./iterations/neb0_image06_iter68_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 2024.09.29 23:39:04
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 0.469 0.221 0.485- 6 1.64 5 1.66
2 0.540 0.468 0.407- 6 1.63 8 1.63
3 0.329 0.357 0.676- 7 1.64 5 1.65
4 0.365 0.590 0.552- 7 1.65 8 1.69
5 0.331 0.227 0.576- 9 1.48 10 1.49 3 1.65 1 1.66
6 0.594 0.319 0.443- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.295 0.518 0.682- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.499 0.619 0.452- 17 1.49 16 1.51 2 1.63 4 1.69
9 0.329 0.107 0.663- 5 1.48
10 0.215 0.232 0.482- 5 1.49
11 0.657 0.267 0.319- 6 1.49
12 0.690 0.335 0.557- 6 1.50
13 0.148 0.539 0.676- 7 1.49
14 0.349 0.570 0.810- 7 1.48
15 0.369 0.784 0.425-
16 0.504 0.682 0.314- 8 1.51
17 0.599 0.692 0.534- 8 1.49
18 0.328 0.745 0.478-
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)
0.469036450 0.220590820 0.484817740
0.540239720 0.468350540 0.407092930
0.328728150 0.357182610 0.676118930
0.365365820 0.590473570 0.552237090
0.330520980 0.226706250 0.575944310
0.593628750 0.318977880 0.443427980
0.295199190 0.517535230 0.681941120
0.498573910 0.619396980 0.451510620
0.328575330 0.107329980 0.663406830
0.215082000 0.231845330 0.481661990
0.656903310 0.266504070 0.319166270
0.690090220 0.335051300 0.557014610
0.148285220 0.539132170 0.676141680
0.349186490 0.570424350 0.809569220
0.369413800 0.784250200 0.425379450
0.503974310 0.682259070 0.313833530
0.599115480 0.691701620 0.534163970
0.328166970 0.744805960 0.477629710
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)
0.46903645 0.22059082 0.48481774
0.54023972 0.46835054 0.40709293
0.32872815 0.35718261 0.67611893
0.36536582 0.59047357 0.55223709
0.33052098 0.22670625 0.57594431
0.59362875 0.31897788 0.44342798
0.29519919 0.51753523 0.68194112
0.49857391 0.61939698 0.45151062
0.32857533 0.10732998 0.66340683
0.21508200 0.23184533 0.48166199
0.65690331 0.26650407 0.31916627
0.69009022 0.33505130 0.55701461
0.14828522 0.53913217 0.67614168
0.34918649 0.57042435 0.80956922
0.36941380 0.78425020 0.42537945
0.50397431 0.68225907 0.31383353
0.59911548 0.69170162 0.53416397
0.32816697 0.74480596 0.47762971
position of ions in cartesian coordinates (Angst):
4.69036450 2.20590820 4.84817740
5.40239720 4.68350540 4.07092930
3.28728150 3.57182610 6.76118930
3.65365820 5.90473570 5.52237090
3.30520980 2.26706250 5.75944310
5.93628750 3.18977880 4.43427980
2.95199190 5.17535230 6.81941120
4.98573910 6.19396980 4.51510620
3.28575330 1.07329980 6.63406830
2.15082000 2.31845330 4.81661990
6.56903310 2.66504070 3.19166270
6.90090220 3.35051300 5.57014610
1.48285220 5.39132170 6.76141680
3.49186490 5.70424350 8.09569220
3.69413800 7.84250200 4.25379450
5.03974310 6.82259070 3.13833530
5.99115480 6.91701620 5.34163970
3.28166970 7.44805960 4.77629710
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3759404E+03 (-0.1431307E+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 = 1149.97821882
-Hartree energ DENC = -2939.47052610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64727545
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00146642
eigenvalues EBANDS = -267.93788849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.94043125 eV
energy without entropy = 375.94189767 energy(sigma->0) = 375.94092005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3717186E+03 (-0.3593920E+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 = 1149.97821882
-Hartree energ DENC = -2939.47052610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64727545
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00306601
eigenvalues EBANDS = -639.66098253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.22186963 eV
energy without entropy = 4.21880362 energy(sigma->0) = 4.22084763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9969899E+02 (-0.9937648E+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 = 1149.97821882
-Hartree energ DENC = -2939.47052610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64727545
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01558316
eigenvalues EBANDS = -739.37249439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47712507 eV
energy without entropy = -95.49270824 energy(sigma->0) = -95.48231946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4624002E+01 (-0.4612691E+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 = 1149.97821882
-Hartree energ DENC = -2939.47052610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64727545
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723678
eigenvalues EBANDS = -743.99815050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10112756 eV
energy without entropy = -100.11836434 energy(sigma->0) = -100.10687315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9522890E-01 (-0.9518934E-01)
number of electron 50.0000034 magnetization
augmentation part 2.7012153 magnetization
Broyden mixing:
rms(total) = 0.22631E+01 rms(broyden)= 0.22622E+01
rms(prec ) = 0.27657E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -2939.47052610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64727545
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01693763
eigenvalues EBANDS = -744.09308025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19635646 eV
energy without entropy = -100.21329409 energy(sigma->0) = -100.20200234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8617350E+01 (-0.3076025E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1345884 magnetization
Broyden mixing:
rms(total) = 0.11791E+01 rms(broyden)= 0.11787E+01
rms(prec ) = 0.13110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
1.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3041.99623219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.36172572
PAW double counting = 3147.02172230 -3085.40279424
entropy T*S EENTRO = 0.01869530
eigenvalues EBANDS = -638.19549353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57900663 eV
energy without entropy = -91.59770193 energy(sigma->0) = -91.58523840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8454126E+00 (-0.1692125E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0449546 magnetization
Broyden mixing:
rms(total) = 0.48143E+00 rms(broyden)= 0.48136E+00
rms(prec ) = 0.58673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
1.1183 1.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3069.11811225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.49150071
PAW double counting = 4842.48927668 -4780.99241167
entropy T*S EENTRO = 0.01789506
eigenvalues EBANDS = -612.23511257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73359403 eV
energy without entropy = -90.75148909 energy(sigma->0) = -90.73955905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3850832E+00 (-0.5398989E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0643921 magnetization
Broyden mixing:
rms(total) = 0.16490E+00 rms(broyden)= 0.16489E+00
rms(prec ) = 0.22649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1857 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3085.12911568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75301884
PAW double counting = 5595.60972490 -5534.11544710
entropy T*S EENTRO = 0.01586380
eigenvalues EBANDS = -597.09592561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34851084 eV
energy without entropy = -90.36437464 energy(sigma->0) = -90.35379877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8989252E-01 (-0.1306866E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0671651 magnetization
Broyden mixing:
rms(total) = 0.42411E-01 rms(broyden)= 0.42391E-01
rms(prec ) = 0.87597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
2.4137 1.0984 1.0984 1.6247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3101.52781315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75201809
PAW double counting = 5892.08240861 -5830.63900362
entropy T*S EENTRO = 0.01464470
eigenvalues EBANDS = -581.55424297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25861832 eV
energy without entropy = -90.27326302 energy(sigma->0) = -90.26349989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9926838E-02 (-0.4782266E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0568116 magnetization
Broyden mixing:
rms(total) = 0.31458E-01 rms(broyden)= 0.31446E-01
rms(prec ) = 0.55227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
2.4862 2.4862 0.9491 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3111.56770905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14559136
PAW double counting = 5909.03823023 -5847.60935041
entropy T*S EENTRO = 0.01410050
eigenvalues EBANDS = -571.88292412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24869148 eV
energy without entropy = -90.26279198 energy(sigma->0) = -90.25339165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4678104E-02 (-0.1313789E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0640451 magnetization
Broyden mixing:
rms(total) = 0.16228E-01 rms(broyden)= 0.16220E-01
rms(prec ) = 0.31481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
2.6802 2.2651 0.9367 1.1568 1.1568 1.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3113.03902499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05453225
PAW double counting = 5818.18445695 -5756.70768586
entropy T*S EENTRO = 0.01392441
eigenvalues EBANDS = -570.37294236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25336958 eV
energy without entropy = -90.26729400 energy(sigma->0) = -90.25801106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.2024906E-02 (-0.2653351E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0642710 magnetization
Broyden mixing:
rms(total) = 0.13001E-01 rms(broyden)= 0.13001E-01
rms(prec ) = 0.22838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
3.1886 2.6365 1.6609 0.9540 1.1369 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3115.51059012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14196193
PAW double counting = 5837.58245754 -5776.10493660
entropy T*S EENTRO = 0.01370541
eigenvalues EBANDS = -567.99136266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25539449 eV
energy without entropy = -90.26909990 energy(sigma->0) = -90.25996296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4801597E-02 (-0.3821972E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0598294 magnetization
Broyden mixing:
rms(total) = 0.74751E-02 rms(broyden)= 0.74672E-02
rms(prec ) = 0.12100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
3.8291 2.4830 2.2464 0.9474 1.1026 1.1026 1.0260 1.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3117.79613721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18273102
PAW double counting = 5844.62985957 -5783.15320431
entropy T*S EENTRO = 0.01346379
eigenvalues EBANDS = -565.75027897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26019609 eV
energy without entropy = -90.27365988 energy(sigma->0) = -90.26468402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1631312E-02 (-0.5030360E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0603215 magnetization
Broyden mixing:
rms(total) = 0.57524E-02 rms(broyden)= 0.57522E-02
rms(prec ) = 0.88917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8202
4.7353 2.5203 2.5203 1.2155 1.2155 0.9203 1.0827 1.0861 1.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3118.27154161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19073074
PAW double counting = 5847.34972080 -5785.87036766
entropy T*S EENTRO = 0.01348838
eigenvalues EBANDS = -565.28722806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26182740 eV
energy without entropy = -90.27531578 energy(sigma->0) = -90.26632353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3201464E-02 (-0.8901881E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0609618 magnetization
Broyden mixing:
rms(total) = 0.35704E-02 rms(broyden)= 0.35673E-02
rms(prec ) = 0.52331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
5.7486 2.6885 2.3223 1.7317 1.1083 1.1083 0.9472 0.9472 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3118.64240497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19230636
PAW double counting = 5846.88462334 -5785.40738277
entropy T*S EENTRO = 0.01360292
eigenvalues EBANDS = -564.91914376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26502886 eV
energy without entropy = -90.27863178 energy(sigma->0) = -90.26956317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9710973E-03 (-0.1808355E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0616988 magnetization
Broyden mixing:
rms(total) = 0.29848E-02 rms(broyden)= 0.29842E-02
rms(prec ) = 0.41230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8338
6.0405 2.7396 2.5045 1.7632 1.1107 1.1107 0.9050 1.0167 1.0167 0.9821
0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3118.52407745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17860795
PAW double counting = 5841.58352051 -5780.10434004
entropy T*S EENTRO = 0.01359791
eigenvalues EBANDS = -565.02667883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26599996 eV
energy without entropy = -90.27959787 energy(sigma->0) = -90.27053260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.5750009E-03 (-0.8410675E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0618266 magnetization
Broyden mixing:
rms(total) = 0.14725E-02 rms(broyden)= 0.14715E-02
rms(prec ) = 0.22102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
7.0135 3.3769 2.5584 2.3037 1.0869 1.0869 1.4015 1.0829 1.0829 0.9205
1.0265 1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3118.54477565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17853110
PAW double counting = 5843.67786256 -5782.19878797
entropy T*S EENTRO = 0.01354930
eigenvalues EBANDS = -565.00632433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26657496 eV
energy without entropy = -90.28012426 energy(sigma->0) = -90.27109140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.6680456E-03 (-0.1011645E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0615705 magnetization
Broyden mixing:
rms(total) = 0.98048E-03 rms(broyden)= 0.97993E-03
rms(prec ) = 0.12442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9593
7.2607 3.7291 2.6082 2.2404 1.5898 1.0360 1.0360 1.0749 1.0749 0.9129
0.9129 0.9975 0.9975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3118.48656900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17438218
PAW double counting = 5844.59432658 -5783.11562309
entropy T*S EENTRO = 0.01353663
eigenvalues EBANDS = -565.06066632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26724301 eV
energy without entropy = -90.28077964 energy(sigma->0) = -90.27175522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7038169E-04 (-0.5590223E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0615004 magnetization
Broyden mixing:
rms(total) = 0.91335E-03 rms(broyden)= 0.91329E-03
rms(prec ) = 0.11531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0219
7.6222 4.1092 2.5285 2.5285 1.8844 1.1176 1.1176 1.1758 1.1758 0.9289
1.0107 1.0107 1.0482 1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3118.49514486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17505960
PAW double counting = 5845.11373387 -5783.63514840
entropy T*S EENTRO = 0.01354356
eigenvalues EBANDS = -565.05272717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26731339 eV
energy without entropy = -90.28085695 energy(sigma->0) = -90.27182791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.9772153E-04 (-0.1670032E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0613806 magnetization
Broyden mixing:
rms(total) = 0.39530E-03 rms(broyden)= 0.39491E-03
rms(prec ) = 0.51873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
7.6521 4.3052 2.5928 2.5928 1.8811 1.1262 1.1262 1.1742 1.1742 1.0352
1.0352 0.9341 1.0102 1.0102 0.5856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3118.49076180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17549101
PAW double counting = 5844.79050741 -5783.31218651
entropy T*S EENTRO = 0.01356886
eigenvalues EBANDS = -565.05740009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26741111 eV
energy without entropy = -90.28097997 energy(sigma->0) = -90.27193406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1016956E-04 (-0.5306532E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0614115 magnetization
Broyden mixing:
rms(total) = 0.33332E-03 rms(broyden)= 0.33321E-03
rms(prec ) = 0.42007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
7.6624 4.3807 2.5486 2.5486 1.8534 1.1475 1.1475 1.0246 1.0246 1.1295
1.1295 1.2058 0.9249 0.9249 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3118.48574122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17515412
PAW double counting = 5844.53797537 -5783.05957399
entropy T*S EENTRO = 0.01357055
eigenvalues EBANDS = -565.06217611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26742128 eV
energy without entropy = -90.28099183 energy(sigma->0) = -90.27194479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.6230771E-05 (-0.1537927E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0614115 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.97821882
-Hartree energ DENC = -3118.48617044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17513116
PAW double counting = 5844.47383526 -5782.99544895
entropy T*S EENTRO = 0.01356454
eigenvalues EBANDS = -565.06170910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26742751 eV
energy without entropy = -90.28099205 energy(sigma->0) = -90.27194902
--------------------------------------------------------------------------------------------------------
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 -79.6241 2 -79.5190 3 -79.7205 4 -79.6366 5 -93.1431
6 -92.9839 7 -93.1536 8 -93.3284 9 -39.6828 10 -39.6844
11 -39.5567 12 -39.5192 13 -39.7330 14 -39.7233 15 -40.6841
16 -39.5224 17 -39.7066 18 -41.0775
E-fermi : -5.5871 XC(G=0): -2.5628 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2971 2.00000
2 -23.7623 2.00000
3 -23.7100 2.00000
4 -23.1433 2.00000
5 -14.3474 2.00000
6 -13.1211 2.00000
7 -13.0147 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.746 20.547 0.063 0.029 -0.005 -0.079 -0.036 0.006
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-0.023 0.029 0.010 -10.240 0.060 -0.014 12.649 -0.080
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.002 0.053 -0.081 0.400 0.015 -0.023 0.074
------------------------ 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 17.63628 1301.59096 -169.25119 -62.83729 -65.51975 -738.20072
Hartree 754.30210 1725.73739 638.44378 -50.58089 -47.01896 -484.96253
E(xc) -204.75664 -204.04854 -205.00920 -0.15203 -0.18777 -0.65507
Local -1351.30106 -3584.37236 -1058.44110 113.00404 109.97301 1201.06540
n-local 13.01791 14.20247 16.12447 1.42921 1.00595 -0.14928
augment 7.81173 6.96210 7.75970 -0.15845 -0.08103 0.76013
Kinetic 752.58685 734.85519 758.11047 -3.16161 1.11200 23.79245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1697735 2.4602740 -4.7300072 -2.4570210 -0.7165484 1.6503912
in kB -5.0785393 3.9417953 -7.5783104 -3.9365834 -1.1480376 2.6442194
external PRESSURE = -2.9050181 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
-----------------------------------------------------------------------------------------------
-.386E+02 0.203E+03 0.696E+02 0.401E+02 -.223E+03 -.788E+02 -.173E+01 0.201E+02 0.949E+01 0.158E-03 -.117E-02 -.514E-03
-.106E+03 -.348E+02 0.167E+03 0.104E+03 0.349E+02 -.184E+03 0.268E+01 -.313E+00 0.172E+02 0.320E-03 -.718E-04 -.495E-03
0.654E+02 0.713E+02 -.192E+03 -.591E+02 -.776E+02 0.211E+03 -.637E+01 0.608E+01 -.184E+02 0.923E-04 -.411E-03 0.990E-03
0.899E+02 -.142E+03 -.959E+01 -.987E+02 0.149E+03 0.295E+01 0.906E+01 -.796E+01 0.667E+01 -.507E-03 0.943E-03 -.211E-03
0.118E+03 0.142E+03 -.108E+02 -.120E+03 -.144E+03 0.110E+02 0.296E+01 0.226E+01 -.362E+00 0.265E-03 0.253E-03 0.322E-03
-.176E+03 0.754E+02 0.413E+02 0.179E+03 -.747E+02 -.415E+02 -.255E+01 -.669E+00 0.161E+00 -.940E-04 -.535E-03 0.560E-05
0.110E+03 -.840E+02 -.142E+03 -.112E+03 0.849E+02 0.145E+03 0.184E+01 -.829E+00 -.268E+01 0.117E-03 -.398E-03 0.141E-05
-.733E+02 -.162E+03 0.587E+02 0.804E+02 0.161E+03 -.606E+02 -.710E+01 -.213E+00 0.194E+01 -.187E-03 0.376E-03 0.184E-03
0.108E+02 0.424E+02 -.289E+02 -.108E+02 -.451E+02 0.308E+02 0.276E-01 0.260E+01 -.193E+01 -.345E-04 -.145E-03 0.607E-04
0.461E+02 0.150E+02 0.273E+02 -.486E+02 -.149E+02 -.292E+02 0.243E+01 -.962E-01 0.201E+01 -.911E-04 -.443E-04 -.432E-04
-.323E+02 0.216E+02 0.406E+02 0.337E+02 -.228E+02 -.431E+02 -.134E+01 0.107E+01 0.268E+01 0.826E-04 -.924E-04 -.129E-03
-.467E+02 0.523E+01 -.288E+02 0.487E+02 -.507E+01 0.311E+02 -.199E+01 -.372E+00 -.233E+01 0.101E-03 0.142E-04 0.841E-04
0.517E+02 -.138E+02 -.120E+02 -.549E+02 0.142E+02 0.118E+02 0.315E+01 -.455E+00 0.967E-01 -.144E-03 0.396E-04 0.828E-04
-.522E+01 -.223E+02 -.496E+02 0.648E+01 0.235E+02 0.524E+02 -.115E+01 -.114E+01 -.278E+01 0.345E-06 0.873E-04 0.121E-03
0.321E+01 -.396E+02 0.280E+02 -.148E+01 0.429E+02 -.312E+02 -.228E+01 -.263E+01 0.326E+01 -.777E-05 0.900E-04 0.599E-04
-.849E+01 -.294E+02 0.454E+02 0.825E+01 0.306E+02 -.477E+02 -.260E+00 -.118E+01 0.278E+01 0.553E-04 0.117E-03 -.143E-03
-.400E+02 -.332E+02 -.184E+02 0.421E+02 0.347E+02 0.202E+02 -.215E+01 -.155E+01 -.172E+01 0.296E-04 0.901E-04 0.575E-04
0.333E+02 -.324E+02 0.197E+01 -.361E+02 0.311E+02 0.831E+00 0.282E+01 0.237E+01 -.330E+01 -.222E-04 0.560E-05 0.133E-03
-----------------------------------------------------------------------------------------------
0.194E+01 -.171E+02 -.128E+02 -.355E-13 0.156E-12 0.822E-14 -.194E+01 0.171E+02 0.128E+02 0.135E-03 -.850E-03 0.568E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69036 2.20591 4.84818 -0.284073 -0.010188 0.281544
5.40240 4.68351 4.07093 0.310278 -0.254280 -0.111886
3.28728 3.57183 6.76119 -0.023092 -0.231942 0.045830
3.65366 5.90474 5.52237 0.287292 -0.355281 0.024169
3.30521 2.26706 5.75944 0.258196 -0.110910 -0.162265
5.93629 3.18978 4.43428 0.348987 -0.007835 -0.047015
2.95199 5.17535 6.81941 0.186858 0.043969 -0.225636
4.98574 6.19397 4.51511 -0.041550 -0.251469 0.058237
3.28575 1.07330 6.63407 -0.033809 -0.113139 -0.011525
2.15082 2.31845 4.81662 -0.002537 0.005133 0.054947
6.56903 2.66504 3.19166 -0.011689 -0.144510 0.159852
6.90090 3.35051 5.57015 -0.041485 -0.217640 -0.063108
1.48285 5.39132 6.76142 -0.030856 0.029077 -0.113526
3.49186 5.70424 8.09569 0.106398 0.037628 0.012249
3.69414 7.84250 4.25379 -0.548951 0.648055 0.026587
5.03974 6.82259 3.13834 -0.500229 -0.048650 0.455200
5.99115 6.91702 5.34164 -0.024528 -0.058850 0.107811
3.28167 7.44806 4.77630 0.044791 1.040835 -0.491464
-----------------------------------------------------------------------------------
total drift: 0.003538 -0.001079 -0.006116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2674275104 eV
energy without entropy= -90.2809920475 energy(sigma->0) = -90.27194902
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.964 0.005 4.208
2 1.237 2.991 0.005 4.232
3 1.237 2.974 0.005 4.216
4 1.236 2.971 0.005 4.211
5 0.673 0.952 0.299 1.924
6 0.673 0.964 0.314 1.951
7 0.672 0.959 0.308 1.939
8 0.666 0.926 0.297 1.889
9 0.153 0.001 0.000 0.154
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 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.149 0.001 0.000 0.150
17 0.152 0.001 0.000 0.152
18 0.150 0.002 0.000 0.152
--------------------------------------------------
tot 9.16 15.71 1.24 26.10
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.868
User time (sec): 156.989
System time (sec): 0.880
Elapsed time (sec): 158.054
Maximum memory used (kb): 883304.
Average memory used (kb): N/A
Minor page faults: 157596
Major page faults: 0
Voluntary context switches: 3073