./iterations/neb0_image04_iter29_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 2024.09.29 21:49:05
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 0.469 0.228 0.484- 5 1.63 6 1.67
2 0.533 0.479 0.394- 6 1.67 8 1.70
3 0.332 0.378 0.659- 7 1.61 5 1.66
4 0.331 0.622 0.579- 18 1.02 7 1.65
5 0.333 0.236 0.572- 10 1.48 9 1.50 1 1.63 3 1.66
6 0.593 0.329 0.436- 12 1.52 11 1.52 1 1.67 2 1.67
7 0.278 0.524 0.700- 14 1.45 13 1.46 3 1.61 4 1.65
8 0.510 0.647 0.404- 17 1.47 15 1.49 16 1.50 2 1.70
9 0.330 0.117 0.662- 5 1.50
10 0.216 0.234 0.481- 5 1.48
11 0.663 0.247 0.329- 6 1.52
12 0.692 0.331 0.551- 6 1.52
13 0.132 0.519 0.705- 7 1.46
14 0.340 0.559 0.826- 7 1.45
15 0.389 0.736 0.400- 8 1.49
16 0.568 0.689 0.272- 8 1.50
17 0.584 0.680 0.527- 8 1.47
18 0.315 0.718 0.550- 4 1.02
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)
0.469448010 0.227829060 0.483513980
0.533422330 0.479135340 0.394436840
0.332487150 0.377518550 0.658845990
0.330969150 0.622049040 0.578889450
0.333047080 0.236359560 0.572183630
0.593154360 0.328757130 0.436246460
0.277650190 0.523656440 0.699977600
0.509730340 0.647459180 0.404326820
0.330210650 0.116818770 0.662061370
0.215982370 0.233768470 0.480965270
0.663092380 0.246650030 0.328564370
0.691632350 0.331309920 0.551350350
0.132321060 0.519109010 0.705467540
0.340074080 0.558957240 0.826241350
0.389485830 0.735892240 0.399600280
0.567672330 0.688820980 0.272174600
0.584375440 0.679970100 0.526532840
0.315331040 0.718456900 0.549679270
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)
0.46944801 0.22782906 0.48351398
0.53342233 0.47913534 0.39443684
0.33248715 0.37751855 0.65884599
0.33096915 0.62204904 0.57888945
0.33304708 0.23635956 0.57218363
0.59315436 0.32875713 0.43624646
0.27765019 0.52365644 0.69997760
0.50973034 0.64745918 0.40432682
0.33021065 0.11681877 0.66206137
0.21598237 0.23376847 0.48096527
0.66309238 0.24665003 0.32856437
0.69163235 0.33130992 0.55135035
0.13232106 0.51910901 0.70546754
0.34007408 0.55895724 0.82624135
0.38948583 0.73589224 0.39960028
0.56767233 0.68882098 0.27217460
0.58437544 0.67997010 0.52653284
0.31533104 0.71845690 0.54967927
position of ions in cartesian coordinates (Angst):
4.69448010 2.27829060 4.83513980
5.33422330 4.79135340 3.94436840
3.32487150 3.77518550 6.58845990
3.30969150 6.22049040 5.78889450
3.33047080 2.36359560 5.72183630
5.93154360 3.28757130 4.36246460
2.77650190 5.23656440 6.99977600
5.09730340 6.47459180 4.04326820
3.30210650 1.16818770 6.62061370
2.15982370 2.33768470 4.80965270
6.63092380 2.46650030 3.28564370
6.91632350 3.31309920 5.51350350
1.32321060 5.19109010 7.05467540
3.40074080 5.58957240 8.26241350
3.89485830 7.35892240 3.99600280
5.67672330 6.88820980 2.72174600
5.84375440 6.79970100 5.26532840
3.15331040 7.18456900 5.49679270
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1339
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3679759E+03 (-0.1429679E+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 = 1023.15235296
-Hartree energ DENC = -2820.29876500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07850258
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01952511
eigenvalues EBANDS = -267.66147601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.97590740 eV
energy without entropy = 367.99543252 energy(sigma->0) = 367.98241577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3630997E+03 (-0.3513277E+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 = 1023.15235296
-Hartree energ DENC = -2820.29876500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07850258
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00635790
eigenvalues EBANDS = -630.78707676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.87618967 eV
energy without entropy = 4.86983177 energy(sigma->0) = 4.87407037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9947728E+02 (-0.9910029E+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 = 1023.15235296
-Hartree energ DENC = -2820.29876500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07850258
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02013253
eigenvalues EBANDS = -730.27813629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.60109524 eV
energy without entropy = -94.62122776 energy(sigma->0) = -94.60780608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4497513E+01 (-0.4486006E+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 = 1023.15235296
-Hartree energ DENC = -2820.29876500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07850258
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02633396
eigenvalues EBANDS = -734.78185096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09860847 eV
energy without entropy = -99.12494243 energy(sigma->0) = -99.10738646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8802022E-01 (-0.8798405E-01)
number of electron 50.0000091 magnetization
augmentation part 2.6666074 magnetization
Broyden mixing:
rms(total) = 0.22007E+01 rms(broyden)= 0.21997E+01
rms(prec ) = 0.27130E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2820.29876500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07850258
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02619848
eigenvalues EBANDS = -734.86973570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.18662869 eV
energy without entropy = -99.21282717 energy(sigma->0) = -99.19536152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8486261E+01 (-0.3001487E+01)
number of electron 50.0000079 magnetization
augmentation part 2.1056482 magnetization
Broyden mixing:
rms(total) = 0.11435E+01 rms(broyden)= 0.11431E+01
rms(prec ) = 0.12814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2922.07729848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67733399
PAW double counting = 3066.17496231 -3004.55783835
entropy T*S EENTRO = 0.02067683
eigenvalues EBANDS = -629.72570861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70036815 eV
energy without entropy = -90.72104499 energy(sigma->0) = -90.70726043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8612409E+00 (-0.1669415E+00)
number of electron 50.0000078 magnetization
augmentation part 2.0230799 magnetization
Broyden mixing:
rms(total) = 0.47974E+00 rms(broyden)= 0.47968E+00
rms(prec ) = 0.59056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.1175 1.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2947.25754013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67682114
PAW double counting = 4613.02848733 -4551.51878923
entropy T*S EENTRO = 0.01819040
eigenvalues EBANDS = -605.57380088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83912722 eV
energy without entropy = -89.85731762 energy(sigma->0) = -89.84519069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4056784E+00 (-0.6345635E-01)
number of electron 50.0000078 magnetization
augmentation part 2.0454257 magnetization
Broyden mixing:
rms(total) = 0.16125E+00 rms(broyden)= 0.16124E+00
rms(prec ) = 0.22613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
2.1567 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2963.02089816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94338917
PAW double counting = 5321.87709129 -5260.37316085
entropy T*S EENTRO = 0.01826612
eigenvalues EBANDS = -590.66564050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43344877 eV
energy without entropy = -89.45171489 energy(sigma->0) = -89.43953748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8963520E-01 (-0.1292575E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0467534 magnetization
Broyden mixing:
rms(total) = 0.45049E-01 rms(broyden)= 0.45027E-01
rms(prec ) = 0.92094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
2.3583 1.0887 1.0887 1.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2978.98745364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91914142
PAW double counting = 5579.51549959 -5518.06896388
entropy T*S EENTRO = 0.01695756
eigenvalues EBANDS = -575.52649877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34381357 eV
energy without entropy = -89.36077113 energy(sigma->0) = -89.34946609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9955454E-02 (-0.4245504E-02)
number of electron 50.0000077 magnetization
augmentation part 2.0369429 magnetization
Broyden mixing:
rms(total) = 0.32629E-01 rms(broyden)= 0.32617E-01
rms(prec ) = 0.59644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
2.3321 2.3321 0.9426 1.1363 1.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2987.58780994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27691625
PAW double counting = 5613.94859557 -5552.51448850
entropy T*S EENTRO = 0.01560512
eigenvalues EBANDS = -567.26018078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33385811 eV
energy without entropy = -89.34946323 energy(sigma->0) = -89.33905982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4067017E-02 (-0.1183860E-02)
number of electron 50.0000077 magnetization
augmentation part 2.0432991 magnetization
Broyden mixing:
rms(total) = 0.14404E-01 rms(broyden)= 0.14396E-01
rms(prec ) = 0.33784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.5462 2.3946 1.0060 1.0060 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2989.57825427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22814494
PAW double counting = 5542.43325932 -5480.95584806
entropy T*S EENTRO = 0.01520101
eigenvalues EBANDS = -565.26793223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33792513 eV
energy without entropy = -89.35312614 energy(sigma->0) = -89.34299213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1457113E-02 (-0.2960475E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0422777 magnetization
Broyden mixing:
rms(total) = 0.12359E-01 rms(broyden)= 0.12358E-01
rms(prec ) = 0.24505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6212
3.0048 2.5614 0.9308 1.2784 1.2784 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2992.21423501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31971022
PAW double counting = 5553.31280868 -5491.83430470
entropy T*S EENTRO = 0.01489056
eigenvalues EBANDS = -562.72575615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33938224 eV
energy without entropy = -89.35427280 energy(sigma->0) = -89.34434576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) :-0.5018388E-02 (-0.4424639E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0399793 magnetization
Broyden mixing:
rms(total) = 0.93699E-02 rms(broyden)= 0.93637E-02
rms(prec ) = 0.15258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6808
3.5462 2.3730 2.3730 1.1361 1.1361 0.9458 0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2994.29600521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34761413
PAW double counting = 5551.95871728 -5490.47409206
entropy T*S EENTRO = 0.01448993
eigenvalues EBANDS = -560.68262884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34440063 eV
energy without entropy = -89.35889056 energy(sigma->0) = -89.34923061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.2326703E-02 (-0.8944385E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0397342 magnetization
Broyden mixing:
rms(total) = 0.63850E-02 rms(broyden)= 0.63844E-02
rms(prec ) = 0.10075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
3.9756 2.4375 2.4375 1.1509 1.1509 0.9904 0.9904 0.9636 0.8267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2995.15059587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37140604
PAW double counting = 5558.94154521 -5497.45665850
entropy T*S EENTRO = 0.01447785
eigenvalues EBANDS = -559.85440622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34672733 eV
energy without entropy = -89.36120519 energy(sigma->0) = -89.35155329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.2477886E-02 (-0.1354733E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0405816 magnetization
Broyden mixing:
rms(total) = 0.40859E-02 rms(broyden)= 0.40802E-02
rms(prec ) = 0.65381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7723
5.2228 2.7275 2.1695 1.4257 1.1123 1.1123 0.9259 1.0321 0.9974 0.9974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2995.24669559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35944082
PAW double counting = 5552.63965841 -5491.15403560
entropy T*S EENTRO = 0.01451527
eigenvalues EBANDS = -559.74959269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34920522 eV
energy without entropy = -89.36372049 energy(sigma->0) = -89.35404364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.1304053E-02 (-0.1825536E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0406366 magnetization
Broyden mixing:
rms(total) = 0.24982E-02 rms(broyden)= 0.24978E-02
rms(prec ) = 0.40125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7903
5.7407 2.6735 2.4078 1.5842 1.0125 1.0125 0.9152 1.0557 1.0557 1.1176
1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2995.31559040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35276632
PAW double counting = 5550.67518826 -5489.18915994
entropy T*S EENTRO = 0.01448932
eigenvalues EBANDS = -559.67570699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35050927 eV
energy without entropy = -89.36499859 energy(sigma->0) = -89.35533905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1077048E-02 (-0.1745395E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0404283 magnetization
Broyden mixing:
rms(total) = 0.89491E-03 rms(broyden)= 0.89288E-03
rms(prec ) = 0.17682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9262
6.7330 3.2448 2.5001 2.1506 1.0010 1.0010 1.1064 1.1064 1.1644 1.1644
0.9389 1.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2995.42525007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35462587
PAW double counting = 5553.37724222 -5491.89213605
entropy T*S EENTRO = 0.01448823
eigenvalues EBANDS = -559.56806068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35158632 eV
energy without entropy = -89.36607455 energy(sigma->0) = -89.35641573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.5475258E-03 (-0.6433419E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0405613 magnetization
Broyden mixing:
rms(total) = 0.94707E-03 rms(broyden)= 0.94656E-03
rms(prec ) = 0.13219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9435
7.1176 3.7030 2.5918 2.1387 1.0130 1.0130 1.3469 1.1155 1.1155 1.1236
1.1236 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2995.36501518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34960338
PAW double counting = 5553.24331387 -5491.75806806
entropy T*S EENTRO = 0.01449503
eigenvalues EBANDS = -559.62396704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35213385 eV
energy without entropy = -89.36662888 energy(sigma->0) = -89.35696553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1399999E-03 (-0.9191328E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0405372 magnetization
Broyden mixing:
rms(total) = 0.44161E-03 rms(broyden)= 0.44152E-03
rms(prec ) = 0.65538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9898
7.3678 4.1035 2.5068 2.5068 1.8775 1.0198 1.0198 1.1563 1.1563 1.1312
1.1312 1.0170 0.9313 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2995.36751983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34978103
PAW double counting = 5553.46961304 -5491.98441056
entropy T*S EENTRO = 0.01449409
eigenvalues EBANDS = -559.62173577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35227385 eV
energy without entropy = -89.36676794 energy(sigma->0) = -89.35710521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.1228696E-03 (-0.3345664E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0404470 magnetization
Broyden mixing:
rms(total) = 0.71303E-03 rms(broyden)= 0.71250E-03
rms(prec ) = 0.91210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9433
7.5154 4.2705 2.6059 2.4757 1.9181 1.0477 1.0477 1.0343 1.0343 1.1286
1.1286 1.1704 0.9149 0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2995.35355624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34961935
PAW double counting = 5553.41724541 -5491.93210334
entropy T*S EENTRO = 0.01449493
eigenvalues EBANDS = -559.63560099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35239672 eV
energy without entropy = -89.36689164 energy(sigma->0) = -89.35722836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.9350941E-05 (-0.2750730E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0404470 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1023.15235296
-Hartree energ DENC = -2995.35523136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34969202
PAW double counting = 5553.48095234 -5491.99583255
entropy T*S EENTRO = 0.01449721
eigenvalues EBANDS = -559.63398788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35240607 eV
energy without entropy = -89.36690328 energy(sigma->0) = -89.35723847
--------------------------------------------------------------------------------------------------------
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 -79.4973 2 -79.3753 3 -79.7194 4 -79.9868 5 -93.0969
6 -93.1412 7 -93.0730 8 -92.7964 9 -39.6668 10 -39.6024
11 -39.4229 12 -39.3542 13 -39.8872 14 -39.8431 15 -39.8459
16 -39.0722 17 -39.5549 18 -43.8084
E-fermi : -5.5035 XC(G=0): -2.6129 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3255 2.00000
2 -23.8641 2.00000
3 -23.4651 2.00000
4 -23.0275 2.00000
5 -14.2432 2.00000
6 -13.3251 2.00000
7 -12.8687 2.00000
8 -11.5006 2.00000
9 -10.4883 2.00000
10 -10.1072 2.00000
11 -9.3881 2.00000
12 -9.2840 2.00000
13 -8.7498 2.00000
14 -8.7068 2.00000
15 -8.3147 2.00000
16 -8.1675 2.00000
17 -7.8788 2.00000
18 -7.2513 2.00000
19 -7.1484 2.00000
20 -6.9708 2.00000
21 -6.8419 2.00000
22 -6.1731 2.00002
23 -6.1142 2.00014
24 -5.9335 2.00955
25 -5.6683 1.99204
26 -0.3840 -0.00000
27 0.0476 0.00000
28 0.3650 0.00000
29 0.6448 0.00000
30 0.7792 0.00000
31 1.1553 0.00000
32 1.3696 0.00000
33 1.4538 0.00000
34 1.6505 0.00000
35 1.6813 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3258 2.00000
2 -23.8648 2.00000
3 -23.4655 2.00000
4 -23.0280 2.00000
5 -14.2435 2.00000
6 -13.3255 2.00000
7 -12.8691 2.00000
8 -11.5012 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.647 -16.719 -0.050 -0.022 0.012 0.062 0.028 -0.015
-16.719 20.512 0.063 0.028 -0.016 -0.080 -0.036 0.020
-0.050 0.063 -10.219 0.013 -0.037 12.618 -0.018 0.049
-0.022 0.028 0.013 -10.217 0.062 -0.018 12.615 -0.083
0.012 -0.016 -0.037 0.062 -10.297 0.049 -0.083 12.723
0.062 -0.080 12.618 -0.018 0.049 -15.498 0.024 -0.066
0.028 -0.036 -0.018 12.615 -0.083 0.024 -15.494 0.112
-0.015 0.020 0.049 -0.083 12.723 -0.066 0.112 -15.639
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.169 0.080 -0.046 0.069 0.032 -0.018
0.567 0.140 0.162 0.072 -0.038 0.032 0.014 -0.007
0.169 0.162 2.270 -0.022 0.064 0.289 -0.018 0.050
0.080 0.072 -0.022 2.288 -0.121 -0.018 0.289 -0.085
-0.046 -0.038 0.064 -0.121 2.441 0.050 -0.085 0.398
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0.032 0.014 -0.018 0.289 -0.085 -0.005 0.042 -0.024
-0.018 -0.007 0.050 -0.085 0.398 0.014 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -70.04519 1262.55775 -169.36231 -106.43815 -81.78129 -683.15171
Hartree 707.50895 1634.99838 652.84096 -59.50088 -45.26848 -481.18632
E(xc) -204.19855 -202.96061 -204.17812 -0.05066 -0.23049 -0.58386
Local -1227.16690 -3437.68639 -1079.08500 160.89227 120.83648 1149.68183
n-local 15.82797 15.11083 15.87853 -3.12105 0.32052 1.30716
augment 8.01853 5.82966 8.18500 0.70727 0.32770 0.47372
Kinetic 761.45483 705.13179 766.77903 10.49782 6.56600 12.18502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0673024 -9.4855267 -1.4088481 2.9866350 0.7704464 -1.2741615
in kB -1.7100077 -15.1974959 -2.2572246 4.7851189 1.2343918 -2.0414326
external PRESSURE = -6.3882427 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.195E+03 0.650E+02 0.505E+02 -.215E+03 -.742E+02 -.467E+01 0.205E+02 0.894E+01 0.391E-03 -.250E-02 -.796E-03
-.678E+02 -.370E+02 0.140E+03 0.627E+02 0.362E+02 -.150E+03 0.485E+01 0.386E+00 0.100E+02 -.298E-03 0.702E-03 -.386E-03
0.421E+02 0.656E+02 -.149E+03 -.304E+02 -.692E+02 0.157E+03 -.114E+02 0.252E+01 -.791E+01 0.619E-03 0.424E-03 0.635E-03
0.594E+02 -.138E+03 -.241E+01 -.441E+02 0.123E+03 -.112E+02 -.155E+02 0.168E+02 0.131E+02 -.138E-03 0.366E-03 0.252E-03
0.118E+03 0.139E+03 -.234E+02 -.120E+03 -.142E+03 0.217E+02 0.179E+01 0.288E+01 0.190E+01 0.122E-02 0.563E-03 -.171E-03
-.166E+03 0.527E+02 0.454E+02 0.170E+03 -.560E+02 -.436E+02 -.402E+01 0.328E+01 -.171E+01 -.676E-03 -.159E-02 0.343E-03
0.109E+03 -.628E+02 -.153E+03 -.111E+03 0.628E+02 0.156E+03 0.213E+01 0.174E+00 -.342E+01 0.131E-03 -.148E-02 0.395E-03
-.340E+02 -.132E+03 0.622E+02 0.395E+02 0.139E+03 -.632E+02 -.433E+01 -.798E+01 0.390E+00 0.222E-03 0.870E-03 -.266E-03
0.104E+02 0.407E+02 -.292E+02 -.104E+02 -.430E+02 0.311E+02 0.473E-01 0.252E+01 -.185E+01 -.511E-06 -.182E-03 -.117E-04
0.456E+02 0.166E+02 0.263E+02 -.482E+02 -.166E+02 -.283E+02 0.249E+01 0.670E-01 0.198E+01 -.737E-04 -.624E-04 -.826E-04
-.322E+02 0.251E+02 0.342E+02 0.332E+02 -.261E+02 -.362E+02 -.139E+01 0.170E+01 0.201E+01 0.906E-04 -.266E-03 -.911E-04
-.447E+02 0.614E+01 -.274E+02 0.464E+02 -.578E+01 0.295E+02 -.196E+01 0.456E-01 -.227E+01 0.137E-03 -.831E-04 0.922E-04
0.518E+02 -.538E+01 -.159E+02 -.558E+02 0.538E+01 0.161E+02 0.334E+01 0.152E+00 -.108E+00 -.131E-03 -.493E-04 0.978E-04
-.807E+01 -.164E+02 -.505E+02 0.975E+01 0.174E+02 0.540E+02 -.150E+01 -.792E+00 -.294E+01 0.611E-07 0.358E-04 0.103E-03
0.195E+02 -.369E+02 0.250E+02 -.221E+02 0.386E+02 -.257E+02 0.225E+01 -.186E+01 0.286E+00 0.434E-04 0.240E-03 -.730E-04
-.186E+02 -.234E+02 0.391E+02 0.200E+02 0.243E+02 -.416E+02 -.111E+01 -.813E+00 0.269E+01 0.979E-04 0.173E-03 -.823E-04
-.359E+02 -.276E+02 -.249E+02 0.378E+02 0.287E+02 0.278E+02 -.162E+01 -.613E+00 -.274E+01 0.386E-04 0.116E-03 -.266E-04
0.269E+02 -.941E+02 0.179E+02 -.278E+02 0.986E+02 -.191E+02 0.918E+00 -.652E+01 0.218E+01 -.699E-04 0.765E-03 -.168E-03
-----------------------------------------------------------------------------------------------
0.297E+02 -.325E+02 -.205E+02 -.142E-13 0.128E-12 -.355E-14 -.297E+02 0.325E+02 0.205E+02 0.160E-02 -.196E-02 -.237E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69448 2.27829 4.83514 0.377399 0.314100 -0.251668
5.33422 4.79135 3.94437 -0.232644 -0.394880 0.125502
3.32487 3.77519 6.58846 0.183343 -1.139703 -0.161235
3.30969 6.22049 5.78889 -0.284487 1.627150 -0.532809
3.33047 2.36360 5.72184 -0.169705 0.227134 0.203326
5.93154 3.28757 4.36246 -0.142625 0.035001 0.110429
2.77650 5.23656 6.99978 0.110560 0.154981 -0.319460
5.09730 6.47459 4.04327 1.161033 -0.925997 -0.588549
3.30211 1.16819 6.62061 0.011184 0.214992 0.060440
2.15982 2.33768 4.80965 -0.124743 0.042908 -0.026988
6.63092 2.46650 3.28564 -0.392707 0.725236 0.020161
6.91632 3.31310 5.51350 -0.298538 0.408496 -0.226580
1.32321 5.19109 7.05468 -0.677062 0.144201 0.088278
3.40074 5.58957 8.26241 0.180965 0.241725 0.612916
3.89486 7.35892 3.99600 -0.295147 -0.184068 -0.326152
5.67672 6.88821 2.72175 0.297785 0.031697 0.176139
5.84375 6.79970 5.26533 0.308477 0.480855 0.095081
3.15331 7.18457 5.49679 -0.013089 -2.003827 0.941170
-----------------------------------------------------------------------------------
total drift: -0.003133 -0.003544 -0.002687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3524060679 eV
energy without entropy= -89.3669032805 energy(sigma->0) = -89.35723847
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.966 0.006 4.211
2 1.229 2.946 0.004 4.178
3 1.232 2.988 0.004 4.225
4 1.241 2.948 0.007 4.196
5 0.671 0.956 0.307 1.934
6 0.661 0.914 0.280 1.856
7 0.679 0.989 0.322 1.989
8 0.680 0.931 0.197 1.809
9 0.151 0.001 0.000 0.152
10 0.153 0.001 0.000 0.154
11 0.147 0.001 0.000 0.148
12 0.149 0.001 0.000 0.150
13 0.156 0.001 0.000 0.157
14 0.157 0.001 0.000 0.157
15 0.154 0.001 0.000 0.155
16 0.151 0.001 0.000 0.152
17 0.154 0.001 0.000 0.154
18 0.136 0.005 0.000 0.141
--------------------------------------------------
tot 9.14 15.65 1.13 25.92
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 154.305
User time (sec): 153.517
System time (sec): 0.788
Elapsed time (sec): 154.459
Maximum memory used (kb): 889204.
Average memory used (kb): N/A
Minor page faults: 153711
Major page faults: 0
Voluntary context switches: 2125