iterations/neb0_image02_iter163_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 04:05:34
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 0.251 0.489- 6 1.64 5 1.64
2 0.529 0.484 0.371- 6 1.64 8 1.65
3 0.320 0.363 0.689- 5 1.64 7 1.65
4 0.268 0.618 0.601- 18 0.97 7 1.65
5 0.329 0.240 0.581- 10 1.48 9 1.49 3 1.64 1 1.64
6 0.586 0.343 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.253 0.509 0.725- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.549 0.648 0.364- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.336 0.112 0.656- 5 1.49
10 0.211 0.243 0.490- 5 1.48
11 0.649 0.266 0.319- 6 1.48
12 0.685 0.372 0.539- 6 1.49
13 0.107 0.492 0.741- 7 1.48
14 0.320 0.557 0.849- 7 1.49
15 0.420 0.710 0.323- 8 1.49
16 0.656 0.683 0.266- 8 1.49
17 0.589 0.701 0.498- 8 1.50
18 0.340 0.682 0.601- 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)
0.464213560 0.251246010 0.489133710
0.529266320 0.484344920 0.370640300
0.319508540 0.362793010 0.688611090
0.267983670 0.617779520 0.601122520
0.328546230 0.239633640 0.580748990
0.586461860 0.342514340 0.430317390
0.252778960 0.508923920 0.724793400
0.548976060 0.647763380 0.363661340
0.336119530 0.111792290 0.656002710
0.210905030 0.242714430 0.490190430
0.649115900 0.266430230 0.319471140
0.684580930 0.371572210 0.538825340
0.106592210 0.491821040 0.741142710
0.319966510 0.557280780 0.848681190
0.420115240 0.710350650 0.323293720
0.655932090 0.682620450 0.265600480
0.588614470 0.701319680 0.497766770
0.340408960 0.681617420 0.601054900
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)
0.46421356 0.25124601 0.48913371
0.52926632 0.48434492 0.37064030
0.31950854 0.36279301 0.68861109
0.26798367 0.61777952 0.60112252
0.32854623 0.23963364 0.58074899
0.58646186 0.34251434 0.43031739
0.25277896 0.50892392 0.72479340
0.54897606 0.64776338 0.36366134
0.33611953 0.11179229 0.65600271
0.21090503 0.24271443 0.49019043
0.64911590 0.26643023 0.31947114
0.68458093 0.37157221 0.53882534
0.10659221 0.49182104 0.74114271
0.31996651 0.55728078 0.84868119
0.42011524 0.71035065 0.32329372
0.65593209 0.68262045 0.26560048
0.58861447 0.70131968 0.49776677
0.34040896 0.68161742 0.60105490
position of ions in cartesian coordinates (Angst):
4.64213560 2.51246010 4.89133710
5.29266320 4.84344920 3.70640300
3.19508540 3.62793010 6.88611090
2.67983670 6.17779520 6.01122520
3.28546230 2.39633640 5.80748990
5.86461860 3.42514340 4.30317390
2.52778960 5.08923920 7.24793400
5.48976060 6.47763380 3.63661340
3.36119530 1.11792290 6.56002710
2.10905030 2.42714430 4.90190430
6.49115900 2.66430230 3.19471140
6.84580930 3.71572210 5.38825340
1.06592210 4.91821040 7.41142710
3.19966510 5.57280780 8.48681190
4.20115240 7.10350650 3.23293720
6.55932090 6.82620450 2.65600480
5.88614470 7.01319680 4.97766770
3.40408960 6.81617420 6.01054900
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1346
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 : 632
total energy-change (2. order) : 0.3641287E+03 (-0.1433177E+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 = 865.28242338
-Hartree energ DENC = -2659.30509100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86118835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00801300
eigenvalues EBANDS = -274.44269536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.12865635 eV
energy without entropy = 364.12064335 energy(sigma->0) = 364.12598535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3622447E+03 (-0.3501297E+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 = 865.28242338
-Hartree energ DENC = -2659.30509100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86118835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00865525
eigenvalues EBANDS = -636.68807737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.88391659 eV
energy without entropy = 1.87526134 energy(sigma->0) = 1.88103151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9751968E+02 (-0.9718277E+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 = 865.28242338
-Hartree energ DENC = -2659.30509100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86118835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02100960
eigenvalues EBANDS = -734.22011381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63576549 eV
energy without entropy = -95.65677509 energy(sigma->0) = -95.64276869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4607074E+01 (-0.4596293E+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 = 865.28242338
-Hartree energ DENC = -2659.30509100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86118835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02658914
eigenvalues EBANDS = -738.83276759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24283973 eV
energy without entropy = -100.26942887 energy(sigma->0) = -100.25170278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9094223E-01 (-0.9091276E-01)
number of electron 50.0000195 magnetization
augmentation part 2.6729428 magnetization
Broyden mixing:
rms(total) = 0.22246E+01 rms(broyden)= 0.22237E+01
rms(prec ) = 0.27359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2659.30509100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86118835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02618221
eigenvalues EBANDS = -738.92330289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33378197 eV
energy without entropy = -100.35996418 energy(sigma->0) = -100.34250937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8650988E+01 (-0.3093999E+01)
number of electron 50.0000171 magnetization
augmentation part 2.1108193 magnetization
Broyden mixing:
rms(total) = 0.11728E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2762.46788738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63747003
PAW double counting = 3107.88890077 -3046.30741709
entropy T*S EENTRO = 0.02327040
eigenvalues EBANDS = -632.37470545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68279414 eV
energy without entropy = -91.70606454 energy(sigma->0) = -91.69055094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8204744E+00 (-0.1849079E+00)
number of electron 50.0000167 magnetization
augmentation part 2.0222677 magnetization
Broyden mixing:
rms(total) = 0.48444E+00 rms(broyden)= 0.48437E+00
rms(prec ) = 0.59092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
1.1451 1.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2788.82801168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74024512
PAW double counting = 4743.87303096 -4682.40433152
entropy T*S EENTRO = 0.02191638
eigenvalues EBANDS = -607.18274353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86231970 eV
energy without entropy = -90.88423608 energy(sigma->0) = -90.86962516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3815609E+00 (-0.5580657E-01)
number of electron 50.0000168 magnetization
augmentation part 2.0461368 magnetization
Broyden mixing:
rms(total) = 0.16927E+00 rms(broyden)= 0.16925E+00
rms(prec ) = 0.23035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2024 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2803.62439411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96752434
PAW double counting = 5452.61700738 -5391.14904858
entropy T*S EENTRO = 0.02120752
eigenvalues EBANDS = -593.23062994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48075883 eV
energy without entropy = -90.50196635 energy(sigma->0) = -90.48782801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8677352E-01 (-0.1370338E-01)
number of electron 50.0000167 magnetization
augmentation part 2.0495234 magnetization
Broyden mixing:
rms(total) = 0.43070E-01 rms(broyden)= 0.43047E-01
rms(prec ) = 0.85635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.3861 1.1072 1.1072 1.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2819.71721027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00751827
PAW double counting = 5766.11296044 -5704.70185011
entropy T*S EENTRO = 0.02087635
eigenvalues EBANDS = -578.03385456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39398532 eV
energy without entropy = -90.41486167 energy(sigma->0) = -90.40094410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5574641E-02 (-0.4961460E-02)
number of electron 50.0000167 magnetization
augmentation part 2.0384474 magnetization
Broyden mixing:
rms(total) = 0.33071E-01 rms(broyden)= 0.33056E-01
rms(prec ) = 0.55139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
2.2516 2.2516 0.9167 1.1205 1.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2828.60610040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38397588
PAW double counting = 5804.48371849 -5743.08773592
entropy T*S EENTRO = 0.02048068
eigenvalues EBANDS = -569.50032397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38841067 eV
energy without entropy = -90.40889135 energy(sigma->0) = -90.39523757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3492193E-02 (-0.7495549E-03)
number of electron 50.0000167 magnetization
augmentation part 2.0411309 magnetization
Broyden mixing:
rms(total) = 0.13031E-01 rms(broyden)= 0.13029E-01
rms(prec ) = 0.32279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
2.6693 1.9797 1.0545 1.1300 1.2208 1.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2829.23198578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31606298
PAW double counting = 5749.80221231 -5688.37212328
entropy T*S EENTRO = 0.02053305
eigenvalues EBANDS = -568.84417672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39190287 eV
energy without entropy = -90.41243592 energy(sigma->0) = -90.39874722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3199980E-02 (-0.7462425E-03)
number of electron 50.0000167 magnetization
augmentation part 2.0454071 magnetization
Broyden mixing:
rms(total) = 0.13764E-01 rms(broyden)= 0.13754E-01
rms(prec ) = 0.24200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
2.6353 2.6353 0.9658 1.1399 1.1399 1.0525 1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2831.74326264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39063641
PAW double counting = 5749.17540380 -5687.73214042
entropy T*S EENTRO = 0.02037520
eigenvalues EBANDS = -566.42368977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39510285 eV
energy without entropy = -90.41547804 energy(sigma->0) = -90.40189458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2574215E-02 (-0.2036909E-03)
number of electron 50.0000167 magnetization
augmentation part 2.0435532 magnetization
Broyden mixing:
rms(total) = 0.83197E-02 rms(broyden)= 0.83176E-02
rms(prec ) = 0.15455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
3.3627 2.5416 2.0414 0.9260 1.0840 1.0840 1.0624 1.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2832.70094809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38194837
PAW double counting = 5731.01247308 -5669.56716258
entropy T*S EENTRO = 0.02030438
eigenvalues EBANDS = -565.46186679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39767706 eV
energy without entropy = -90.41798144 energy(sigma->0) = -90.40444519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3129353E-02 (-0.1392669E-03)
number of electron 50.0000167 magnetization
augmentation part 2.0421977 magnetization
Broyden mixing:
rms(total) = 0.69555E-02 rms(broyden)= 0.69529E-02
rms(prec ) = 0.10342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
4.2822 2.4286 2.4286 1.1485 1.1485 1.0604 0.8914 0.9425 0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2834.23230453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42345757
PAW double counting = 5742.29069157 -5680.84591946
entropy T*S EENTRO = 0.02019060
eigenvalues EBANDS = -563.97449673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40080642 eV
energy without entropy = -90.42099701 energy(sigma->0) = -90.40753661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2003037E-02 (-0.3689183E-04)
number of electron 50.0000167 magnetization
augmentation part 2.0412895 magnetization
Broyden mixing:
rms(total) = 0.51737E-02 rms(broyden)= 0.51727E-02
rms(prec ) = 0.74540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7870
5.2046 2.6895 2.3491 1.4909 1.0495 1.0495 1.0796 1.0796 0.9389 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2834.75365500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43710301
PAW double counting = 5745.80892299 -5684.36652296
entropy T*S EENTRO = 0.02016190
eigenvalues EBANDS = -563.46639396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40280945 eV
energy without entropy = -90.42297135 energy(sigma->0) = -90.40953009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1470870E-02 (-0.9869291E-04)
number of electron 50.0000167 magnetization
augmentation part 2.0435954 magnetization
Broyden mixing:
rms(total) = 0.39173E-02 rms(broyden)= 0.39119E-02
rms(prec ) = 0.53741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8448
5.8556 2.8153 2.6314 1.7618 1.0160 1.0160 1.1391 1.1391 1.0985 0.9427
0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2834.61582589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41738158
PAW double counting = 5738.54220924 -5677.09458623
entropy T*S EENTRO = 0.02018422
eigenvalues EBANDS = -563.59121781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40428032 eV
energy without entropy = -90.42446454 energy(sigma->0) = -90.41100840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.7597763E-03 (-0.1701441E-04)
number of electron 50.0000167 magnetization
augmentation part 2.0432981 magnetization
Broyden mixing:
rms(total) = 0.23288E-02 rms(broyden)= 0.23285E-02
rms(prec ) = 0.29109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8642
6.3404 3.0086 2.3123 2.3123 1.0371 1.0371 1.1543 1.1543 1.0813 1.0813
0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2834.71580232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41955524
PAW double counting = 5741.65996660 -5680.21380109
entropy T*S EENTRO = 0.02018101
eigenvalues EBANDS = -563.49271412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40504010 eV
energy without entropy = -90.42522111 energy(sigma->0) = -90.41176710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2963440E-03 (-0.7553527E-05)
number of electron 50.0000167 magnetization
augmentation part 2.0431360 magnetization
Broyden mixing:
rms(total) = 0.87425E-03 rms(broyden)= 0.87321E-03
rms(prec ) = 0.12089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
6.9704 3.4571 2.4366 2.4366 1.5968 1.0417 1.0417 1.1801 1.1801 1.0620
1.0620 0.8864 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2834.65704143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41565454
PAW double counting = 5742.08413869 -5680.63758288
entropy T*S EENTRO = 0.02015880
eigenvalues EBANDS = -563.54823874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40533644 eV
energy without entropy = -90.42549525 energy(sigma->0) = -90.41205604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1502389E-03 (-0.3251822E-05)
number of electron 50.0000167 magnetization
augmentation part 2.0427351 magnetization
Broyden mixing:
rms(total) = 0.62047E-03 rms(broyden)= 0.61952E-03
rms(prec ) = 0.81950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9292
7.3273 3.9845 2.6213 2.1924 1.5799 1.0494 1.0494 1.1758 1.1758 1.1110
1.1110 0.9521 0.8786 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2834.69443723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41816359
PAW double counting = 5744.09518053 -5682.64924969
entropy T*S EENTRO = 0.02014513
eigenvalues EBANDS = -563.51286359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40548668 eV
energy without entropy = -90.42563181 energy(sigma->0) = -90.41220173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2430677E-04 (-0.3080481E-06)
number of electron 50.0000167 magnetization
augmentation part 2.0427546 magnetization
Broyden mixing:
rms(total) = 0.52320E-03 rms(broyden)= 0.52315E-03
rms(prec ) = 0.67452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9691
7.4986 4.1285 2.5341 2.2427 2.2427 1.0506 1.0506 1.2117 1.2117 1.4005
1.2161 1.1300 0.8942 0.8627 0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2834.68643350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41770857
PAW double counting = 5743.72094069 -5682.27488936
entropy T*S EENTRO = 0.02015629
eigenvalues EBANDS = -563.52056825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40551099 eV
energy without entropy = -90.42566728 energy(sigma->0) = -90.41222975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5547128E-04 (-0.1096682E-05)
number of electron 50.0000167 magnetization
augmentation part 2.0428308 magnetization
Broyden mixing:
rms(total) = 0.32175E-03 rms(broyden)= 0.32153E-03
rms(prec ) = 0.41265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
7.7503 4.5101 2.7414 2.7414 2.1709 1.5925 1.0495 1.0495 1.0535 1.0535
1.0930 1.0930 0.9214 0.9214 0.8945 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2834.66930031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41717765
PAW double counting = 5742.52273731 -5681.07654272
entropy T*S EENTRO = 0.02017006
eigenvalues EBANDS = -563.53738302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40556646 eV
energy without entropy = -90.42573652 energy(sigma->0) = -90.41228981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5154102E-05 (-0.3354444E-06)
number of electron 50.0000167 magnetization
augmentation part 2.0428308 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.28242338
-Hartree energ DENC = -2834.66586327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41701481
PAW double counting = 5742.58205007 -5681.13579110
entropy T*S EENTRO = 0.02015982
eigenvalues EBANDS = -563.54071652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40557161 eV
energy without entropy = -90.42573143 energy(sigma->0) = -90.41229155
--------------------------------------------------------------------------------------------------------
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 -79.7058 2 -79.6856 3 -79.6472 4 -79.6493 5 -93.1033
6 -93.0964 7 -92.9747 8 -92.8213 9 -39.6859 10 -39.6448
11 -39.6255 12 -39.6330 13 -39.5465 14 -39.6552 15 -39.7815
16 -39.7540 17 -39.8211 18 -44.0461
E-fermi : -5.7962 XC(G=0): -2.6630 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2244 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.039 -0.016 0.005 0.049 0.020 -0.007
-16.766 20.573 0.050 0.020 -0.007 -0.063 -0.025 0.009
-0.039 0.050 -10.254 0.022 -0.044 12.666 -0.030 0.059
-0.016 0.020 0.022 -10.262 0.067 -0.030 12.678 -0.090
0.005 -0.007 -0.044 0.067 -10.337 0.059 -0.090 12.778
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0.020 -0.025 -0.030 12.678 -0.090 0.040 -15.582 0.121
-0.007 0.009 0.059 -0.090 12.778 -0.079 0.121 -15.717
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.136 0.053 -0.018 0.055 0.021 -0.007
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0.136 0.126 2.280 -0.044 0.088 0.285 -0.030 0.060
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-0.007 -0.003 0.060 -0.092 0.399 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -30.14211 943.00468 -47.58224 -13.09551 -136.35350 -595.80214
Hartree 723.98098 1365.98495 744.71190 -42.60202 -80.93000 -430.61202
E(xc) -204.28242 -203.51574 -204.43935 0.17265 -0.12898 -0.28967
Local -1274.56849 -2860.14579 -1291.06137 68.20546 211.57130 1014.62589
n-local 16.90255 16.75397 15.94008 0.27685 -0.37386 -0.25244
augment 7.28758 6.31497 8.14417 -0.78578 0.29472 0.40518
Kinetic 750.67820 721.16438 763.86146 -12.04187 5.98348 11.76836
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6106500 -2.9055423 -2.8922949 0.1297676 0.0631600 -0.1568325
in kB -4.1827242 -4.6551940 -4.6339694 0.2079106 0.1011935 -0.2512734
external PRESSURE = -4.4906292 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.171E+03 0.513E+02 0.447E+02 -.187E+03 -.577E+02 -.227E+01 0.159E+02 0.642E+01 0.238E-04 0.147E-03 0.490E-03
-.180E+02 -.404E+02 0.128E+03 0.285E+01 0.358E+02 -.139E+03 0.152E+02 0.467E+01 0.106E+02 0.894E-03 0.412E-03 0.229E-03
0.176E+02 0.632E+02 -.157E+03 -.655E+01 -.672E+02 0.172E+03 -.110E+02 0.398E+01 -.144E+02 0.112E-03 -.652E-03 0.310E-03
0.105E+03 -.142E+03 0.511E+02 -.134E+03 0.136E+03 -.751E+02 0.284E+02 0.519E+01 0.240E+02 -.661E-03 0.647E-03 -.112E-03
0.101E+03 0.142E+03 -.399E+01 -.103E+03 -.144E+03 0.358E+01 0.290E+01 0.229E+01 0.379E+00 -.969E-03 -.831E-04 0.108E-02
-.159E+03 0.598E+02 0.310E+02 0.163E+03 -.605E+02 -.310E+02 -.380E+01 0.801E+00 0.699E-02 0.123E-02 -.473E-04 0.461E-06
0.844E+02 -.467E+02 -.142E+03 -.865E+02 0.484E+02 0.144E+03 0.205E+01 -.171E+01 -.252E+01 -.156E-04 0.223E-03 -.421E-03
-.439E+02 -.142E+03 0.477E+02 0.444E+02 0.146E+03 -.479E+02 -.429E+00 -.333E+01 0.153E+00 0.447E-04 0.843E-03 0.291E-04
0.608E+01 0.445E+02 -.238E+02 -.591E+01 -.472E+02 0.254E+02 -.160E+00 0.274E+01 -.162E+01 -.834E-04 -.797E-04 0.866E-04
0.443E+02 0.160E+02 0.270E+02 -.469E+02 -.159E+02 -.290E+02 0.251E+01 -.661E-01 0.195E+01 -.817E-04 -.435E-04 0.103E-03
-.309E+02 0.273E+02 0.355E+02 0.322E+02 -.290E+02 -.379E+02 -.135E+01 0.165E+01 0.240E+01 0.745E-04 -.599E-04 -.221E-04
-.442E+02 -.198E+00 -.274E+02 0.462E+02 0.793E+00 0.297E+02 -.207E+01 -.597E+00 -.228E+01 0.767E-04 -.127E-04 0.384E-04
0.490E+02 -.206E+00 -.185E+02 -.523E+02 -.189E+00 0.189E+02 0.318E+01 0.347E+00 -.344E+00 -.544E-04 0.498E-05 0.960E-05
-.968E+01 -.185E+02 -.454E+02 0.111E+02 0.195E+02 0.480E+02 -.141E+01 -.100E+01 -.264E+01 -.986E-06 0.518E-04 0.488E-04
0.246E+02 -.288E+02 0.223E+02 -.273E+02 0.300E+02 -.232E+02 0.273E+01 -.131E+01 0.857E+00 0.546E-04 0.570E-04 0.340E-04
-.299E+02 -.203E+02 0.285E+02 0.321E+02 0.210E+02 -.305E+02 -.223E+01 -.730E+00 0.204E+01 -.327E-04 0.649E-04 0.368E-05
-.218E+02 -.286E+02 -.247E+02 0.226E+02 0.297E+02 0.274E+02 -.852E+00 -.110E+01 -.269E+01 -.389E-04 0.557E-04 -.549E-05
-.570E+02 -.784E+02 -.271E+01 0.634E+02 0.842E+02 0.253E+01 -.623E+01 -.571E+01 0.210E+00 -.450E-03 -.271E-03 0.166E-04
-----------------------------------------------------------------------------------------------
-.252E+02 -.220E+02 -.225E+02 -.284E-13 0.185E-12 0.329E-13 0.252E+02 0.220E+02 0.225E+02 0.127E-03 0.126E-02 0.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64214 2.51246 4.89134 -0.039910 -0.042808 0.038183
5.29266 4.84345 3.70640 0.006971 0.025884 -0.012392
3.19509 3.62793 6.88611 0.054800 0.043328 0.044019
2.67984 6.17780 6.01123 -0.127874 -0.093608 0.025502
3.28546 2.39634 5.80749 0.047073 0.019336 -0.028591
5.86462 3.42514 4.30317 0.083220 0.047388 -0.049210
2.52779 5.08924 7.24793 -0.055763 0.032834 -0.034226
5.48976 6.47763 3.63661 0.024539 -0.006233 -0.005320
3.36120 1.11792 6.56003 0.014491 -0.006678 0.026533
2.10905 2.42714 4.90190 -0.081255 -0.005677 -0.047524
6.49116 2.66430 3.19471 0.004600 -0.038037 -0.029327
6.84581 3.71572 5.38825 -0.017876 -0.002473 0.029782
1.06592 4.91821 7.41143 -0.073950 -0.047906 0.046050
3.19967 5.57281 8.48681 0.012204 0.009087 -0.035305
4.20115 7.10351 3.23294 -0.016965 -0.015864 -0.028946
6.55932 6.82620 2.65600 -0.018086 0.002884 -0.004437
5.88614 7.01320 4.97767 -0.020291 -0.013683 0.034847
3.40409 6.81617 6.01055 0.204074 0.092225 0.030362
-----------------------------------------------------------------------------------
total drift: 0.020241 -0.007380 0.028673
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4055716146 eV
energy without entropy= -90.4257314337 energy(sigma->0) = -90.41229155
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.219
2 1.234 2.974 0.005 4.213
3 1.236 2.974 0.005 4.215
4 1.244 2.949 0.010 4.204
5 0.671 0.960 0.309 1.940
6 0.670 0.961 0.311 1.942
7 0.674 0.961 0.299 1.935
8 0.686 0.979 0.204 1.870
9 0.153 0.001 0.000 0.153
10 0.153 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 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
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 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.299
User time (sec): 159.451
System time (sec): 0.848
Elapsed time (sec): 160.489
Maximum memory used (kb): 889348.
Average memory used (kb): N/A
Minor page faults: 172520
Major page faults: 0
Voluntary context switches: 2631