iterations/neb0_image06_iter215_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 06:31:44
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 0.475 0.227 0.486- 6 1.65 5 1.65
2 0.573 0.478 0.474- 8 1.63 6 1.63
3 0.299 0.352 0.652- 7 1.64 5 1.64
4 0.331 0.576 0.504- 7 1.66 8 1.72
5 0.331 0.217 0.566- 10 1.49 9 1.50 3 1.64 1 1.65
6 0.608 0.319 0.459- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.285 0.516 0.652- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.488 0.614 0.448- 16 1.48 17 1.51 2 1.63 4 1.72
9 0.334 0.103 0.664- 5 1.50
10 0.224 0.197 0.463- 5 1.49
11 0.652 0.295 0.320- 6 1.48
12 0.713 0.294 0.562- 6 1.49
13 0.146 0.547 0.694- 7 1.49
14 0.383 0.577 0.746- 7 1.48
15 0.388 0.810 0.530-
16 0.469 0.654 0.306- 8 1.48
17 0.588 0.714 0.501- 8 1.51
18 0.322 0.782 0.503-
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)
0.475104220 0.226904260 0.486307110
0.573404580 0.477798720 0.474209020
0.298814220 0.352410490 0.651823920
0.330587010 0.575978100 0.504418870
0.330964720 0.216545310 0.565770770
0.608473890 0.319385500 0.459457460
0.285471090 0.515859920 0.652206560
0.488028230 0.613787410 0.447775130
0.334365120 0.103391070 0.663678780
0.224187590 0.197386870 0.463176880
0.652410690 0.294971380 0.319806470
0.713021020 0.293711360 0.562403860
0.145775040 0.547261950 0.694136600
0.382522350 0.576815480 0.745565450
0.388469610 0.809892210 0.529670640
0.468872190 0.653885800 0.306089060
0.587893390 0.714145170 0.501103750
0.321720960 0.782386920 0.503457790
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)
0.47510422 0.22690426 0.48630711
0.57340458 0.47779872 0.47420902
0.29881422 0.35241049 0.65182392
0.33058701 0.57597810 0.50441887
0.33096472 0.21654531 0.56577077
0.60847389 0.31938550 0.45945746
0.28547109 0.51585992 0.65220656
0.48802823 0.61378741 0.44777513
0.33436512 0.10339107 0.66367878
0.22418759 0.19738687 0.46317688
0.65241069 0.29497138 0.31980647
0.71302102 0.29371136 0.56240386
0.14577504 0.54726195 0.69413660
0.38252235 0.57681548 0.74556545
0.38846961 0.80989221 0.52967064
0.46887219 0.65388580 0.30608906
0.58789339 0.71414517 0.50110375
0.32172096 0.78238692 0.50345779
position of ions in cartesian coordinates (Angst):
4.75104220 2.26904260 4.86307110
5.73404580 4.77798720 4.74209020
2.98814220 3.52410490 6.51823920
3.30587010 5.75978100 5.04418870
3.30964720 2.16545310 5.65770770
6.08473890 3.19385500 4.59457460
2.85471090 5.15859920 6.52206560
4.88028230 6.13787410 4.47775130
3.34365120 1.03391070 6.63678780
2.24187590 1.97386870 4.63176880
6.52410690 2.94971380 3.19806470
7.13021020 2.93711360 5.62403860
1.45775040 5.47261950 6.94136600
3.82522350 5.76815480 7.45565450
3.88469610 8.09892210 5.29670640
4.68872190 6.53885800 3.06089060
5.87893390 7.14145170 5.01103750
3.21720960 7.82386920 5.03457790
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3705366E+03 (-0.1434717E+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 = 1150.32195150
-Hartree energ DENC = -2942.29099381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40714007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00614693
eigenvalues EBANDS = -270.62014033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.53662849 eV
energy without entropy = 370.54277542 energy(sigma->0) = 370.53867746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3663039E+03 (-0.3542250E+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 = 1150.32195150
-Hartree energ DENC = -2942.29099381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40714007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00229882
eigenvalues EBANDS = -636.93243841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.23277616 eV
energy without entropy = 4.23047734 energy(sigma->0) = 4.23200989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9970525E+02 (-0.9935665E+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 = 1150.32195150
-Hartree energ DENC = -2942.29099381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40714007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01783602
eigenvalues EBANDS = -736.65322507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47247330 eV
energy without entropy = -95.49030932 energy(sigma->0) = -95.47841864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4847618E+01 (-0.4833047E+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 = 1150.32195150
-Hartree energ DENC = -2942.29099381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40714007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02491482
eigenvalues EBANDS = -741.50792157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32009099 eV
energy without entropy = -100.34500582 energy(sigma->0) = -100.32839594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1007799E+00 (-0.1007241E+00)
number of electron 49.9999894 magnetization
augmentation part 2.6911063 magnetization
Broyden mixing:
rms(total) = 0.22522E+01 rms(broyden)= 0.22513E+01
rms(prec ) = 0.27541E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -2942.29099381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40714007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02456781
eigenvalues EBANDS = -741.60835443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42087086 eV
energy without entropy = -100.44543867 energy(sigma->0) = -100.42906013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8563325E+01 (-0.3045821E+01)
number of electron 49.9999908 magnetization
augmentation part 2.1250236 magnetization
Broyden mixing:
rms(total) = 0.11775E+01 rms(broyden)= 0.11772E+01
rms(prec ) = 0.13087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3043.77554497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11655228
PAW double counting = 3132.94638469 -3071.30842892
entropy T*S EENTRO = 0.01756201
eigenvalues EBANDS = -636.81117384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.85754605 eV
energy without entropy = -91.87510806 energy(sigma->0) = -91.86340006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8213657E+00 (-0.1759678E+00)
number of electron 49.9999910 magnetization
augmentation part 2.0343707 magnetization
Broyden mixing:
rms(total) = 0.48013E+00 rms(broyden)= 0.48006E+00
rms(prec ) = 0.58515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
1.1256 1.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3070.54032711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23057572
PAW double counting = 4815.36912961 -4753.85169068
entropy T*S EENTRO = 0.01576578
eigenvalues EBANDS = -611.21673639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03618039 eV
energy without entropy = -91.05194616 energy(sigma->0) = -91.04143565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3751618E+00 (-0.5461617E-01)
number of electron 49.9999909 magnetization
augmentation part 2.0568111 magnetization
Broyden mixing:
rms(total) = 0.16694E+00 rms(broyden)= 0.16693E+00
rms(prec ) = 0.22830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1887 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3085.91198126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45679003
PAW double counting = 5539.69827232 -5478.17754908
entropy T*S EENTRO = 0.01454781
eigenvalues EBANDS = -596.69820111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66101860 eV
energy without entropy = -90.67556640 energy(sigma->0) = -90.66586787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9018526E-01 (-0.1294898E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0576407 magnetization
Broyden mixing:
rms(total) = 0.42414E-01 rms(broyden)= 0.42392E-01
rms(prec ) = 0.87116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.3906 1.0888 1.0888 1.5631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3102.37644552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47154638
PAW double counting = 5841.52218435 -5780.05682374
entropy T*S EENTRO = 0.01432227
eigenvalues EBANDS = -581.10271978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57083333 eV
energy without entropy = -90.58515560 energy(sigma->0) = -90.57560742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1020722E-01 (-0.3710646E-02)
number of electron 49.9999910 magnetization
augmentation part 2.0489321 magnetization
Broyden mixing:
rms(total) = 0.28572E-01 rms(broyden)= 0.28562E-01
rms(prec ) = 0.54293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
2.5073 2.5073 0.9547 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3111.48837253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82539583
PAW double counting = 5857.53269406 -5796.07826553
entropy T*S EENTRO = 0.01453333
eigenvalues EBANDS = -572.32371396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56062611 eV
energy without entropy = -90.57515944 energy(sigma->0) = -90.56547056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4165814E-02 (-0.9463955E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0546471 magnetization
Broyden mixing:
rms(total) = 0.14535E-01 rms(broyden)= 0.14528E-01
rms(prec ) = 0.30536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
2.7352 1.8140 1.8140 0.9770 1.1651 1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3114.13596951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78886567
PAW double counting = 5777.08298814 -5715.58639770
entropy T*S EENTRO = 0.01464713
eigenvalues EBANDS = -569.68602835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56479193 eV
energy without entropy = -90.57943906 energy(sigma->0) = -90.56967430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2806598E-02 (-0.2604778E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0527530 magnetization
Broyden mixing:
rms(total) = 0.82008E-02 rms(broyden)= 0.81990E-02
rms(prec ) = 0.19132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7385
3.4649 2.5003 2.0106 1.1200 1.1200 0.9770 0.9770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3116.94905135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89243599
PAW double counting = 5801.92776566 -5740.43310019
entropy T*S EENTRO = 0.01457899
eigenvalues EBANDS = -566.97733032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56759853 eV
energy without entropy = -90.58217752 energy(sigma->0) = -90.57245819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3833793E-02 (-0.1381014E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0537048 magnetization
Broyden mixing:
rms(total) = 0.66136E-02 rms(broyden)= 0.66124E-02
rms(prec ) = 0.11418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7548
3.6475 2.3992 2.3992 0.9404 1.1319 1.1319 1.1942 1.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3118.44685936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88212408
PAW double counting = 5785.92270771 -5724.41714490
entropy T*S EENTRO = 0.01458851
eigenvalues EBANDS = -565.48395105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57143232 eV
energy without entropy = -90.58602083 energy(sigma->0) = -90.57629515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3748499E-02 (-0.1209886E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0526013 magnetization
Broyden mixing:
rms(total) = 0.43638E-02 rms(broyden)= 0.43602E-02
rms(prec ) = 0.71098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8730
5.3391 2.6824 2.2211 1.4574 0.9170 1.1012 1.1012 1.0187 1.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3119.34444323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90086058
PAW double counting = 5796.86811732 -5735.36758608
entropy T*S EENTRO = 0.01467915
eigenvalues EBANDS = -564.60391126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57518082 eV
energy without entropy = -90.58985997 energy(sigma->0) = -90.58007387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.1456317E-02 (-0.2604368E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0520389 magnetization
Broyden mixing:
rms(total) = 0.39497E-02 rms(broyden)= 0.39490E-02
rms(prec ) = 0.56261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
5.9807 2.7724 2.3610 1.8611 0.9619 0.9619 1.1084 1.1084 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3119.56441084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90204760
PAW double counting = 5799.15357685 -5737.65390449
entropy T*S EENTRO = 0.01464888
eigenvalues EBANDS = -564.38569783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57663713 eV
energy without entropy = -90.59128601 energy(sigma->0) = -90.58152009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.1550010E-02 (-0.4572812E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0525204 magnetization
Broyden mixing:
rms(total) = 0.20358E-02 rms(broyden)= 0.20330E-02
rms(prec ) = 0.29865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
6.8689 3.2402 2.6086 1.9854 1.2548 1.1420 1.1420 0.9603 0.9052 1.0437
1.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3119.55753788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89548060
PAW double counting = 5796.88992268 -5735.38916151
entropy T*S EENTRO = 0.01460673
eigenvalues EBANDS = -564.38860046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57818715 eV
energy without entropy = -90.59279388 energy(sigma->0) = -90.58305606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.6273152E-03 (-0.1013281E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0529121 magnetization
Broyden mixing:
rms(total) = 0.13354E-02 rms(broyden)= 0.13347E-02
rms(prec ) = 0.17293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0122
7.1858 3.5203 2.5734 2.1223 1.5831 1.1347 1.1347 0.9227 0.9914 0.9914
0.9930 0.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3119.47555914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89042710
PAW double counting = 5795.76882464 -5734.26753102
entropy T*S EENTRO = 0.01462043
eigenvalues EBANDS = -564.46669916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57881446 eV
energy without entropy = -90.59343489 energy(sigma->0) = -90.58368794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2415541E-03 (-0.2678901E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0528851 magnetization
Broyden mixing:
rms(total) = 0.83152E-03 rms(broyden)= 0.83141E-03
rms(prec ) = 0.10724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0863
7.4512 4.2951 2.5766 2.5766 1.8268 1.0417 1.0417 1.1535 1.1535 1.0755
1.0755 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3119.43658671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88846589
PAW double counting = 5795.18263228 -5733.68113201
entropy T*S EENTRO = 0.01461806
eigenvalues EBANDS = -564.50415622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57905601 eV
energy without entropy = -90.59367408 energy(sigma->0) = -90.58392870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1207862E-03 (-0.1677681E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0527370 magnetization
Broyden mixing:
rms(total) = 0.20950E-03 rms(broyden)= 0.20912E-03
rms(prec ) = 0.31694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0565
7.6584 4.3891 2.5975 2.5190 1.8665 1.0310 1.0310 1.4310 1.1558 1.1558
1.0695 1.0695 0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3119.43378327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88867177
PAW double counting = 5795.69109770 -5734.18983674
entropy T*S EENTRO = 0.01462359
eigenvalues EBANDS = -564.50705255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57917680 eV
energy without entropy = -90.59380039 energy(sigma->0) = -90.58405133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2974105E-04 (-0.7318636E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0526794 magnetization
Broyden mixing:
rms(total) = 0.33778E-03 rms(broyden)= 0.33758E-03
rms(prec ) = 0.42380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0862
7.8849 4.7323 2.7158 2.7158 2.2961 1.7927 1.0462 1.0462 1.1456 1.1456
1.0600 1.0600 0.8989 0.8989 0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3119.44684534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88950348
PAW double counting = 5796.17191328 -5734.67084368
entropy T*S EENTRO = 0.01462407
eigenvalues EBANDS = -564.49466104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57920654 eV
energy without entropy = -90.59383061 energy(sigma->0) = -90.58408123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1545381E-04 (-0.2350387E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0526688 magnetization
Broyden mixing:
rms(total) = 0.29589E-03 rms(broyden)= 0.29588E-03
rms(prec ) = 0.36573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0651
7.9740 4.9206 3.0005 2.6842 2.0694 1.8907 1.0336 1.0336 1.1831 1.1831
1.1207 1.1207 1.0016 1.0016 0.9291 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3119.44916184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88963607
PAW double counting = 5796.06852012 -5734.56748761
entropy T*S EENTRO = 0.01462292
eigenvalues EBANDS = -564.49245435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57922200 eV
energy without entropy = -90.59384491 energy(sigma->0) = -90.58409630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2040081E-05 (-0.1064907E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0526688 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.32195150
-Hartree energ DENC = -3119.44371703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88929494
PAW double counting = 5795.78957307 -5734.28842726
entropy T*S EENTRO = 0.01462068
eigenvalues EBANDS = -564.49767113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57922404 eV
energy without entropy = -90.59384471 energy(sigma->0) = -90.58409760
--------------------------------------------------------------------------------------------------------
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 -79.6680 2 -79.6915 3 -79.6908 4 -79.5022 5 -93.1337
6 -93.0977 7 -93.1183 8 -93.3066 9 -39.6111 10 -39.5799
11 -39.6758 12 -39.6557 13 -39.8168 14 -39.6356 15 -40.6425
16 -39.7130 17 -39.6437 18 -40.7543
E-fermi : -5.6756 XC(G=0): -2.5651 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2878 2.00000
2 -23.7949 2.00000
3 -23.6453 2.00000
4 -23.1241 2.00000
5 -14.2195 2.00000
6 -13.2032 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.677 -16.758 -0.038 -0.026 0.004 0.048 0.032 -0.005
-16.758 20.563 0.048 0.033 -0.005 -0.061 -0.041 0.006
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-0.026 0.033 0.010 -10.239 0.051 -0.013 12.646 -0.069
0.004 -0.005 -0.046 0.051 -10.347 0.061 -0.069 12.791
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total augmentation occupancy for first ion, spin component: 1
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0.136 0.124 2.272 -0.025 0.092 0.284 -0.014 0.063
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-0.006 -0.003 0.063 -0.070 0.419 0.018 -0.019 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 396.15641 1308.39326 -554.22986 -61.28713 -84.06672 -589.62563
Hartree 1041.07843 1739.11291 339.25017 -47.62459 -59.68242 -393.38451
E(xc) -204.27642 -203.83128 -204.98343 -0.05635 0.03447 -0.43400
Local -2010.21363 -3606.41957 -378.98932 108.22496 144.04069 968.20174
n-local 15.26648 14.26002 14.81751 1.34492 -1.30783 0.25656
augment 7.28467 6.98876 8.05135 -0.15729 0.13666 0.49578
Kinetic 741.00839 734.81758 765.59049 -2.83307 1.73158 15.44665
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1626116 0.8547338 -2.9600382 -2.3885490 0.8864372 0.9565903
in kB -9.8735966 1.3694350 -4.7425061 -3.8268791 1.4202296 1.5326274
external PRESSURE = -4.4155559 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
-----------------------------------------------------------------------------------------------
-.471E+02 0.190E+03 0.784E+02 0.487E+02 -.206E+03 -.889E+02 -.162E+01 0.155E+02 0.106E+02 0.300E-05 -.231E-03 -.295E-04
-.183E+03 -.631E+02 0.254E+02 0.194E+03 0.679E+02 -.165E+02 -.108E+02 -.498E+01 -.910E+01 -.316E-04 0.238E-03 0.452E-04
0.116E+03 0.690E+02 -.175E+03 -.120E+03 -.746E+02 0.192E+03 0.387E+01 0.555E+01 -.165E+02 -.154E-03 -.344E-04 0.458E-03
0.150E+03 -.118E+03 0.934E+02 -.167E+03 0.123E+03 -.112E+03 0.177E+02 -.436E+01 0.185E+02 0.392E-03 0.843E-04 0.178E-03
0.101E+03 0.155E+03 -.997E+01 -.104E+03 -.157E+03 0.984E+01 0.256E+01 0.219E+01 0.734E-01 -.159E-04 0.174E-03 0.229E-03
-.172E+03 0.799E+02 0.532E+02 0.175E+03 -.799E+02 -.541E+02 -.279E+01 -.101E+00 0.936E+00 -.794E-04 0.347E-04 0.294E-04
0.100E+03 -.904E+02 -.142E+03 -.991E+02 0.925E+02 0.145E+03 -.727E+00 -.222E+01 -.280E+01 0.287E-04 -.386E-03 0.327E-03
-.545E+02 -.158E+03 0.827E+02 0.589E+02 0.159E+03 -.865E+02 -.497E+01 -.122E+01 0.382E+01 0.199E-03 0.395E-04 -.487E-04
0.775E+01 0.401E+02 -.316E+02 -.763E+01 -.423E+02 0.335E+02 -.549E-01 0.236E+01 -.206E+01 -.115E-04 -.239E-04 0.308E-04
0.412E+02 0.211E+02 0.304E+02 -.434E+02 -.215E+02 -.325E+02 0.225E+01 0.398E+00 0.216E+01 -.476E-05 -.139E-04 0.113E-04
-.278E+02 0.148E+02 0.470E+02 0.288E+02 -.154E+02 -.500E+02 -.926E+00 0.500E+00 0.302E+01 0.117E-04 -.118E-04 -.394E-04
-.448E+02 0.156E+02 -.259E+02 0.470E+02 -.162E+02 0.280E+02 -.223E+01 0.496E+00 -.221E+01 0.129E-04 0.627E-05 0.205E-04
0.464E+02 -.167E+02 -.239E+02 -.493E+02 0.175E+02 0.245E+02 0.296E+01 -.629E+00 -.962E+00 0.647E-05 -.273E-04 0.643E-04
-.165E+02 -.256E+02 -.490E+02 0.187E+02 0.268E+02 0.514E+02 -.211E+01 -.135E+01 -.200E+01 -.289E-05 -.338E-05 0.512E-04
-.127E+02 -.342E+02 -.104E+02 0.164E+02 0.365E+02 0.120E+02 -.412E+01 -.183E+01 -.174E+01 0.112E-04 0.483E-04 0.537E-05
-.135E+01 -.233E+02 0.509E+02 0.822E+00 0.240E+02 -.540E+02 0.384E+00 -.917E+00 0.304E+01 0.221E-04 0.423E-04 -.300E-04
-.353E+02 -.387E+02 -.772E+01 0.367E+02 0.406E+02 0.905E+01 -.213E+01 -.192E+01 -.942E+00 -.387E-04 0.146E-04 -.208E-04
0.309E+02 -.269E+02 0.910E+01 -.348E+02 0.257E+02 -.105E+02 0.433E+01 0.176E+01 0.161E+01 0.465E-04 0.723E-04 0.158E-04
-----------------------------------------------------------------------------------------------
-.160E+01 -.927E+01 -.547E+01 -.995E-13 -.284E-13 0.604E-13 0.158E+01 0.924E+01 0.545E+01 0.394E-03 0.231E-04 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75104 2.26904 4.86307 -0.048852 -0.048997 0.159136
5.73405 4.77799 4.74209 0.200611 -0.169870 -0.158503
2.98814 3.52410 6.51824 -0.004097 -0.021410 0.130296
3.30587 5.75978 5.04419 0.811971 -0.030475 -0.198599
3.30965 2.16545 5.65771 -0.008405 -0.148510 -0.055580
6.08474 3.19386 4.59457 -0.071143 -0.107261 0.011109
2.85471 5.15860 6.52207 0.254676 -0.057893 -0.111841
4.88028 6.13787 4.47775 -0.581193 -0.139080 0.016955
3.34365 1.03391 6.63679 0.066398 0.113304 -0.147286
2.24188 1.97387 4.63177 0.074619 -0.020988 0.045232
6.52411 2.94971 3.19806 0.096116 -0.137536 -0.002677
7.13021 2.93711 5.62404 -0.016302 -0.176568 -0.088228
1.45775 5.47262 6.94137 0.061343 0.108510 -0.316165
3.82522 5.76815 7.45565 0.091963 -0.064751 0.386932
3.88470 8.09892 5.29671 -0.477337 0.478963 -0.145541
4.68872 6.53886 3.06089 -0.142553 -0.208597 -0.082576
5.87893 7.14145 5.01104 -0.737787 -0.005719 0.388316
3.21721 7.82387 5.03458 0.429970 0.636877 0.169020
-----------------------------------------------------------------------------------
total drift: -0.024391 -0.021866 -0.021819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5792240356 eV
energy without entropy= -90.5938447148 energy(sigma->0) = -90.58409760
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.971 0.005 4.212
2 1.235 2.992 0.005 4.231
3 1.235 2.978 0.005 4.218
4 1.245 2.935 0.006 4.185
5 0.671 0.949 0.304 1.924
6 0.673 0.960 0.312 1.946
7 0.673 0.960 0.303 1.936
8 0.670 0.928 0.285 1.883
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.16 15.68 1.22 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.969
User time (sec): 157.229
System time (sec): 0.740
Elapsed time (sec): 158.252
Maximum memory used (kb): 884108.
Average memory used (kb): N/A
Minor page faults: 131811
Major page faults: 0
Voluntary context switches: 3535