./iterations/neb0_image01_iter217_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 06:37:24
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 0.464 0.257 0.478- 5 1.64 6 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.324 0.374 0.677- 5 1.64 7 1.65
4 0.269 0.638 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.539 0.640 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.123 0.644- 5 1.49
10 0.210 0.259 0.477- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.109 0.494 0.750- 7 1.49
14 0.324 0.542 0.862- 7 1.49
15 0.403 0.679 0.314- 8 1.49
16 0.643 0.707 0.277- 8 1.49
17 0.555 0.685 0.503- 8 1.50
18 0.357 0.677 0.611- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463715610 0.256559110 0.477950400
0.556099370 0.477049440 0.351128340
0.323540630 0.374012110 0.676589350
0.269334970 0.638102920 0.626470390
0.327250260 0.250735870 0.568612940
0.596974780 0.337030380 0.426486020
0.254998180 0.512866990 0.733117760
0.539033530 0.640462120 0.360885090
0.328818910 0.122775410 0.644184750
0.210073060 0.259494470 0.477061830
0.665619010 0.250402850 0.327592070
0.683713250 0.368586900 0.543496770
0.108612890 0.494147950 0.750264780
0.324286750 0.542225820 0.861561560
0.403189280 0.678641040 0.313676870
0.642849560 0.707213410 0.277383540
0.554848540 0.685352780 0.503342250
0.357127340 0.676858240 0.611253150
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)
0.46371561 0.25655911 0.47795040
0.55609937 0.47704944 0.35112834
0.32354063 0.37401211 0.67658935
0.26933497 0.63810292 0.62647039
0.32725026 0.25073587 0.56861294
0.59697478 0.33703038 0.42648602
0.25499818 0.51286699 0.73311776
0.53903353 0.64046212 0.36088509
0.32881891 0.12277541 0.64418475
0.21007306 0.25949447 0.47706183
0.66561901 0.25040285 0.32759207
0.68371325 0.36858690 0.54349677
0.10861289 0.49414795 0.75026478
0.32428675 0.54222582 0.86156156
0.40318928 0.67864104 0.31367687
0.64284956 0.70721341 0.27738354
0.55484854 0.68535278 0.50334225
0.35712734 0.67685824 0.61125315
position of ions in cartesian coordinates (Angst):
4.63715610 2.56559110 4.77950400
5.56099370 4.77049440 3.51128340
3.23540630 3.74012110 6.76589350
2.69334970 6.38102920 6.26470390
3.27250260 2.50735870 5.68612940
5.96974780 3.37030380 4.26486020
2.54998180 5.12866990 7.33117760
5.39033530 6.40462120 3.60885090
3.28818910 1.22775410 6.44184750
2.10073060 2.59494470 4.77061830
6.65619010 2.50402850 3.27592070
6.83713250 3.68586900 5.43496770
1.08612890 4.94147950 7.50264780
3.24286750 5.42225820 8.61561560
4.03189280 6.78641040 3.13676870
6.42849560 7.07213410 2.77383540
5.54848540 6.85352780 5.03342250
3.57127340 6.76858240 6.11253150
--------------------------------------------------------------------------------------------------------
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 1336
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3656509E+03 (-0.1429923E+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 = 837.34039961
-Hartree energ DENC = -2631.80448489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85104673
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00105049
eigenvalues EBANDS = -272.46189420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.65093572 eV
energy without entropy = 365.64988523 energy(sigma->0) = 365.65058556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624037E+03 (-0.3493821E+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 = 837.34039961
-Hartree energ DENC = -2631.80448489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85104673
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00190604
eigenvalues EBANDS = -634.86641530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24727018 eV
energy without entropy = 3.24536414 energy(sigma->0) = 3.24663483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9867355E+02 (-0.9832863E+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 = 837.34039961
-Hartree energ DENC = -2631.80448489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85104673
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02086318
eigenvalues EBANDS = -733.55892221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42627960 eV
energy without entropy = -95.44714278 energy(sigma->0) = -95.43323399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4802639E+01 (-0.4790907E+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 = 837.34039961
-Hartree energ DENC = -2631.80448489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85104673
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03077626
eigenvalues EBANDS = -738.37147406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22891836 eV
energy without entropy = -100.25969462 energy(sigma->0) = -100.23917712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9582628E-01 (-0.9577556E-01)
number of electron 49.9999905 magnetization
augmentation part 2.6720234 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.27318E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2631.80448489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85104673
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03034189
eigenvalues EBANDS = -738.46686596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32474464 eV
energy without entropy = -100.35508653 energy(sigma->0) = -100.33485860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8630832E+01 (-0.3094358E+01)
number of electron 49.9999918 magnetization
augmentation part 2.1090372 magnetization
Broyden mixing:
rms(total) = 0.11674E+01 rms(broyden)= 0.11670E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2734.74871925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62268416
PAW double counting = 3105.70128028 -3044.11495742
entropy T*S EENTRO = 0.02300526
eigenvalues EBANDS = -632.15275643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69391259 eV
energy without entropy = -91.71691785 energy(sigma->0) = -91.70158101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8058120E+00 (-0.1830603E+00)
number of electron 49.9999920 magnetization
augmentation part 2.0222279 magnetization
Broyden mixing:
rms(total) = 0.48384E+00 rms(broyden)= 0.48377E+00
rms(prec ) = 0.58894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
1.1415 1.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2760.86405232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71383374
PAW double counting = 4730.70048996 -4669.22464690
entropy T*S EENTRO = 0.02074285
eigenvalues EBANDS = -607.21001871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88810057 eV
energy without entropy = -90.90884342 energy(sigma->0) = -90.89501485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3759657E+00 (-0.5526012E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0453407 magnetization
Broyden mixing:
rms(total) = 0.16727E+00 rms(broyden)= 0.16725E+00
rms(prec ) = 0.22651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2043 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2775.70565149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95180329
PAW double counting = 5446.99778334 -5385.52356508
entropy T*S EENTRO = 0.01889682
eigenvalues EBANDS = -593.22695258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51213490 eV
energy without entropy = -90.53103172 energy(sigma->0) = -90.51843384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8269574E-01 (-0.1335256E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0486383 magnetization
Broyden mixing:
rms(total) = 0.42299E-01 rms(broyden)= 0.42277E-01
rms(prec ) = 0.83368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.3893 1.1085 1.1085 1.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2791.52386510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97897469
PAW double counting = 5754.98554705 -5693.56702801
entropy T*S EENTRO = 0.01801658
eigenvalues EBANDS = -578.29663517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42943916 eV
energy without entropy = -90.44745574 energy(sigma->0) = -90.43544469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4583505E-02 (-0.4683946E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0375289 magnetization
Broyden mixing:
rms(total) = 0.32062E-01 rms(broyden)= 0.32048E-01
rms(prec ) = 0.53545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.2905 2.2905 0.9210 1.1261 1.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2800.26033924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35227518
PAW double counting = 5792.42371848 -5731.02006950
entropy T*S EENTRO = 0.01747231
eigenvalues EBANDS = -569.91346369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42485566 eV
energy without entropy = -90.44232797 energy(sigma->0) = -90.43067976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4004407E-02 (-0.7406363E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0406716 magnetization
Broyden mixing:
rms(total) = 0.12445E-01 rms(broyden)= 0.12443E-01
rms(prec ) = 0.30761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
2.6679 1.9459 1.0086 1.2299 1.2299 1.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2800.92493504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28492353
PAW double counting = 5736.02948903 -5674.59111291
entropy T*S EENTRO = 0.01715328
eigenvalues EBANDS = -569.21992876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42886006 eV
energy without entropy = -90.44601335 energy(sigma->0) = -90.43457782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3508213E-02 (-0.6813707E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0448793 magnetization
Broyden mixing:
rms(total) = 0.13371E-01 rms(broyden)= 0.13361E-01
rms(prec ) = 0.23161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.6242 2.5761 0.9496 1.1206 1.1206 1.0829 1.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2803.34724375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35997556
PAW double counting = 5737.31499040 -5675.86526051
entropy T*S EENTRO = 0.01675918
eigenvalues EBANDS = -566.88713996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43236828 eV
energy without entropy = -90.44912746 energy(sigma->0) = -90.43795467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2405146E-02 (-0.1704511E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0428571 magnetization
Broyden mixing:
rms(total) = 0.74252E-02 rms(broyden)= 0.74234E-02
rms(prec ) = 0.14470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6322
3.2475 2.5673 1.9476 0.9267 1.0864 1.0864 1.0977 1.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2804.28156824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35615683
PAW double counting = 5722.23929875 -5660.78891275
entropy T*S EENTRO = 0.01671976
eigenvalues EBANDS = -565.95201857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43477342 eV
energy without entropy = -90.45149318 energy(sigma->0) = -90.44034667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3127579E-02 (-0.1413484E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0415161 magnetization
Broyden mixing:
rms(total) = 0.66404E-02 rms(broyden)= 0.66373E-02
rms(prec ) = 0.98933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
4.3683 2.4170 2.4170 1.1470 1.1470 1.0608 0.8872 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2805.68277145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38926734
PAW double counting = 5730.56236077 -5669.11206908
entropy T*S EENTRO = 0.01655466
eigenvalues EBANDS = -564.58679405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43790100 eV
energy without entropy = -90.45445567 energy(sigma->0) = -90.44341922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1703784E-02 (-0.3163532E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0405989 magnetization
Broyden mixing:
rms(total) = 0.53463E-02 rms(broyden)= 0.53454E-02
rms(prec ) = 0.76134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7341
4.9318 2.5525 2.4560 1.0670 1.0670 1.2465 1.0856 1.0856 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2806.20056779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40405580
PAW double counting = 5734.51066420 -5673.06276638
entropy T*S EENTRO = 0.01645237
eigenvalues EBANDS = -564.08299379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43960479 eV
energy without entropy = -90.45605715 energy(sigma->0) = -90.44508891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1405010E-02 (-0.1042818E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0428332 magnetization
Broyden mixing:
rms(total) = 0.37757E-02 rms(broyden)= 0.37700E-02
rms(prec ) = 0.52620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
6.0003 2.9151 2.5649 1.8161 1.0186 1.0186 1.1167 1.1167 0.9784 0.9784
0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2806.10588728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38835076
PAW double counting = 5728.32539093 -5666.87291917
entropy T*S EENTRO = 0.01642608
eigenvalues EBANDS = -564.16792193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44100979 eV
energy without entropy = -90.45743588 energy(sigma->0) = -90.44648516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7852428E-03 (-0.1362661E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0428057 magnetization
Broyden mixing:
rms(total) = 0.32763E-02 rms(broyden)= 0.32761E-02
rms(prec ) = 0.40943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
6.4849 3.0803 2.3368 2.3368 1.0331 1.0331 1.1399 1.1399 1.0131 1.0131
1.0002 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2806.15513543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38646123
PAW double counting = 5729.29021659 -5667.83835852
entropy T*S EENTRO = 0.01644492
eigenvalues EBANDS = -564.11697464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44179504 eV
energy without entropy = -90.45823996 energy(sigma->0) = -90.44727668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3160422E-03 (-0.1012144E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0426425 magnetization
Broyden mixing:
rms(total) = 0.15014E-02 rms(broyden)= 0.15004E-02
rms(prec ) = 0.19318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
6.9784 3.5549 2.4260 2.4260 1.6906 1.0606 1.0606 1.1336 1.1336 0.9948
0.9948 0.8794 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2806.10923116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38260895
PAW double counting = 5730.10777655 -5668.65528215
entropy T*S EENTRO = 0.01643332
eigenvalues EBANDS = -564.15996740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44211108 eV
energy without entropy = -90.45854440 energy(sigma->0) = -90.44758885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1592051E-03 (-0.6591772E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0419731 magnetization
Broyden mixing:
rms(total) = 0.85742E-03 rms(broyden)= 0.85599E-03
rms(prec ) = 0.10692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
7.1948 3.9920 2.6451 2.1754 1.8216 1.0450 1.0450 1.1150 1.1150 1.0912
1.0912 0.9786 0.8394 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2806.16840359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38694677
PAW double counting = 5733.42494767 -5671.97353486
entropy T*S EENTRO = 0.01642494
eigenvalues EBANDS = -564.10420201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44227029 eV
energy without entropy = -90.45869522 energy(sigma->0) = -90.44774526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3308850E-04 (-0.5091679E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0419529 magnetization
Broyden mixing:
rms(total) = 0.93842E-03 rms(broyden)= 0.93832E-03
rms(prec ) = 0.11419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9464
7.5317 4.0953 2.5931 2.2241 2.2241 1.0798 1.0798 1.1389 1.1389 1.2177
1.2177 1.0697 0.9056 0.8400 0.8400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2806.16634020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38694941
PAW double counting = 5733.14044121 -5671.68913977
entropy T*S EENTRO = 0.01643549
eigenvalues EBANDS = -564.10620033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44230337 eV
energy without entropy = -90.45873887 energy(sigma->0) = -90.44778187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3879116E-04 (-0.7423409E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0419809 magnetization
Broyden mixing:
rms(total) = 0.61244E-03 rms(broyden)= 0.61235E-03
rms(prec ) = 0.77765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
7.5729 4.3115 2.7712 2.7712 2.1111 1.0717 1.0717 1.3884 1.0650 1.0650
1.1227 1.1227 0.9193 0.8518 0.8518 0.7658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2806.15644045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38672526
PAW double counting = 5731.85818936 -5670.40692298
entropy T*S EENTRO = 0.01644209
eigenvalues EBANDS = -564.11588625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44234216 eV
energy without entropy = -90.45878426 energy(sigma->0) = -90.44782286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8125438E-05 (-0.6064733E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0419809 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.34039961
-Hartree energ DENC = -2806.14261656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38593705
PAW double counting = 5731.42867411 -5669.97717166
entropy T*S EENTRO = 0.01643319
eigenvalues EBANDS = -564.12915722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44235029 eV
energy without entropy = -90.45878348 energy(sigma->0) = -90.44782802
--------------------------------------------------------------------------------------------------------
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 -79.6923 2 -79.7447 3 -79.6531 4 -79.6181 5 -93.0981
6 -93.1287 7 -92.9660 8 -92.9089 9 -39.6330 10 -39.6264
11 -39.6730 12 -39.6501 13 -39.6210 14 -39.5719 15 -39.8101
16 -39.8454 17 -39.9659 18 -43.8984
E-fermi : -5.8080 XC(G=0): -2.6584 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2047 2.00000
2 -24.0218 2.00000
3 -23.6854 2.00000
4 -23.3482 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
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-16.764 20.570 0.046 0.024 -0.002 -0.058 -0.031 0.003
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-0.019 0.024 0.016 -10.256 0.066 -0.021 12.669 -0.088
0.002 -0.002 -0.039 0.066 -10.345 0.052 -0.088 12.788
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0.024 -0.031 -0.021 12.669 -0.088 0.029 -15.570 0.118
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.054 -0.090 0.413 0.015 -0.025 0.077
------------------------ 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 -8.42072 865.17933 -19.42023 -44.22225 -72.26464 -601.69552
Hartree 718.94031 1318.98821 768.20965 -47.94140 -37.78845 -425.56210
E(xc) -204.11027 -203.60117 -204.39820 0.06538 -0.07307 -0.37174
Local -1284.02146 -2742.78460 -1342.51116 98.94866 105.50127 1011.35974
n-local 16.99208 16.47576 16.05689 0.36065 -0.65663 -0.26189
augment 6.84100 6.76631 8.14343 -0.50141 0.31386 0.65652
Kinetic 743.18343 728.52727 763.32357 -6.66029 4.94841 15.86479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0625608 -2.9158241 -3.0630005 0.0493284 -0.0192460 -0.0101968
in kB -4.9067655 -4.6716673 -4.9074700 0.0790329 -0.0308355 -0.0163371
external PRESSURE = -4.8286343 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
-----------------------------------------------------------------------------------------------
-.274E+02 0.165E+03 0.562E+02 0.280E+02 -.180E+03 -.640E+02 -.604E+00 0.149E+02 0.781E+01 -.241E-03 -.731E-03 0.168E-03
-.533E+02 -.354E+02 0.142E+03 0.488E+02 0.301E+02 -.159E+03 0.457E+01 0.529E+01 0.171E+02 0.541E-03 0.176E-03 -.119E-02
0.134E+02 0.575E+02 -.134E+03 -.923E+00 -.599E+02 0.145E+03 -.124E+02 0.249E+01 -.108E+02 0.360E-04 -.260E-03 0.447E-03
0.103E+03 -.163E+03 0.257E+02 -.137E+03 0.172E+03 -.405E+02 0.338E+02 -.875E+01 0.147E+02 -.139E-02 0.962E-03 0.144E-03
0.107E+03 0.135E+03 0.106E+01 -.110E+03 -.137E+03 -.130E+01 0.282E+01 0.230E+01 0.233E+00 -.404E-03 -.350E-03 0.392E-03
-.156E+03 0.660E+02 0.156E+02 0.160E+03 -.670E+02 -.149E+02 -.372E+01 0.994E+00 -.687E+00 0.254E-03 0.464E-03 -.386E-03
0.841E+02 -.303E+02 -.142E+03 -.856E+02 0.317E+02 0.145E+03 0.149E+01 -.149E+01 -.262E+01 -.211E-03 0.102E-02 -.449E-03
-.204E+02 -.144E+03 0.394E+02 0.198E+02 0.147E+03 -.395E+02 0.570E+00 -.313E+01 0.804E-01 0.178E-03 -.316E-03 -.325E-03
0.833E+01 0.444E+02 -.231E+02 -.830E+01 -.471E+02 0.247E+02 -.336E-01 0.274E+01 -.163E+01 -.710E-04 -.149E-03 0.960E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.131E+02 -.296E+02 0.248E+01 -.181E+00 0.195E+01 -.112E-03 -.500E-04 0.422E-04
-.322E+02 0.303E+02 0.309E+02 0.337E+02 -.322E+02 -.330E+02 -.149E+01 0.188E+01 0.215E+01 0.916E-04 -.976E-04 -.147E-03
-.417E+02 -.461E+00 -.307E+02 0.435E+02 0.112E+01 0.332E+02 -.183E+01 -.651E+00 -.247E+01 0.137E-03 0.239E-04 0.138E-03
0.482E+02 0.148E+01 -.185E+02 -.514E+02 -.186E+01 0.188E+02 0.315E+01 0.387E+00 -.374E+00 -.889E-04 0.563E-04 0.174E-04
-.103E+02 -.125E+02 -.461E+02 0.118E+02 0.131E+02 0.488E+02 -.146E+01 -.612E+00 -.273E+01 0.150E-04 0.863E-04 0.980E-04
0.290E+02 -.237E+02 0.234E+02 -.319E+02 0.245E+02 -.245E+02 0.289E+01 -.801E+00 0.999E+00 -.585E-04 0.562E-04 -.851E-04
-.278E+02 -.269E+02 0.245E+02 0.300E+02 0.283E+02 -.262E+02 -.218E+01 -.140E+01 0.176E+01 0.616E-04 0.607E-04 -.110E-03
-.174E+02 -.285E+02 -.248E+02 0.178E+02 0.294E+02 0.276E+02 -.397E+00 -.907E+00 -.280E+01 0.324E-04 0.106E-03 0.118E-03
-.709E+02 -.571E+02 0.892E+01 0.782E+02 0.606E+02 -.104E+02 -.735E+01 -.347E+01 0.146E+01 -.862E-03 -.218E-03 0.192E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.954E+01 -.242E+02 0.142E-13 -.213E-13 -.107E-13 0.203E+02 0.954E+01 0.242E+02 -.209E-02 0.836E-03 -.841E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63716 2.56559 4.77950 0.048063 0.016943 -0.025305
5.56099 4.77049 3.51128 0.010609 0.013565 -0.010839
3.23541 3.74012 6.76589 -0.011264 0.044308 0.038682
2.69335 6.38103 6.26470 -0.014592 0.012450 -0.015698
3.27250 2.50736 5.68613 -0.013754 -0.030409 -0.010447
5.96975 3.37030 4.26486 -0.018783 -0.017030 0.017118
2.54998 5.12867 7.33118 0.012752 -0.064472 0.015350
5.39034 6.40462 3.60885 -0.009381 -0.003627 -0.015524
3.28819 1.22775 6.44185 -0.002797 -0.011111 -0.001073
2.10073 2.59494 4.77062 -0.016072 -0.001357 0.004623
6.65619 2.50403 3.27592 -0.002282 -0.008647 -0.011025
6.83713 3.68587 5.43497 0.004635 0.007869 0.015674
1.08613 4.94148 7.50265 0.003856 0.003821 -0.019491
3.24287 5.42226 8.61562 0.002396 0.016712 0.004061
4.03189 6.78641 3.13677 -0.016179 0.005497 -0.019597
6.42850 7.07213 2.77384 0.008092 -0.001613 0.019927
5.54849 6.85353 5.03342 -0.006378 0.007456 0.000592
3.57127 6.76858 6.11253 0.021079 0.009643 0.012972
-----------------------------------------------------------------------------------
total drift: 0.019050 -0.004252 0.004268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4423502902 eV
energy without entropy= -90.4587834777 energy(sigma->0) = -90.44782802
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.215
4 1.245 2.945 0.010 4.201
5 0.671 0.958 0.310 1.939
6 0.670 0.958 0.309 1.937
7 0.674 0.961 0.300 1.935
8 0.687 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 159.424
User time (sec): 158.584
System time (sec): 0.840
Elapsed time (sec): 159.594
Maximum memory used (kb): 889216.
Average memory used (kb): N/A
Minor page faults: 178312
Major page faults: 0
Voluntary context switches: 2334