./iterations/neb0_image09_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 0.472 0.215 0.494- 6 1.64 5 1.65
2 0.570 0.452 0.403- 8 1.64 6 1.65
3 0.323 0.349 0.677- 5 1.65 7 1.65
4 0.375 0.579 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.097 0.671- 5 1.48
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.300 0.556- 6 1.49
13 0.155 0.542 0.659- 7 1.49
14 0.357 0.568 0.798- 7 1.49
15 0.317 0.910 0.430- 18 0.75
16 0.474 0.674 0.331- 8 1.48
17 0.615 0.667 0.535- 8 1.49
18 0.284 0.857 0.470- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472180930 0.215403520 0.493781610
0.569547480 0.451886650 0.402736130
0.322893830 0.349189470 0.676598390
0.375415460 0.578651890 0.543185570
0.333200330 0.215037250 0.581803410
0.605912720 0.297016540 0.444910120
0.299844890 0.512222130 0.673073490
0.511342760 0.597187530 0.452703070
0.334755640 0.096763610 0.671414770
0.218488380 0.211926870 0.486744060
0.659276040 0.228995510 0.324242410
0.705223230 0.299909490 0.556175100
0.154814860 0.542374120 0.659293210
0.357195250 0.568258420 0.798437990
0.317318860 0.910140860 0.429721430
0.474036500 0.673981700 0.331438210
0.614980000 0.666511250 0.534614470
0.283658950 0.857061150 0.470184220
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)
0.47218093 0.21540352 0.49378161
0.56954748 0.45188665 0.40273613
0.32289383 0.34918947 0.67659839
0.37541546 0.57865189 0.54318557
0.33320033 0.21503725 0.58180341
0.60591272 0.29701654 0.44491012
0.29984489 0.51222213 0.67307349
0.51134276 0.59718753 0.45270307
0.33475564 0.09676361 0.67141477
0.21848838 0.21192687 0.48674406
0.65927604 0.22899551 0.32424241
0.70522323 0.29990949 0.55617510
0.15481486 0.54237412 0.65929321
0.35719525 0.56825842 0.79843799
0.31731886 0.91014086 0.42972143
0.47403650 0.67398170 0.33143821
0.61498000 0.66651125 0.53461447
0.28365895 0.85706115 0.47018422
position of ions in cartesian coordinates (Angst):
4.72180930 2.15403520 4.93781610
5.69547480 4.51886650 4.02736130
3.22893830 3.49189470 6.76598390
3.75415460 5.78651890 5.43185570
3.33200330 2.15037250 5.81803410
6.05912720 2.97016540 4.44910120
2.99844890 5.12222130 6.73073490
5.11342760 5.97187530 4.52703070
3.34755640 0.96763610 6.71414770
2.18488380 2.11926870 4.86744060
6.59276040 2.28995510 3.24242410
7.05223230 2.99909490 5.56175100
1.54814860 5.42374120 6.59293210
3.57195250 5.68258420 7.98437990
3.17318860 9.10140860 4.29721430
4.74036500 6.73981700 3.31438210
6.14980000 6.66511250 5.34614470
2.83658950 8.57061150 4.70184220
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4062 (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) : 0.3740227E+03 (-0.1428084E+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 = 1066.52054744
-Hartree energ DENC = -2858.07937611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04444986
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01987062
eigenvalues EBANDS = -267.20758728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.02272252 eV
energy without entropy = 374.00285191 energy(sigma->0) = 374.01609898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707542E+03 (-0.3581149E+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 = 1066.52054744
-Hartree energ DENC = -2858.07937611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04444986
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148600
eigenvalues EBANDS = -637.94344396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26848123 eV
energy without entropy = 3.26699522 energy(sigma->0) = 3.26798589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000035E+03 (-0.9967361E+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 = 1066.52054744
-Hartree energ DENC = -2858.07937611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04444986
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01441617
eigenvalues EBANDS = -737.95987215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73501680 eV
energy without entropy = -96.74943297 energy(sigma->0) = -96.73982219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533100E+01 (-0.4522474E+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 = 1066.52054744
-Hartree energ DENC = -2858.07937611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04444986
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01792535
eigenvalues EBANDS = -742.49648122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26811669 eV
energy without entropy = -101.28604204 energy(sigma->0) = -101.27409181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8871756E-01 (-0.8867653E-01)
number of electron 49.9999947 magnetization
augmentation part 2.7013265 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -2858.07937611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04444986
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01757351
eigenvalues EBANDS = -742.58484695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35683425 eV
energy without entropy = -101.37440777 energy(sigma->0) = -101.36269209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8676793E+01 (-0.3099561E+01)
number of electron 49.9999955 magnetization
augmentation part 2.1318604 magnetization
Broyden mixing:
rms(total) = 0.11902E+01 rms(broyden)= 0.11898E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -2960.10732889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88943539
PAW double counting = 3154.29530046 -3092.68753972
entropy T*S EENTRO = 0.01750864
eigenvalues EBANDS = -637.24311621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68004169 eV
energy without entropy = -92.69755033 energy(sigma->0) = -92.68587790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8694958E+00 (-0.1723310E+00)
number of electron 49.9999955 magnetization
augmentation part 2.0463900 magnetization
Broyden mixing:
rms(total) = 0.47940E+00 rms(broyden)= 0.47933E+00
rms(prec ) = 0.58312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1127 1.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -2986.39556168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06925075
PAW double counting = 4866.07294702 -4804.58866868
entropy T*S EENTRO = 0.01534145
eigenvalues EBANDS = -612.13955335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81054585 eV
energy without entropy = -91.82588730 energy(sigma->0) = -91.81565967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759191E+00 (-0.5444471E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0650375 magnetization
Broyden mixing:
rms(total) = 0.16260E+00 rms(broyden)= 0.16258E+00
rms(prec ) = 0.22140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1945 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3002.02214023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37678956
PAW double counting = 5634.83856508 -5573.36667435
entropy T*S EENTRO = 0.01402391
eigenvalues EBANDS = -597.43088934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43462673 eV
energy without entropy = -91.44865064 energy(sigma->0) = -91.43930137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8107662E-01 (-0.1313831E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0672331 magnetization
Broyden mixing:
rms(total) = 0.42316E-01 rms(broyden)= 0.42295E-01
rms(prec ) = 0.85012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
2.4346 1.0961 1.0961 1.6873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3017.72642790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38058171
PAW double counting = 5935.24939325 -5873.83029816
entropy T*S EENTRO = 0.01397722
eigenvalues EBANDS = -582.59647487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35355011 eV
energy without entropy = -91.36752733 energy(sigma->0) = -91.35820918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8219631E-02 (-0.4425021E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0567093 magnetization
Broyden mixing:
rms(total) = 0.29899E-01 rms(broyden)= 0.29887E-01
rms(prec ) = 0.52706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6411
2.4732 2.4732 0.9462 1.1564 1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3027.55513451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76667183
PAW double counting = 5947.07479231 -5885.67079377
entropy T*S EENTRO = 0.01431220
eigenvalues EBANDS = -573.13087718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34533048 eV
energy without entropy = -91.35964268 energy(sigma->0) = -91.35010121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4390003E-02 (-0.1181141E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0634335 magnetization
Broyden mixing:
rms(total) = 0.13182E-01 rms(broyden)= 0.13175E-01
rms(prec ) = 0.29107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
2.8078 1.9479 1.9479 0.9491 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3028.77476668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67873591
PAW double counting = 5869.65841514 -5808.20928303
entropy T*S EENTRO = 0.01425686
eigenvalues EBANDS = -571.87277731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34972048 eV
energy without entropy = -91.36397734 energy(sigma->0) = -91.35447277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3270499E-02 (-0.2952778E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0643244 magnetization
Broyden mixing:
rms(total) = 0.11400E-01 rms(broyden)= 0.11399E-01
rms(prec ) = 0.19407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
3.4898 2.5337 2.0156 1.1472 1.1472 0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3031.74624508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77343274
PAW double counting = 5884.45814032 -5823.00423148
entropy T*S EENTRO = 0.01420904
eigenvalues EBANDS = -569.00399515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35299098 eV
energy without entropy = -91.36720002 energy(sigma->0) = -91.35772733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.3477489E-02 (-0.1396925E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0619083 magnetization
Broyden mixing:
rms(total) = 0.40835E-02 rms(broyden)= 0.40804E-02
rms(prec ) = 0.86972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
4.3818 2.5519 2.1565 1.2973 0.9486 1.0517 1.1625 1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3033.30658084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78888300
PAW double counting = 5885.54429804 -5824.09166323
entropy T*S EENTRO = 0.01426082
eigenvalues EBANDS = -567.46136489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35646847 eV
energy without entropy = -91.37072929 energy(sigma->0) = -91.36122207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3030279E-02 (-0.5497225E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0612478 magnetization
Broyden mixing:
rms(total) = 0.37025E-02 rms(broyden)= 0.37006E-02
rms(prec ) = 0.59195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9082
5.4310 2.6761 2.2741 1.5153 0.9269 1.1066 1.1066 1.0686 1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3033.94258044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79683225
PAW double counting = 5891.47528208 -5830.02389317
entropy T*S EENTRO = 0.01429525
eigenvalues EBANDS = -566.83513336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35949875 eV
energy without entropy = -91.37379400 energy(sigma->0) = -91.36426383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1701986E-02 (-0.1473127E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0609791 magnetization
Broyden mixing:
rms(total) = 0.32337E-02 rms(broyden)= 0.32334E-02
rms(prec ) = 0.46005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0128
6.3699 2.8870 2.3891 2.0109 1.1804 1.1804 0.9541 0.9541 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3034.12566070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79886523
PAW double counting = 5891.98786912 -5830.53781576
entropy T*S EENTRO = 0.01427644
eigenvalues EBANDS = -566.65443370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36120073 eV
energy without entropy = -91.37547717 energy(sigma->0) = -91.36595955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1345099E-02 (-0.3367412E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0622547 magnetization
Broyden mixing:
rms(total) = 0.20192E-02 rms(broyden)= 0.20171E-02
rms(prec ) = 0.27600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0305
6.8863 3.2519 2.5550 1.9837 1.1614 1.1614 1.2472 0.9483 0.9483 1.0960
1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3033.98862489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78491815
PAW double counting = 5885.69087736 -5824.23808285
entropy T*S EENTRO = 0.01425477
eigenvalues EBANDS = -566.78158702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36254583 eV
energy without entropy = -91.37680060 energy(sigma->0) = -91.36729742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3504047E-03 (-0.8169278E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0620638 magnetization
Broyden mixing:
rms(total) = 0.11904E-02 rms(broyden)= 0.11897E-02
rms(prec ) = 0.15757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0191
7.0403 3.5137 2.6435 2.2053 1.7265 1.1224 1.1224 1.1182 1.1182 0.9247
0.9247 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3034.02179982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78692136
PAW double counting = 5887.32279296 -5825.87080150
entropy T*S EENTRO = 0.01427877
eigenvalues EBANDS = -566.74998665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36289624 eV
energy without entropy = -91.37717501 energy(sigma->0) = -91.36765583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2253993E-03 (-0.3699328E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0619872 magnetization
Broyden mixing:
rms(total) = 0.10708E-02 rms(broyden)= 0.10706E-02
rms(prec ) = 0.13362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0478
7.3281 4.1837 2.6862 2.4088 1.8692 1.1650 1.1650 1.0840 1.0840 0.9192
0.9021 0.9130 0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3033.98326011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78524409
PAW double counting = 5886.61208216 -5825.15984479
entropy T*S EENTRO = 0.01427855
eigenvalues EBANDS = -566.78732018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36312164 eV
energy without entropy = -91.37740019 energy(sigma->0) = -91.36788115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5840288E-04 (-0.9772296E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0618364 magnetization
Broyden mixing:
rms(total) = 0.46469E-03 rms(broyden)= 0.46449E-03
rms(prec ) = 0.60424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0238
7.4854 4.2804 2.7245 2.4125 1.8245 1.0322 1.0322 1.2014 1.2014 1.1292
1.1292 0.9426 0.9686 0.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3033.98720189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78575717
PAW double counting = 5887.32135793 -5825.86937736
entropy T*S EENTRO = 0.01427362
eigenvalues EBANDS = -566.78368815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36318004 eV
energy without entropy = -91.37745366 energy(sigma->0) = -91.36793791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3393862E-04 (-0.1445397E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0619091 magnetization
Broyden mixing:
rms(total) = 0.43096E-03 rms(broyden)= 0.43044E-03
rms(prec ) = 0.55138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0029
7.7538 4.5700 2.6101 2.6101 1.8428 0.9924 0.9924 1.3097 1.1674 1.1674
1.1715 1.1715 0.9414 0.9414 0.8020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3033.98020357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78536828
PAW double counting = 5887.30617599 -5825.85412456
entropy T*S EENTRO = 0.01426719
eigenvalues EBANDS = -566.79039594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36321398 eV
energy without entropy = -91.37748117 energy(sigma->0) = -91.36796971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1074337E-04 (-0.3136241E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0618774 magnetization
Broyden mixing:
rms(total) = 0.37894E-03 rms(broyden)= 0.37891E-03
rms(prec ) = 0.48034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9755
7.8652 4.6118 2.7413 2.5449 1.8218 1.8218 1.0428 1.0428 1.1143 1.1143
1.1100 1.1100 0.9352 0.9352 0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3033.98592883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78575092
PAW double counting = 5887.61455525 -5826.16265582
entropy T*S EENTRO = 0.01426925
eigenvalues EBANDS = -566.78491412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36322472 eV
energy without entropy = -91.37749397 energy(sigma->0) = -91.36798114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.5360976E-05 (-0.1505898E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0618774 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.52054744
-Hartree energ DENC = -3033.98699591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78581322
PAW double counting = 5887.79483875 -5826.34299834
entropy T*S EENTRO = 0.01427155
eigenvalues EBANDS = -566.78385799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36323008 eV
energy without entropy = -91.37750163 energy(sigma->0) = -91.36798726
--------------------------------------------------------------------------------------------------------
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 -79.7029 2 -79.7000 3 -79.7371 4 -79.7477 5 -93.1525
6 -93.1385 7 -93.1820 8 -93.1414 9 -39.6868 10 -39.6628
11 -39.6827 12 -39.6354 13 -39.7109 14 -39.7103 15 -40.4434
16 -39.6670 17 -39.6603 18 -40.4457
E-fermi : -5.7160 XC(G=0): -2.6008 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3189 2.00000
2 -23.7956 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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-16.766 20.573 0.050 0.024 -0.002 -0.063 -0.030 0.003
-0.039 0.050 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.002 -0.037 0.064 -10.349 0.050 -0.086 12.795
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0.024 -0.030 -0.017 12.668 -0.086 0.023 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
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0.136 0.126 2.260 -0.029 0.074 0.276 -0.018 0.051
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-0.003 -0.001 0.051 -0.087 0.415 0.014 -0.025 0.078
------------------------ 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 117.85287 1225.75611 -277.09054 -36.24460 -38.74911 -736.15703
Hartree 817.50876 1675.84186 540.63213 -32.78078 -24.75673 -475.09333
E(xc) -204.54615 -203.95919 -204.77668 0.04930 -0.09794 -0.67150
Local -1514.38886 -3459.45388 -852.38397 71.22348 59.76948 1185.34040
n-local 14.84925 14.09695 15.19334 -0.37399 0.41934 1.03130
augment 7.63308 6.96852 7.94616 -0.00208 0.04543 0.80162
Kinetic 750.43677 730.36423 759.82270 -1.90343 3.30185 24.58737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1212291 -2.8523421 -3.1238013 -0.0320841 -0.0676646 -0.1611707
in kB -5.0007625 -4.5699579 -5.0048835 -0.0514045 -0.1084107 -0.2582241
external PRESSURE = -4.8585346 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.183E+03 0.579E+02 0.353E+02 -.199E+03 -.656E+02 -.830E+00 0.159E+02 0.770E+01 0.188E-04 0.168E-03 0.914E-04
-.127E+03 -.444E+02 0.163E+03 0.131E+03 0.461E+02 -.181E+03 -.422E+01 -.169E+01 0.184E+02 0.976E-04 0.321E-03 -.561E-03
0.819E+02 0.577E+02 -.189E+03 -.793E+02 -.633E+02 0.208E+03 -.259E+01 0.574E+01 -.192E+02 -.479E-04 0.782E-04 0.710E-03
0.880E+02 -.157E+03 0.153E+02 -.100E+03 0.166E+03 -.233E+02 0.120E+02 -.945E+01 0.800E+01 -.205E-04 0.195E-03 0.430E-04
0.113E+03 0.139E+03 -.175E+02 -.116E+03 -.141E+03 0.174E+02 0.266E+01 0.234E+01 0.485E-01 -.588E-03 0.352E-03 0.746E-03
-.166E+03 0.802E+02 0.405E+02 0.169E+03 -.814E+02 -.404E+02 -.332E+01 0.124E+01 -.885E-01 0.400E-03 0.916E-03 -.383E-03
0.107E+03 -.910E+02 -.131E+03 -.108E+03 0.928E+02 0.134E+03 0.169E+01 -.179E+01 -.218E+01 0.219E-03 -.271E-03 -.797E-04
-.764E+02 -.155E+03 0.583E+02 0.779E+02 0.158E+03 -.590E+02 -.152E+01 -.298E+01 0.728E+00 -.742E-04 -.473E-03 -.405E-04
0.907E+01 0.410E+02 -.309E+02 -.903E+01 -.436E+02 0.328E+02 -.375E-01 0.257E+01 -.194E+01 -.675E-04 -.633E-04 0.917E-04
0.452E+02 0.153E+02 0.269E+02 -.476E+02 -.154E+02 -.289E+02 0.243E+01 0.752E-01 0.202E+01 -.893E-04 0.884E-05 0.273E-04
-.291E+02 0.258E+02 0.397E+02 0.303E+02 -.273E+02 -.423E+02 -.115E+01 0.147E+01 0.262E+01 0.709E-04 0.166E-04 -.110E-03
-.454E+02 0.858E+01 -.282E+02 0.475E+02 -.854E+01 0.306E+02 -.210E+01 -.591E-01 -.234E+01 0.760E-04 0.664E-04 0.433E-04
0.506E+02 -.167E+02 -.873E+01 -.537E+02 0.173E+02 0.844E+01 0.310E+01 -.649E+00 0.301E+00 -.166E-04 -.111E-04 0.512E-04
-.622E+01 -.238E+02 -.486E+02 0.743E+01 0.250E+02 0.513E+02 -.123E+01 -.120E+01 -.268E+01 0.190E-04 0.208E-04 0.414E-04
0.363E+00 -.132E+02 0.204E+02 0.198E+01 0.169E+02 -.233E+02 -.229E+01 -.360E+01 0.277E+01 0.461E-04 -.194E-04 0.203E-04
0.319E+01 -.322E+02 0.428E+02 -.398E+01 0.338E+02 -.454E+02 0.824E+00 -.167E+01 0.264E+01 0.211E-04 0.137E-04 -.399E-04
-.390E+02 -.329E+02 -.185E+02 0.411E+02 0.344E+02 0.202E+02 -.218E+01 -.147E+01 -.172E+01 -.320E-04 -.955E-05 0.948E-05
0.215E+02 0.671E+01 -.452E+01 -.239E+02 -.104E+02 0.734E+01 0.230E+01 0.364E+01 -.275E+01 0.507E-04 -.177E-04 0.481E-04
-----------------------------------------------------------------------------------------------
-.354E+01 -.846E+01 -.123E+02 0.462E-13 0.888E-13 -.790E-13 0.351E+01 0.844E+01 0.123E+02 0.829E-04 0.129E-02 0.709E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72181 2.15404 4.93782 -0.060553 -0.003737 0.039879
5.69547 4.51887 4.02736 -0.012253 -0.059276 0.031034
3.22894 3.49189 6.76598 -0.009748 0.076715 0.015685
3.75415 5.78652 5.43186 -0.024514 -0.008468 0.016139
3.33200 2.15037 5.81803 0.053423 -0.022518 -0.037906
6.05913 2.97017 4.44910 0.031618 0.041842 -0.025203
2.99845 5.12222 6.73073 0.013680 -0.007627 -0.020732
5.11343 5.97188 4.52703 0.006672 0.020499 -0.020445
3.34756 0.96764 6.71415 0.000172 0.007871 0.010205
2.18488 2.11927 4.86744 0.003677 -0.006038 0.011133
6.59276 2.28996 3.24242 -0.006176 -0.002408 0.011125
7.05223 2.99909 5.56175 -0.009971 -0.020183 -0.005198
1.54815 5.42374 6.59293 0.011019 -0.011605 0.011299
3.57195 5.68258 7.98438 -0.012649 -0.025461 -0.004202
3.17319 9.10141 4.29721 0.054079 0.100195 -0.079750
4.74036 6.73982 3.31438 0.026932 0.016604 0.000600
6.14980 6.66511 5.34614 -0.005698 -0.014569 -0.020752
2.83659 8.57061 4.70184 -0.059707 -0.081837 0.067091
-----------------------------------------------------------------------------------
total drift: -0.027496 -0.016926 0.014301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3632300821 eV
energy without entropy= -91.3775016286 energy(sigma->0) = -91.36798726
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.216
5 0.672 0.954 0.304 1.931
6 0.671 0.955 0.306 1.933
7 0.673 0.955 0.305 1.932
8 0.672 0.956 0.306 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 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 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
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): 159.030
User time (sec): 158.198
System time (sec): 0.832
Elapsed time (sec): 159.159
Maximum memory used (kb): 881548.
Average memory used (kb): N/A
Minor page faults: 142005
Major page faults: 0
Voluntary context switches: 3129