.286E+02 0.252E+01 -.249E-01 0.191E+01 -.105E-03 -.580E-04 0.993E-04
-.300E+02 0.281E+02 0.356E+02 0.314E+02 -.298E+02 -.380E+02 -.129E+01 0.170E+01 0.242E+01 0.116E-03 -.109E-03 -.557E-04
-.443E+02 -.199E+00 -.271E+02 0.464E+02 0.802E+00 0.295E+02 -.210E+01 -.602E+00 -.227E+01 0.122E-03 -.291E-04 0.824E-04
0.489E+02 -.514E+00 -.181E+02 -.521E+02 0.138E+00 0.185E+02 0.318E+01 0.324E+00 -.331E+00 -.700E-04 0.456E-05 0.109E-04
-.938E+01 -.190E+02 -.452E+02 0.108E+02 0.201E+02 0.478E+02 -.141E+01 -.102E+01 -.265E+01 0.109E-04 0.592E-04 0.585E-04
0.238E+02 -.291E+02 0.221E+02 -.264E+02 0.305E+02 -.230E+02 0.266E+01 -.136E+01 0.935E+00 0.375E-05 0.125E-03 0.915E-06
-.304E+02 -.192E+02 0.281E+02 0.327E+02 0.199E+02 -.301E+02 -.227E+01 -.644E+00 0.204E+01 0.172E-04 0.104E-03 -.443E-04
-.208E+02 -.285E+02 -.250E+02 0.216E+02 0.295E+02 0.277E+02 -.776E+00 -.109E+01 -.272E+01 -.767E-05 0.119E-03 0.597E-04
-.585E+02 -.758E+02 0.164E+01 0.648E+02 0.811E+02 -.218E+01 -.631E+01 -.537E+01 0.600E+00 -.516E-03 -.282E-03 0.601E-04
-----------------------------------------------------------------------------------------------
-.265E+02 -.203E+02 -.203E+02 0.568E-13 0.142E-13 -.622E-13 0.266E+02 0.203E+02 0.203E+02 0.455E-03 0.978E-03 0.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61961 2.56956 4.91098 0.058730 0.032329 -0.043754
5.28908 4.87949 3.68734 0.026986 0.122527 -0.036848
3.16527 3.59452 6.94913 -0.018299 0.130260 0.093185
2.65391 6.11717 6.02319 0.015353 0.160864 -0.065851
3.28021 2.39773 5.83778 -0.019703 -0.117154 -0.067524
5.84588 3.46148 4.29491 -0.014610 -0.065120 0.014296
2.48609 5.06125 7.27938 0.020229 -0.080157 -0.006931
5.55539 6.50550 3.60032 -0.135331 -0.039527 -0.012351
3.40190 1.10331 6.55968 0.005765 0.015550 0.017599
2.08986 2.41134 4.94442 -0.036247 0.004826 -0.013468
6.44205 2.67825 3.18851 0.040827 -0.057938 -0.051082
6.83599 3.75278 5.36762 0.031891 0.001397 0.055179
1.02108 4.90080 7.43567 -0.052874 -0.052431 0.032424
3.15281 5.55235 8.51475 0.012008 0.048601 0.009740
4.29146 7.16109 3.15894 0.013521 -0.010067 -0.009995
6.64489 6.81061 2.62809 0.018041 -0.003095 0.033959
5.92107 7.03759 4.95264 0.021581 -0.007657 -0.008705
3.40431 6.73037 5.97725 0.012134 -0.083210 0.060123
-----------------------------------------------------------------------------------
total drift: 0.007719 -0.001548 -0.001568
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4015203835 eV
energy without entropy= -90.4203657009 energy(sigma->0) = -90.40780216
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.220
2 1.235 2.972 0.005 4.212
3 1.237 2.973 0.005 4.215
4 1.243 2.950 0.010 4.203
5 0.671 0.961 0.311 1.943
6 0.671 0.962 0.312 1.944
7 0.675 0.963 0.300 1.938
8 0.687 0.978 0.203 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 157.238
User time (sec): 155.946
System time (sec): 1.292
Elapsed time (sec): 157.368
Maximum memory used (kb): 891240.
Average memory used (kb): N/A
Minor page faults: 167488
Major page faults: 0
Voluntary context switches: 2982