iterations/neb0_image05_iter191_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 05:24:09
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 0.473 0.240 0.488- 6 1.65 5 1.65
2 0.552 0.498 0.494- 8 1.64 6 1.64
3 0.285 0.363 0.643- 5 1.63 7 1.64
4 0.199 0.594 0.522- 18 0.98 7 1.67
5 0.327 0.226 0.564- 10 1.49 9 1.50 3 1.63 1 1.65
6 0.600 0.343 0.466- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.249 0.521 0.665- 13 1.48 14 1.50 3 1.64 4 1.67
8 0.559 0.652 0.440- 15 1.50 16 1.50 17 1.50 2 1.64
9 0.339 0.115 0.663- 5 1.50
10 0.224 0.197 0.460- 5 1.49
11 0.645 0.334 0.324- 6 1.49
12 0.709 0.311 0.565- 6 1.50
13 0.134 0.522 0.759- 7 1.48
14 0.369 0.596 0.714- 7 1.50
15 0.467 0.726 0.532- 8 1.50
16 0.515 0.668 0.297- 8 1.50
17 0.700 0.705 0.448- 8 1.50
18 0.263 0.660 0.489- 4 0.98
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)
0.473141480 0.240184340 0.487571560
0.551936930 0.497539630 0.493670900
0.285385130 0.363264270 0.642523610
0.199175840 0.593885170 0.522098450
0.327023590 0.226184190 0.563803540
0.600308710 0.343074080 0.466411570
0.248619280 0.521436810 0.664766950
0.559279900 0.652377310 0.439976700
0.339389520 0.114613350 0.663127670
0.224455800 0.197463490 0.459509330
0.644848990 0.334080360 0.324191960
0.708722100 0.311293410 0.564830660
0.134346580 0.522110390 0.758910730
0.369136730 0.596239230 0.713790230
0.466915570 0.725701340 0.532114480
0.515241150 0.668069720 0.297495740
0.699602200 0.704915390 0.447717930
0.262556530 0.660085490 0.488546150
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)
0.47314148 0.24018434 0.48757156
0.55193693 0.49753963 0.49367090
0.28538513 0.36326427 0.64252361
0.19917584 0.59388517 0.52209845
0.32702359 0.22618419 0.56380354
0.60030871 0.34307408 0.46641157
0.24861928 0.52143681 0.66476695
0.55927990 0.65237731 0.43997670
0.33938952 0.11461335 0.66312767
0.22445580 0.19746349 0.45950933
0.64484899 0.33408036 0.32419196
0.70872210 0.31129341 0.56483066
0.13434658 0.52211039 0.75891073
0.36913673 0.59623923 0.71379023
0.46691557 0.72570134 0.53211448
0.51524115 0.66806972 0.29749574
0.69960220 0.70491539 0.44771793
0.26255653 0.66008549 0.48854615
position of ions in cartesian coordinates (Angst):
4.73141480 2.40184340 4.87571560
5.51936930 4.97539630 4.93670900
2.85385130 3.63264270 6.42523610
1.99175840 5.93885170 5.22098450
3.27023590 2.26184190 5.63803540
6.00308710 3.43074080 4.66411570
2.48619280 5.21436810 6.64766950
5.59279900 6.52377310 4.39976700
3.39389520 1.14613350 6.63127670
2.24455800 1.97463490 4.59509330
6.44848990 3.34080360 3.24191960
7.08722100 3.11293410 5.64830660
1.34346580 5.22110390 7.58910730
3.69136730 5.96239230 7.13790230
4.66915570 7.25701340 5.32114480
5.15241150 6.68069720 2.97495740
6.99602200 7.04915390 4.47717930
2.62556530 6.60085490 4.88546150
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3679642E+03 (-0.1429355E+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 = 957.41687521
-Hartree energ DENC = -2753.33502601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93283637
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00883021
eigenvalues EBANDS = -268.76649309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.96418026 eV
energy without entropy = 367.97301047 energy(sigma->0) = 367.96712366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3647757E+03 (-0.3519054E+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 = 957.41687521
-Hartree energ DENC = -2753.33502601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93283637
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00464868
eigenvalues EBANDS = -633.55570199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18845025 eV
energy without entropy = 3.18380157 energy(sigma->0) = 3.18690069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9858558E+02 (-0.9825482E+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 = 957.41687521
-Hartree energ DENC = -2753.33502601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93283637
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01678080
eigenvalues EBANDS = -732.15341786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.39713350 eV
energy without entropy = -95.41391431 energy(sigma->0) = -95.40272710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4534350E+01 (-0.4523161E+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 = 957.41687521
-Hartree energ DENC = -2753.33502601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93283637
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02150767
eigenvalues EBANDS = -736.69249500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.93148377 eV
energy without entropy = -99.95299145 energy(sigma->0) = -99.93865300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9300861E-01 (-0.9295899E-01)
number of electron 49.9999945 magnetization
augmentation part 2.6644543 magnetization
Broyden mixing:
rms(total) = 0.22057E+01 rms(broyden)= 0.22047E+01
rms(prec ) = 0.27137E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2753.33502601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93283637
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02120867
eigenvalues EBANDS = -736.78520461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02449239 eV
energy without entropy = -100.04570106 energy(sigma->0) = -100.03156194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8496897E+01 (-0.3086454E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1035559 magnetization
Broyden mixing:
rms(total) = 0.11603E+01 rms(broyden)= 0.11599E+01
rms(prec ) = 0.12915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2855.33202025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62439456
PAW double counting = 3085.52912277 -3023.91618909
entropy T*S EENTRO = 0.02243693
eigenvalues EBANDS = -631.50736679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52759546 eV
energy without entropy = -91.55003239 energy(sigma->0) = -91.53507443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7703311E+00 (-0.1848953E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0152762 magnetization
Broyden mixing:
rms(total) = 0.48198E+00 rms(broyden)= 0.48191E+00
rms(prec ) = 0.58747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
1.1461 1.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2881.07164144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65978186
PAW double counting = 4678.64620033 -4617.13437005
entropy T*S EENTRO = 0.02133870
eigenvalues EBANDS = -606.93060019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75726438 eV
energy without entropy = -90.77860308 energy(sigma->0) = -90.76437728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3696145E+00 (-0.5230418E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0391520 magnetization
Broyden mixing:
rms(total) = 0.17114E+00 rms(broyden)= 0.17113E+00
rms(prec ) = 0.23246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2098 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2895.65973285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84688364
PAW double counting = 5364.88673434 -5303.37174073
entropy T*S EENTRO = 0.01905235
eigenvalues EBANDS = -593.16087299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38764984 eV
energy without entropy = -90.40670219 energy(sigma->0) = -90.39400063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8867299E-01 (-0.1402238E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0416627 magnetization
Broyden mixing:
rms(total) = 0.43344E-01 rms(broyden)= 0.43320E-01
rms(prec ) = 0.86392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.3600 1.1059 1.1059 1.4676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2911.95518405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88383336
PAW double counting = 5676.55609609 -5615.09998633
entropy T*S EENTRO = 0.01885872
eigenvalues EBANDS = -577.75462105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29897685 eV
energy without entropy = -90.31783557 energy(sigma->0) = -90.30526309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.7303041E-02 (-0.4187810E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0313321 magnetization
Broyden mixing:
rms(total) = 0.30764E-01 rms(broyden)= 0.30751E-01
rms(prec ) = 0.54364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.2671 2.2671 0.9216 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2920.48073074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23071276
PAW double counting = 5706.37326633 -5644.92858857
entropy T*S EENTRO = 0.01969170
eigenvalues EBANDS = -569.55805171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29167381 eV
energy without entropy = -90.31136551 energy(sigma->0) = -90.29823771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3372735E-02 (-0.7153668E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0335168 magnetization
Broyden mixing:
rms(total) = 0.15089E-01 rms(broyden)= 0.15086E-01
rms(prec ) = 0.34349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
2.6510 1.9686 1.0740 1.0740 1.1967 1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2921.94288242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20159586
PAW double counting = 5658.07134183 -5596.59542636
entropy T*S EENTRO = 0.02023930
eigenvalues EBANDS = -568.10194116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29504654 eV
energy without entropy = -90.31528584 energy(sigma->0) = -90.30179298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2363484E-02 (-0.5067484E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0363128 magnetization
Broyden mixing:
rms(total) = 0.10483E-01 rms(broyden)= 0.10475E-01
rms(prec ) = 0.22943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.6519 2.6519 0.9718 1.1483 1.1483 1.1235 1.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2924.37920964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27567057
PAW double counting = 5658.21071947 -5596.72540764
entropy T*S EENTRO = 0.02032723
eigenvalues EBANDS = -565.75153641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29741003 eV
energy without entropy = -90.31773726 energy(sigma->0) = -90.30418577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3269602E-02 (-0.1141783E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0370345 magnetization
Broyden mixing:
rms(total) = 0.87888E-02 rms(broyden)= 0.87881E-02
rms(prec ) = 0.15691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
3.5708 2.5442 2.0362 0.9257 1.0892 1.0892 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2925.53423587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25694009
PAW double counting = 5632.09867612 -5570.60456776
entropy T*S EENTRO = 0.02071702
eigenvalues EBANDS = -564.59023562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30067963 eV
energy without entropy = -90.32139665 energy(sigma->0) = -90.30758530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3077366E-02 (-0.1594122E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0353937 magnetization
Broyden mixing:
rms(total) = 0.51083E-02 rms(broyden)= 0.51045E-02
rms(prec ) = 0.87027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
4.9236 2.6811 2.2420 0.9346 1.1027 1.1604 1.1604 1.0874 1.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2927.06214542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29376095
PAW double counting = 5646.54292813 -5585.05094288
entropy T*S EENTRO = 0.02113476
eigenvalues EBANDS = -563.10051894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30375700 eV
energy without entropy = -90.32489175 energy(sigma->0) = -90.31080192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2789236E-02 (-0.6309602E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0340864 magnetization
Broyden mixing:
rms(total) = 0.38862E-02 rms(broyden)= 0.38837E-02
rms(prec ) = 0.56856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
5.3199 2.6982 2.2565 1.4594 1.1173 1.1173 1.0923 1.0923 0.9167 0.8051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2927.55213471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30333399
PAW double counting = 5649.61034094 -5588.12123872
entropy T*S EENTRO = 0.02109501
eigenvalues EBANDS = -562.61996915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30654623 eV
energy without entropy = -90.32764125 energy(sigma->0) = -90.31357790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1329128E-02 (-0.4527850E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0353272 magnetization
Broyden mixing:
rms(total) = 0.32438E-02 rms(broyden)= 0.32416E-02
rms(prec ) = 0.45771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
6.0196 2.9250 2.5250 1.6513 1.0443 1.0443 0.9053 1.1230 1.1230 1.0160
1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2927.52422041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29356010
PAW double counting = 5645.67091739 -5584.17818991
entropy T*S EENTRO = 0.02107664
eigenvalues EBANDS = -562.64304558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30787536 eV
energy without entropy = -90.32895201 energy(sigma->0) = -90.31490091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7450895E-03 (-0.1893587E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0356559 magnetization
Broyden mixing:
rms(total) = 0.15867E-02 rms(broyden)= 0.15853E-02
rms(prec ) = 0.22192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
6.4398 3.0135 2.5148 2.0492 1.0277 1.0277 1.1066 1.1066 1.0094 0.9073
0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2927.57261312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29253928
PAW double counting = 5647.40364024 -5585.91071019
entropy T*S EENTRO = 0.02118100
eigenvalues EBANDS = -562.59468406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30862045 eV
energy without entropy = -90.32980145 energy(sigma->0) = -90.31568078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2515353E-03 (-0.7645177E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0356213 magnetization
Broyden mixing:
rms(total) = 0.15223E-02 rms(broyden)= 0.15217E-02
rms(prec ) = 0.19754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
7.0643 3.5473 2.5551 2.2207 1.3883 1.1246 1.1246 1.0746 1.0746 0.8981
0.8981 0.8979 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2927.52648391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28904938
PAW double counting = 5646.42406257 -5584.93071878
entropy T*S EENTRO = 0.02116202
eigenvalues EBANDS = -562.63796968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30887199 eV
energy without entropy = -90.33003401 energy(sigma->0) = -90.31592599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1810800E-03 (-0.2749791E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0353779 magnetization
Broyden mixing:
rms(total) = 0.70042E-03 rms(broyden)= 0.69991E-03
rms(prec ) = 0.94804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9143
7.3247 3.8936 2.7229 2.3710 1.6170 0.9297 1.0175 1.0175 1.0594 1.0594
0.9879 0.9879 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2927.53634044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28980831
PAW double counting = 5647.46263120 -5585.96981841
entropy T*S EENTRO = 0.02112013
eigenvalues EBANDS = -562.62848027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30905307 eV
energy without entropy = -90.33017320 energy(sigma->0) = -90.31609311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8917349E-04 (-0.1478331E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0352954 magnetization
Broyden mixing:
rms(total) = 0.39013E-03 rms(broyden)= 0.38992E-03
rms(prec ) = 0.51512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9477
7.5932 4.3244 2.7407 2.4950 1.6891 1.1373 1.1373 0.9103 0.9103 1.1494
1.1494 1.2375 0.9827 0.9431 0.8164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2927.52416877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28968588
PAW double counting = 5647.54508426 -5586.05242495
entropy T*S EENTRO = 0.02110853
eigenvalues EBANDS = -562.64045360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30914224 eV
energy without entropy = -90.33025077 energy(sigma->0) = -90.31617842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3205091E-04 (-0.1044296E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0352887 magnetization
Broyden mixing:
rms(total) = 0.42726E-03 rms(broyden)= 0.42699E-03
rms(prec ) = 0.54765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8886
7.6955 4.3844 2.5928 2.5332 1.7833 1.3857 1.1257 1.1257 0.9261 0.9261
1.0918 1.0918 0.9432 0.9432 0.8344 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2927.51701449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28955422
PAW double counting = 5647.49981299 -5586.00737243
entropy T*S EENTRO = 0.02111359
eigenvalues EBANDS = -562.64729457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30917429 eV
energy without entropy = -90.33028788 energy(sigma->0) = -90.31621215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4840323E-05 (-0.1590632E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0352887 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41687521
-Hartree energ DENC = -2927.52051534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28976672
PAW double counting = 5647.59480008 -5586.10245808
entropy T*S EENTRO = 0.02111892
eigenvalues EBANDS = -562.64391783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30917913 eV
energy without entropy = -90.33029805 energy(sigma->0) = -90.31621877
--------------------------------------------------------------------------------------------------------
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 -79.6803 2 -79.8150 3 -79.6195 4 -79.4423 5 -93.1467
6 -93.2134 7 -92.9072 8 -92.9433 9 -39.6523 10 -39.6461
11 -39.7106 12 -39.7129 13 -39.4974 14 -39.4946 15 -40.0034
16 -39.8602 17 -39.8108 18 -43.7161
E-fermi : -5.7539 XC(G=0): -2.6329 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1878 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
13.678 -16.760 -0.042 -0.026 0.007 0.052 0.032 -0.009
-16.760 20.565 0.053 0.033 -0.009 -0.067 -0.041 0.011
-0.042 0.053 -10.259 0.009 -0.050 12.675 -0.012 0.067
-0.026 0.033 0.009 -10.240 0.046 -0.012 12.648 -0.062
0.007 -0.009 -0.050 0.046 -10.346 0.067 -0.062 12.791
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total augmentation occupancy for first ion, spin component: 1
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0.145 0.136 2.280 -0.024 0.099 0.292 -0.013 0.069
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-0.011 -0.005 0.069 -0.064 0.411 0.020 -0.018 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 518.83548 1082.04463 -643.46533 -36.19160 -103.75382 -440.02512
Hartree 1214.50684 1480.27974 232.73669 -42.77013 -60.09186 -306.22110
E(xc) -203.98402 -203.24497 -204.33280 0.11497 -0.12147 -0.31199
Local -2316.27315 -3109.81668 -184.64622 86.44193 156.80279 733.22157
n-local 16.47617 16.15337 16.82583 0.61804 -1.42021 -0.36380
augment 7.42635 6.23232 7.96586 -0.60757 0.58634 0.57071
Kinetic 751.44327 718.06818 763.35695 -8.07962 8.58167 12.71694
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0360004 -2.7503510 -4.0259642 -0.4739748 0.5834425 -0.4127981
in kB -6.4663883 -4.4065501 -6.4503085 -0.7593916 0.9347784 -0.6613758
external PRESSURE = -5.7744157 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
-----------------------------------------------------------------------------------------------
-.543E+02 0.183E+03 0.814E+02 0.572E+02 -.200E+03 -.919E+02 -.281E+01 0.172E+02 0.105E+02 0.169E-03 -.185E-02 -.880E-03
-.821E+02 -.695E+02 -.142E+02 0.715E+02 0.689E+02 0.307E+02 0.107E+02 0.510E+00 -.165E+02 0.264E-03 0.395E-03 -.628E-03
0.856E+02 0.676E+02 -.141E+03 -.873E+02 -.712E+02 0.152E+03 0.174E+01 0.345E+01 -.114E+02 -.405E-03 -.244E-03 0.121E-02
0.166E+03 -.990E+02 0.955E+02 -.201E+03 0.863E+02 -.108E+03 0.349E+02 0.126E+02 0.129E+02 -.602E-03 -.555E-05 -.364E-03
0.877E+02 0.157E+03 -.747E+01 -.899E+02 -.159E+03 0.719E+01 0.233E+01 0.251E+01 0.245E+00 0.477E-03 0.304E-03 0.273E-03
-.162E+03 0.645E+02 0.527E+02 0.166E+03 -.645E+02 -.540E+02 -.325E+01 -.167E+00 0.126E+01 -.914E-04 -.208E-02 -.361E-03
0.477E+02 -.788E+02 -.145E+03 -.479E+02 0.816E+02 0.148E+03 0.217E+00 -.256E+01 -.279E+01 -.209E-03 -.497E-03 -.212E-03
-.493E+02 -.147E+03 0.627E+02 0.496E+02 0.149E+03 -.635E+02 -.145E+00 -.232E+01 0.818E+00 -.506E-04 0.168E-02 -.663E-03
0.420E+01 0.409E+02 -.315E+02 -.399E+01 -.431E+02 0.334E+02 -.269E+00 0.232E+01 -.207E+01 0.395E-04 -.126E-03 0.172E-03
0.373E+02 0.241E+02 0.312E+02 -.395E+02 -.247E+02 -.334E+02 0.218E+01 0.585E+00 0.222E+01 0.100E-04 -.192E-04 -.606E-04
-.262E+02 0.107E+02 0.473E+02 0.271E+02 -.110E+02 -.502E+02 -.919E+00 0.179E+00 0.300E+01 0.215E-04 -.159E-03 -.159E-03
-.427E+02 0.161E+02 -.243E+02 0.448E+02 -.167E+02 0.262E+02 -.226E+01 0.644E+00 -.206E+01 0.102E-03 -.109E-03 0.763E-04
0.364E+02 -.767E+01 -.400E+02 -.389E+02 0.775E+01 0.421E+02 0.250E+01 -.847E-03 -.204E+01 -.513E-04 -.596E-04 0.774E-04
-.215E+02 -.296E+02 -.382E+02 0.238E+02 0.310E+02 0.393E+02 -.249E+01 -.153E+01 -.990E+00 -.112E-04 0.994E-04 0.109E-03
0.497E+01 -.380E+02 -.154E+02 -.670E+01 0.397E+02 0.172E+02 0.182E+01 -.147E+01 -.196E+01 -.104E-03 0.240E-03 0.298E-04
0.287E+01 -.178E+02 0.439E+02 -.381E+01 0.180E+02 -.467E+02 0.864E+00 -.347E+00 0.292E+01 -.676E-05 0.126E-03 -.528E-04
-.365E+02 -.248E+02 0.400E+01 0.392E+02 0.259E+02 -.376E+01 -.288E+01 -.107E+01 -.137E+00 -.430E-04 0.653E-04 -.811E-04
-.350E+02 -.762E+02 0.418E+02 0.399E+02 0.816E+02 -.448E+02 -.510E+01 -.557E+01 0.296E+01 -.264E-03 -.236E-03 0.163E-03
-----------------------------------------------------------------------------------------------
-.372E+02 -.249E+02 0.311E+01 0.924E-13 0.284E-13 -.568E-13 0.371E+02 0.249E+02 -.310E+01 -.756E-03 -.248E-02 -.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73141 2.40184 4.87572 0.093387 0.213579 0.091506
5.51937 4.97540 4.93671 0.003057 -0.107642 -0.030658
2.85385 3.63264 6.42524 0.089647 -0.203069 0.015776
1.99176 5.93885 5.22098 0.224337 -0.054754 0.328984
3.27024 2.26184 5.63804 0.132035 0.013762 -0.037266
6.00309 3.43074 4.66412 -0.081796 -0.212888 -0.042064
2.48619 5.21437 6.64767 -0.015937 0.260113 -0.330374
5.59280 6.52377 4.39977 0.188631 0.276888 -0.032146
3.39390 1.14613 6.63128 -0.056476 0.162177 -0.097311
2.24456 1.97463 4.59509 0.034865 -0.044697 0.032586
6.44849 3.34080 3.24192 0.042748 -0.134055 0.087629
7.08722 3.11293 5.64831 -0.133074 -0.040830 -0.152790
1.34347 5.22110 7.58911 -0.035005 0.076240 0.045947
3.69137 5.96239 7.13790 -0.188879 -0.174982 0.079396
4.66916 7.25701 5.32114 0.083456 0.197800 -0.168477
5.15241 6.68070 2.97496 -0.078478 -0.112287 0.109082
6.99602 7.04915 4.47718 -0.161032 0.001544 0.103829
2.62557 6.60085 4.88546 -0.141483 -0.116900 -0.003648
-----------------------------------------------------------------------------------
total drift: -0.008198 -0.012154 0.010965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3091791305 eV
energy without entropy= -90.3302980467 energy(sigma->0) = -90.31621877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.965 0.005 4.207
2 1.235 2.977 0.005 4.218
3 1.232 2.986 0.004 4.222
4 1.248 2.930 0.011 4.189
5 0.670 0.948 0.305 1.922
6 0.671 0.952 0.303 1.926
7 0.673 0.953 0.293 1.920
8 0.687 0.978 0.206 1.871
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.151
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.70 1.13 26.00
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.824
User time (sec): 157.892
System time (sec): 0.932
Elapsed time (sec): 159.016
Maximum memory used (kb): 890372.
Average memory used (kb): N/A
Minor page faults: 170791
Major page faults: 0
Voluntary context switches: 3729