iterations/neb0_image08_iter282_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 09:40:07
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 0.474 0.213 0.494- 5 1.64 6 1.64
2 0.585 0.453 0.429- 6 1.64 8 1.64
3 0.316 0.353 0.666- 5 1.64 7 1.64
4 0.362 0.577 0.521- 8 1.65 7 1.65
5 0.334 0.215 0.579- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.612 0.293 0.453- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.297 0.516 0.659- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.506 0.596 0.444- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.336 0.103 0.676- 5 1.48
10 0.222 0.204 0.482- 5 1.48
11 0.663 0.237 0.327- 6 1.48
12 0.710 0.278 0.564- 6 1.48
13 0.152 0.549 0.660- 7 1.49
14 0.368 0.575 0.776- 7 1.49
15 0.317 0.916 0.472- 18 0.75
16 0.477 0.650 0.308- 8 1.49
17 0.593 0.689 0.521- 8 1.49
18 0.287 0.853 0.500- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474036980 0.213326020 0.493615670
0.585004670 0.453098060 0.429312300
0.316375210 0.353070160 0.666177480
0.361848070 0.577017240 0.520573930
0.333773030 0.214870910 0.579096470
0.611892140 0.293310650 0.453412550
0.296860970 0.516175050 0.659196460
0.506136280 0.596230660 0.443935190
0.335577700 0.103301350 0.676346290
0.222405880 0.203698270 0.481548250
0.663273300 0.237288070 0.326575350
0.709893270 0.278456120 0.563795680
0.151853290 0.549035570 0.659670650
0.367617350 0.575370530 0.775634530
0.317034730 0.916101580 0.472451330
0.476952240 0.650040580 0.308327260
0.593003700 0.689366070 0.521468530
0.286547330 0.852760950 0.499919850
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)
0.47403698 0.21332602 0.49361567
0.58500467 0.45309806 0.42931230
0.31637521 0.35307016 0.66617748
0.36184807 0.57701724 0.52057393
0.33377303 0.21487091 0.57909647
0.61189214 0.29331065 0.45341255
0.29686097 0.51617505 0.65919646
0.50613628 0.59623066 0.44393519
0.33557770 0.10330135 0.67634629
0.22240588 0.20369827 0.48154825
0.66327330 0.23728807 0.32657535
0.70989327 0.27845612 0.56379568
0.15185329 0.54903557 0.65967065
0.36761735 0.57537053 0.77563453
0.31703473 0.91610158 0.47245133
0.47695224 0.65004058 0.30832726
0.59300370 0.68936607 0.52146853
0.28654733 0.85276095 0.49991985
position of ions in cartesian coordinates (Angst):
4.74036980 2.13326020 4.93615670
5.85004670 4.53098060 4.29312300
3.16375210 3.53070160 6.66177480
3.61848070 5.77017240 5.20573930
3.33773030 2.14870910 5.79096470
6.11892140 2.93310650 4.53412550
2.96860970 5.16175050 6.59196460
5.06136280 5.96230660 4.43935190
3.35577700 1.03301350 6.76346290
2.22405880 2.03698270 4.81548250
6.63273300 2.37288070 3.26575350
7.09893270 2.78456120 5.63795680
1.51853290 5.49035570 6.59670650
3.67617350 5.75370530 7.75634530
3.17034730 9.16101580 4.72451330
4.76952240 6.50040580 3.08327260
5.93003700 6.89366070 5.21468530
2.86547330 8.52760950 4.99919850
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4061 (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) : 0.3746211E+03 (-0.1428587E+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 = 1080.48432505
-Hartree energ DENC = -2871.35790040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10691099
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00254374
eigenvalues EBANDS = -267.33958713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.62111025 eV
energy without entropy = 374.61856651 energy(sigma->0) = 374.62026233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3703752E+03 (-0.3580710E+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 = 1080.48432505
-Hartree energ DENC = -2871.35790040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10691099
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00391674
eigenvalues EBANDS = -637.71615766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.24591272 eV
energy without entropy = 4.24199598 energy(sigma->0) = 4.24460714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1005860E+03 (-0.1002524E+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 = 1080.48432505
-Hartree energ DENC = -2871.35790040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10691099
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01370070
eigenvalues EBANDS = -738.31194178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.34008745 eV
energy without entropy = -96.35378815 energy(sigma->0) = -96.34465435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4888829E+01 (-0.4877462E+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 = 1080.48432505
-Hartree energ DENC = -2871.35790040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10691099
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01678124
eigenvalues EBANDS = -743.20385114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22891627 eV
energy without entropy = -101.24569751 energy(sigma->0) = -101.23451001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9689526E-01 (-0.9685487E-01)
number of electron 49.9999908 magnetization
augmentation part 2.7010869 magnetization
Broyden mixing:
rms(total) = 0.22728E+01 rms(broyden)= 0.22718E+01
rms(prec ) = 0.27751E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -2871.35790040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10691099
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01652659
eigenvalues EBANDS = -743.30049175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32581152 eV
energy without entropy = -101.34233811 energy(sigma->0) = -101.33132039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8668051E+01 (-0.3077029E+01)
number of electron 49.9999922 magnetization
augmentation part 2.1337687 magnetization
Broyden mixing:
rms(total) = 0.11907E+01 rms(broyden)= 0.11904E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
1.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -2973.13984223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94659573
PAW double counting = 3161.95778575 -3100.35343260
entropy T*S EENTRO = 0.01774664
eigenvalues EBANDS = -638.20609046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65776092 eV
energy without entropy = -92.67550757 energy(sigma->0) = -92.66367647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8708096E+00 (-0.1703206E+00)
number of electron 49.9999923 magnetization
augmentation part 2.0478093 magnetization
Broyden mixing:
rms(total) = 0.47980E+00 rms(broyden)= 0.47974E+00
rms(prec ) = 0.58306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
1.1134 1.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -2999.54358784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13815129
PAW double counting = 4887.88150830 -4826.40805268
entropy T*S EENTRO = 0.01533610
eigenvalues EBANDS = -612.98978278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78695136 eV
energy without entropy = -91.80228746 energy(sigma->0) = -91.79206339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3744536E+00 (-0.5503175E-01)
number of electron 49.9999922 magnetization
augmentation part 2.0663745 magnetization
Broyden mixing:
rms(total) = 0.16094E+00 rms(broyden)= 0.16093E+00
rms(prec ) = 0.21927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1893 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3015.15117800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44944784
PAW double counting = 5669.51259346 -5608.05276430
entropy T*S EENTRO = 0.01373658
eigenvalues EBANDS = -598.30380962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41249780 eV
energy without entropy = -91.42623438 energy(sigma->0) = -91.41707666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7942337E-01 (-0.1285976E-01)
number of electron 49.9999922 magnetization
augmentation part 2.0689421 magnetization
Broyden mixing:
rms(total) = 0.42034E-01 rms(broyden)= 0.42013E-01
rms(prec ) = 0.84607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
2.4451 1.1004 1.1004 1.6701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3030.68451754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44014310
PAW double counting = 5964.55909044 -5903.15280114
entropy T*S EENTRO = 0.01358036
eigenvalues EBANDS = -583.62804591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33307443 eV
energy without entropy = -91.34665479 energy(sigma->0) = -91.33760122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8405616E-02 (-0.4463851E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0580984 magnetization
Broyden mixing:
rms(total) = 0.30421E-01 rms(broyden)= 0.30409E-01
rms(prec ) = 0.53074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
2.5056 2.5056 0.9512 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3040.59260735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83485391
PAW double counting = 5981.85165583 -5920.46142888
entropy T*S EENTRO = 0.01389598
eigenvalues EBANDS = -574.09051456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32466882 eV
energy without entropy = -91.33856479 energy(sigma->0) = -91.32930081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4779050E-02 (-0.1404980E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0659867 magnetization
Broyden mixing:
rms(total) = 0.15413E-01 rms(broyden)= 0.15405E-01
rms(prec ) = 0.30081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6820
2.8446 2.0067 2.0067 0.9371 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3041.77674743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73201798
PAW double counting = 5894.80071912 -5833.36146774
entropy T*S EENTRO = 0.01390723
eigenvalues EBANDS = -572.85735327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32944787 eV
energy without entropy = -91.34335510 energy(sigma->0) = -91.33408361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2971246E-02 (-0.2850351E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0659968 magnetization
Broyden mixing:
rms(total) = 0.11088E-01 rms(broyden)= 0.11088E-01
rms(prec ) = 0.19000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8309
3.8145 2.5259 2.1598 1.1672 1.1672 0.9317 1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3044.81510160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83900254
PAW double counting = 5918.77723023 -5857.33678529
entropy T*S EENTRO = 0.01387654
eigenvalues EBANDS = -569.93011778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33241911 eV
energy without entropy = -91.34629565 energy(sigma->0) = -91.33704463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3785795E-02 (-0.2557436E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0622429 magnetization
Broyden mixing:
rms(total) = 0.55387E-02 rms(broyden)= 0.55329E-02
rms(prec ) = 0.93230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8394
4.2234 2.4114 2.2994 1.4529 0.9522 1.0697 1.1531 1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3046.72151162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86937462
PAW double counting = 5923.32473528 -5861.88819791
entropy T*S EENTRO = 0.01394582
eigenvalues EBANDS = -568.05402734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33620491 eV
energy without entropy = -91.35015072 energy(sigma->0) = -91.34085351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3249349E-02 (-0.8848263E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0640428 magnetization
Broyden mixing:
rms(total) = 0.27389E-02 rms(broyden)= 0.27363E-02
rms(prec ) = 0.49169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9745
5.7342 2.6899 2.4085 1.7546 1.1157 1.1157 0.9150 1.0186 1.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3046.86398868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85209795
PAW double counting = 5920.87515206 -5859.43525649
entropy T*S EENTRO = 0.01401052
eigenvalues EBANDS = -567.90094587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33945426 eV
energy without entropy = -91.35346478 energy(sigma->0) = -91.34412443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1336931E-02 (-0.1740067E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0635351 magnetization
Broyden mixing:
rms(total) = 0.20260E-02 rms(broyden)= 0.20254E-02
rms(prec ) = 0.33501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
6.0180 2.7382 2.0939 2.0939 1.1407 1.1407 0.9437 0.9437 1.0668 1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3047.11680588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85865262
PAW double counting = 5924.11022490 -5862.67298332
entropy T*S EENTRO = 0.01400647
eigenvalues EBANDS = -567.65336222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34079119 eV
energy without entropy = -91.35479766 energy(sigma->0) = -91.34546001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.9247715E-03 (-0.1467845E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0637168 magnetization
Broyden mixing:
rms(total) = 0.11398E-02 rms(broyden)= 0.11384E-02
rms(prec ) = 0.20032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
6.8827 3.2055 2.5123 2.0278 1.2556 1.1576 1.1576 0.9520 0.9520 1.0370
1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3047.01794714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85027323
PAW double counting = 5920.37092610 -5858.93204849
entropy T*S EENTRO = 0.01396531
eigenvalues EBANDS = -567.74636122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34171596 eV
energy without entropy = -91.35568127 energy(sigma->0) = -91.34637106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.5282140E-03 (-0.4622096E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0635860 magnetization
Broyden mixing:
rms(total) = 0.11545E-02 rms(broyden)= 0.11544E-02
rms(prec ) = 0.15571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9666
7.0517 3.3437 2.5375 2.0630 1.6451 1.1452 1.1452 0.9686 0.9686 0.9415
0.9415 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3047.05009485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85186494
PAW double counting = 5921.83841006 -5860.40009438
entropy T*S EENTRO = 0.01397283
eigenvalues EBANDS = -567.71577902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34224417 eV
energy without entropy = -91.35621701 energy(sigma->0) = -91.34690178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1416600E-03 (-0.1321362E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0636108 magnetization
Broyden mixing:
rms(total) = 0.62029E-03 rms(broyden)= 0.62015E-03
rms(prec ) = 0.87028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0888
7.4765 4.2080 2.5714 2.5714 1.7935 1.0899 1.0899 1.1597 1.1597 1.1422
1.0058 0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3047.02529620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85065028
PAW double counting = 5920.81367032 -5859.37506508
entropy T*S EENTRO = 0.01398397
eigenvalues EBANDS = -567.73980538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34238583 eV
energy without entropy = -91.35636981 energy(sigma->0) = -91.34704716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.1534784E-03 (-0.2786946E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0635454 magnetization
Broyden mixing:
rms(total) = 0.44213E-03 rms(broyden)= 0.44158E-03
rms(prec ) = 0.57541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0364
7.5825 4.4499 2.5619 2.5619 1.8444 1.0884 1.0884 1.1629 1.1629 1.2565
0.9710 0.9558 0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3047.00462508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84989323
PAW double counting = 5920.29347241 -5858.85487461
entropy T*S EENTRO = 0.01399388
eigenvalues EBANDS = -567.75987539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34253931 eV
energy without entropy = -91.35653319 energy(sigma->0) = -91.34720394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1478279E-04 (-0.1940413E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0635152 magnetization
Broyden mixing:
rms(total) = 0.26299E-03 rms(broyden)= 0.26296E-03
rms(prec ) = 0.35162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0446
7.7345 4.5973 2.6609 2.5360 1.9513 1.2370 1.2370 1.2407 1.2407 1.1709
1.1709 1.0748 0.9089 0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3047.01581494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85060581
PAW double counting = 5920.70092847 -5859.26247120
entropy T*S EENTRO = 0.01398788
eigenvalues EBANDS = -567.74926637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34255409 eV
energy without entropy = -91.35654197 energy(sigma->0) = -91.34721672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1960119E-04 (-0.5523015E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0634515 magnetization
Broyden mixing:
rms(total) = 0.25665E-03 rms(broyden)= 0.25627E-03
rms(prec ) = 0.33030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0389
7.8811 4.8760 2.9275 2.5299 2.0359 1.9488 1.1891 1.1891 1.1219 1.1219
1.0348 1.0348 0.9521 0.9521 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3047.02360444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85111238
PAW double counting = 5920.78065565 -5859.34233016
entropy T*S EENTRO = 0.01397991
eigenvalues EBANDS = -567.74186329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34257370 eV
energy without entropy = -91.35655361 energy(sigma->0) = -91.34723367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4392072E-05 (-0.1053069E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0634515 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.48432505
-Hartree energ DENC = -3047.01958693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85083764
PAW double counting = 5920.68837520 -5859.24999624
entropy T*S EENTRO = 0.01398331
eigenvalues EBANDS = -567.74566732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34257809 eV
energy without entropy = -91.35656140 energy(sigma->0) = -91.34723919
--------------------------------------------------------------------------------------------------------
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 -79.7258 2 -79.7408 3 -79.7527 4 -79.7645 5 -93.1324
6 -93.1400 7 -93.1866 8 -93.1622 9 -39.6813 10 -39.6645
11 -39.6893 12 -39.6480 13 -39.7517 14 -39.7162 15 -40.4159
16 -39.6537 17 -39.6414 18 -40.4197
E-fermi : -5.6938 XC(G=0): -2.5922 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3470 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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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
13.686 -16.770 -0.039 -0.022 0.001 0.049 0.028 -0.001
-16.770 20.578 0.049 0.028 -0.001 -0.062 -0.035 0.002
-0.039 0.049 -10.254 0.009 -0.036 12.667 -0.012 0.049
-0.022 0.028 0.009 -10.256 0.061 -0.012 12.670 -0.081
0.001 -0.001 -0.036 0.061 -10.359 0.049 -0.081 12.807
0.049 -0.062 12.667 -0.012 0.049 -15.568 0.016 -0.065
0.028 -0.035 -0.012 12.670 -0.081 0.016 -15.571 0.109
-0.001 0.002 0.049 -0.081 12.807 -0.065 0.109 -15.756
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.136 0.075 -0.005 0.055 0.030 -0.002
0.575 0.140 0.127 0.071 -0.004 0.025 0.014 -0.001
0.136 0.127 2.256 -0.024 0.072 0.275 -0.014 0.050
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-0.002 -0.001 0.050 -0.082 0.421 0.014 -0.023 0.080
------------------------ 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 252.57256 1264.91584 -437.00615 -71.04637 -77.23062 -690.82093
Hartree 922.86741 1703.54017 420.60518 -52.35430 -49.51255 -448.37641
E(xc) -204.57497 -203.94329 -204.99571 0.01304 -0.10863 -0.59829
Local -1752.33115 -3523.86739 -577.21206 123.98310 122.50102 1115.97436
n-local 15.04993 13.64019 15.73964 -0.24372 0.18756 0.70613
augment 7.53570 6.96948 8.05702 0.04135 0.09727 0.74734
Kinetic 748.48675 728.55591 764.61649 -0.42514 4.25848 22.36568
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8607137 -2.6560374 -2.6625432 -0.0320504 0.1925305 -0.0021097
in kB -4.5833707 -4.2554429 -4.2658664 -0.0513504 0.3084679 -0.0033801
external PRESSURE = -4.3682267 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.183E+03 0.638E+02 0.346E+02 -.199E+03 -.727E+02 -.439E+00 0.159E+02 0.897E+01 0.618E-04 -.338E-03 -.257E-03
-.163E+03 -.519E+02 0.107E+03 0.173E+03 0.553E+02 -.115E+03 -.105E+02 -.333E+01 0.790E+01 0.665E-04 0.144E-03 -.225E-03
0.932E+02 0.522E+02 -.185E+03 -.927E+02 -.572E+02 0.203E+03 -.391E+00 0.515E+01 -.186E+02 -.147E-03 0.881E-04 -.637E-04
0.112E+03 -.147E+03 0.522E+02 -.127E+03 0.155E+03 -.643E+02 0.155E+02 -.810E+01 0.121E+02 0.215E-03 0.259E-03 0.215E-04
0.110E+03 0.140E+03 -.202E+02 -.113E+03 -.142E+03 0.203E+02 0.261E+01 0.251E+01 -.496E-01 0.286E-03 -.462E-03 -.383E-03
-.163E+03 0.843E+02 0.405E+02 0.167E+03 -.859E+02 -.407E+02 -.351E+01 0.156E+01 0.227E+00 -.409E-03 0.529E-03 -.102E-03
0.102E+03 -.947E+02 -.132E+03 -.103E+03 0.968E+02 0.134E+03 0.110E+01 -.205E+01 -.237E+01 0.117E-05 0.526E-03 0.103E-03
-.685E+02 -.152E+03 0.756E+02 0.696E+02 0.155E+03 -.765E+02 -.102E+01 -.325E+01 0.846E+00 0.314E-03 -.529E-03 -.100E-03
0.868E+01 0.396E+02 -.337E+02 -.863E+01 -.421E+02 0.359E+02 -.390E-01 0.244E+01 -.214E+01 -.381E-05 -.662E-04 -.126E-04
0.441E+02 0.172E+02 0.279E+02 -.466E+02 -.175E+02 -.300E+02 0.239E+01 0.241E+00 0.210E+01 0.282E-04 -.288E-04 0.617E-06
-.286E+02 0.233E+02 0.419E+02 0.298E+02 -.246E+02 -.448E+02 -.113E+01 0.121E+01 0.279E+01 -.267E-04 0.130E-04 -.182E-04
-.440E+02 0.130E+02 -.287E+02 0.462E+02 -.133E+02 0.312E+02 -.211E+01 0.321E+00 -.237E+01 -.274E-04 0.314E-04 -.385E-05
0.497E+02 -.173E+02 -.124E+02 -.528E+02 0.180E+02 0.124E+02 0.312E+01 -.705E+00 -.161E-01 0.206E-04 0.214E-04 0.554E-04
-.997E+01 -.252E+02 -.483E+02 0.115E+02 0.265E+02 0.508E+02 -.152E+01 -.128E+01 -.250E+01 -.715E-05 0.550E-04 0.278E-04
0.128E+01 -.140E+02 0.139E+02 0.688E+00 0.181E+02 -.157E+02 -.201E+01 -.417E+01 0.183E+01 0.380E-04 -.228E-04 0.327E-04
0.186E+01 -.268E+02 0.477E+02 -.248E+01 0.279E+02 -.505E+02 0.630E+00 -.116E+01 0.291E+01 0.360E-04 -.238E-05 0.146E-05
-.339E+02 -.377E+02 -.157E+02 0.357E+02 0.396E+02 0.174E+02 -.184E+01 -.198E+01 -.163E+01 -.584E-04 -.243E-04 -.333E-04
0.202E+02 0.715E+01 -.359E+01 -.222E+02 -.113E+02 0.535E+01 0.203E+01 0.420E+01 -.181E+01 0.724E-04 0.368E-04 0.146E-04
-----------------------------------------------------------------------------------------------
-.284E+01 -.756E+01 -.821E+01 -.171E-12 0.195E-13 -.515E-13 0.282E+01 0.755E+01 0.822E+01 0.459E-03 0.229E-03 -.941E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74037 2.13326 4.93616 0.040827 0.077812 -0.012492
5.85005 4.53098 4.29312 -0.091137 0.093501 0.009558
3.16375 3.53070 6.66177 0.036032 0.125768 0.017662
3.61848 5.77017 5.20574 -0.055882 -0.054946 0.041608
3.33773 2.14871 5.79096 -0.018412 -0.021031 0.001203
6.11892 2.93311 4.53413 -0.034920 0.029155 0.018760
2.96861 5.16175 6.59196 -0.007291 0.011233 0.003757
5.06136 5.96231 4.43935 0.116730 0.059047 -0.117152
3.35578 1.03301 6.76346 0.008782 -0.068759 0.030601
2.22406 2.03698 4.81548 -0.070968 -0.037966 -0.039046
6.63273 2.37288 3.26575 0.007697 -0.097565 -0.088976
7.09893 2.78456 5.63796 0.069047 -0.009391 0.077289
1.51853 5.49036 6.59671 0.016812 -0.003112 -0.033721
3.67617 5.75371 7.75635 0.005566 -0.010830 0.070700
3.17035 9.16102 4.72451 -0.048195 -0.106549 0.025462
4.76952 6.50041 3.08327 0.006698 -0.050823 0.035245
5.93004 6.89366 5.21469 -0.029981 -0.036458 0.020458
2.86547 8.52761 4.99920 0.048595 0.100913 -0.060915
-----------------------------------------------------------------------------------
total drift: -0.018479 -0.011899 0.007098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3425780874 eV
energy without entropy= -91.3565613952 energy(sigma->0) = -91.34723919
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.232 2.983 0.004 4.220
3 1.236 2.974 0.005 4.215
4 1.238 2.969 0.005 4.212
5 0.674 0.959 0.308 1.941
6 0.672 0.958 0.310 1.940
7 0.673 0.958 0.304 1.935
8 0.672 0.954 0.306 1.933
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.270
User time (sec): 157.458
System time (sec): 0.812
Elapsed time (sec): 158.432
Maximum memory used (kb): 891380.
Average memory used (kb): N/A
Minor page faults: 152644
Major page faults: 0
Voluntary context switches: 2353