iterations/neb0_image08_iter85_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 00:26:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.218 0.489- 6 1.64 5 1.65
2 0.558 0.460 0.400- 8 1.64 6 1.64
3 0.329 0.353 0.678- 5 1.65 7 1.65
4 0.368 0.585 0.544- 7 1.65 8 1.65
5 0.333 0.221 0.578- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.515 0.675- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.100 0.664- 5 1.49
10 0.218 0.226 0.484- 5 1.49
11 0.663 0.245 0.324- 6 1.48
12 0.697 0.314 0.560- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.571 0.800- 7 1.49
15 0.333 0.843 0.417- 18 0.76
16 0.472 0.684 0.333- 8 1.48
17 0.608 0.671 0.538- 8 1.49
18 0.313 0.816 0.484- 15 0.76
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)
0.472093870 0.218498370 0.489274830
0.558452880 0.459596170 0.400410620
0.329497800 0.352589530 0.677675220
0.367955590 0.585137740 0.543534390
0.333324150 0.221238380 0.578187810
0.602482400 0.307413430 0.444380150
0.298690890 0.514774160 0.675284730
0.504561920 0.605045810 0.453707190
0.329863940 0.099662810 0.663666100
0.217798740 0.226294800 0.483689300
0.663443530 0.244651610 0.324491290
0.696841090 0.314345920 0.559869190
0.152235430 0.537942630 0.665381720
0.356390480 0.571354090 0.799943000
0.333144640 0.843427860 0.416579000
0.472193900 0.683974510 0.332650210
0.608291260 0.670685940 0.538447860
0.312823630 0.815884220 0.483885350
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)
0.47209387 0.21849837 0.48927483
0.55845288 0.45959617 0.40041062
0.32949780 0.35258953 0.67767522
0.36795559 0.58513774 0.54353439
0.33332415 0.22123838 0.57818781
0.60248240 0.30741343 0.44438015
0.29869089 0.51477416 0.67528473
0.50456192 0.60504581 0.45370719
0.32986394 0.09966281 0.66366610
0.21779874 0.22629480 0.48368930
0.66344353 0.24465161 0.32449129
0.69684109 0.31434592 0.55986919
0.15223543 0.53794263 0.66538172
0.35639048 0.57135409 0.79994300
0.33314464 0.84342786 0.41657900
0.47219390 0.68397451 0.33265021
0.60829126 0.67068594 0.53844786
0.31282363 0.81588422 0.48388535
position of ions in cartesian coordinates (Angst):
4.72093870 2.18498370 4.89274830
5.58452880 4.59596170 4.00410620
3.29497800 3.52589530 6.77675220
3.67955590 5.85137740 5.43534390
3.33324150 2.21238380 5.78187810
6.02482400 3.07413430 4.44380150
2.98690890 5.14774160 6.75284730
5.04561920 6.05045810 4.53707190
3.29863940 0.99662810 6.63666100
2.17798740 2.26294800 4.83689300
6.63443530 2.44651610 3.24491290
6.96841090 3.14345920 5.59869190
1.52235430 5.37942630 6.65381720
3.56390480 5.71354090 7.99943000
3.33144640 8.43427860 4.16579000
4.72193900 6.83974510 3.32650210
6.08291260 6.70685940 5.38447860
3.12823630 8.15884220 4.83885350
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4060 (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) : 0.3755074E+03 (-0.1427751E+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 = 1092.99062529
-Hartree energ DENC = -2884.58625009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17974752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00551657
eigenvalues EBANDS = -265.80708352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.50737376 eV
energy without entropy = 375.50185719 energy(sigma->0) = 375.50553491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3718328E+03 (-0.3584857E+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 = 1092.99062529
-Hartree energ DENC = -2884.58625009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17974752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00451880
eigenvalues EBANDS = -637.63893227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67452723 eV
energy without entropy = 3.67000843 energy(sigma->0) = 3.67302097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003610E+03 (-0.1000202E+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 = 1092.99062529
-Hartree energ DENC = -2884.58625009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17974752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01550728
eigenvalues EBANDS = -738.01087159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68642361 eV
energy without entropy = -96.70193089 energy(sigma->0) = -96.69159270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4398262E+01 (-0.4388135E+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 = 1092.99062529
-Hartree energ DENC = -2884.58625009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17974752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02076943
eigenvalues EBANDS = -742.41439562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08468549 eV
energy without entropy = -101.10545492 energy(sigma->0) = -101.09160863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8770486E-01 (-0.8766601E-01)
number of electron 50.0000147 magnetization
augmentation part 2.6940289 magnetization
Broyden mixing:
rms(total) = 0.22634E+01 rms(broyden)= 0.22625E+01
rms(prec ) = 0.27656E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -2884.58625009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17974752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02036288
eigenvalues EBANDS = -742.50169393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17239034 eV
energy without entropy = -101.19275322 energy(sigma->0) = -101.17917797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8595888E+01 (-0.3076766E+01)
number of electron 50.0000121 magnetization
augmentation part 2.1252824 magnetization
Broyden mixing:
rms(total) = 0.11854E+01 rms(broyden)= 0.11850E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -2986.20927017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96965724
PAW double counting = 3150.64619045 -3089.02645844
entropy T*S EENTRO = 0.01859191
eigenvalues EBANDS = -637.60099023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57650276 eV
energy without entropy = -92.59509467 energy(sigma->0) = -92.58270007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8592223E+00 (-0.1679880E+00)
number of electron 50.0000118 magnetization
augmentation part 2.0397378 magnetization
Broyden mixing:
rms(total) = 0.48048E+00 rms(broyden)= 0.48041E+00
rms(prec ) = 0.58504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
1.1132 1.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3012.55388860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12256713
PAW double counting = 4855.08530368 -4793.58638175
entropy T*S EENTRO = 0.01623015
eigenvalues EBANDS = -612.42688756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71728047 eV
energy without entropy = -91.73351062 energy(sigma->0) = -91.72269052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3790410E+00 (-0.5588143E-01)
number of electron 50.0000119 magnetization
augmentation part 2.0594361 magnetization
Broyden mixing:
rms(total) = 0.16198E+00 rms(broyden)= 0.16196E+00
rms(prec ) = 0.22180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.1897 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3028.32063257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42130748
PAW double counting = 5623.17318911 -5561.68314249
entropy T*S EENTRO = 0.01476345
eigenvalues EBANDS = -597.56950092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33823946 eV
energy without entropy = -91.35300291 energy(sigma->0) = -91.34316061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8294167E-01 (-0.1291119E-01)
number of electron 50.0000120 magnetization
augmentation part 2.0611996 magnetization
Broyden mixing:
rms(total) = 0.42480E-01 rms(broyden)= 0.42458E-01
rms(prec ) = 0.86425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
2.4667 1.0949 1.0949 1.7139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3044.15618241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41688798
PAW double counting = 5922.63601375 -5861.19938546
entropy T*S EENTRO = 0.01467289
eigenvalues EBANDS = -582.59308103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25529779 eV
energy without entropy = -91.26997068 energy(sigma->0) = -91.26018876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9394452E-02 (-0.4700833E-02)
number of electron 50.0000119 magnetization
augmentation part 2.0504919 magnetization
Broyden mixing:
rms(total) = 0.30739E-01 rms(broyden)= 0.30727E-01
rms(prec ) = 0.53693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
2.4996 2.4996 0.9467 1.1543 1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3054.42947433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82025829
PAW double counting = 5937.54804048 -5876.12640987
entropy T*S EENTRO = 0.01497930
eigenvalues EBANDS = -572.69907370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24590334 eV
energy without entropy = -91.26088264 energy(sigma->0) = -91.25089644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4705317E-02 (-0.1380604E-02)
number of electron 50.0000119 magnetization
augmentation part 2.0581237 magnetization
Broyden mixing:
rms(total) = 0.15555E-01 rms(broyden)= 0.15547E-01
rms(prec ) = 0.30462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6826
2.8292 2.0141 2.0141 0.9426 1.1479 1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3055.57796499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71265300
PAW double counting = 5847.08154953 -5785.61109404
entropy T*S EENTRO = 0.01489321
eigenvalues EBANDS = -571.49642184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25060866 eV
energy without entropy = -91.26550186 energy(sigma->0) = -91.25557306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2951579E-02 (-0.3218221E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0589309 magnetization
Broyden mixing:
rms(total) = 0.12813E-01 rms(broyden)= 0.12812E-01
rms(prec ) = 0.20609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7885
3.6484 2.6027 1.9571 0.9837 1.0387 1.1445 1.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3058.57194277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81265222
PAW double counting = 5868.74085907 -5807.26676057
entropy T*S EENTRO = 0.01483412
eigenvalues EBANDS = -568.60897878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25356024 eV
energy without entropy = -91.26839436 energy(sigma->0) = -91.25850494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.3737261E-02 (-0.1895700E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0555709 magnetization
Broyden mixing:
rms(total) = 0.45898E-02 rms(broyden)= 0.45847E-02
rms(prec ) = 0.89576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
4.4558 2.5682 2.1654 1.3267 0.9542 1.0254 1.1522 1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3060.18972578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83242266
PAW double counting = 5872.15990170 -5810.68907407
entropy T*S EENTRO = 0.01489498
eigenvalues EBANDS = -567.01149347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25729750 eV
energy without entropy = -91.27219247 energy(sigma->0) = -91.26226249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3043165E-02 (-0.5237643E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0550775 magnetization
Broyden mixing:
rms(total) = 0.40545E-02 rms(broyden)= 0.40531E-02
rms(prec ) = 0.61833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
5.6126 2.6787 2.4273 1.6536 0.9105 1.0720 1.0720 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3060.85118457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84448026
PAW double counting = 5879.64557685 -5818.17592435
entropy T*S EENTRO = 0.01491827
eigenvalues EBANDS = -566.36398361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26034066 eV
energy without entropy = -91.27525894 energy(sigma->0) = -91.26531342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2107336E-02 (-0.1869304E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0547802 magnetization
Broyden mixing:
rms(total) = 0.38040E-02 rms(broyden)= 0.38038E-02
rms(prec ) = 0.50712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
6.3841 2.8490 2.4550 1.9938 1.1853 1.1853 0.9645 0.9645 1.0946 1.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3061.09515286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84822853
PAW double counting = 5880.57365967 -5819.10598904
entropy T*S EENTRO = 0.01490708
eigenvalues EBANDS = -566.12387787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26244800 eV
energy without entropy = -91.27735508 energy(sigma->0) = -91.26741703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1123439E-02 (-0.3879695E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0563746 magnetization
Broyden mixing:
rms(total) = 0.22796E-02 rms(broyden)= 0.22771E-02
rms(prec ) = 0.30163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
6.8864 3.2080 2.5661 1.9900 1.1497 1.1497 1.1612 0.9410 0.9410 1.0829
1.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3060.85092334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82955492
PAW double counting = 5871.00998572 -5809.53855329
entropy T*S EENTRO = 0.01487826
eigenvalues EBANDS = -566.35429018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26357144 eV
energy without entropy = -91.27844970 energy(sigma->0) = -91.26853086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2879703E-03 (-0.6062569E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0561158 magnetization
Broyden mixing:
rms(total) = 0.13259E-02 rms(broyden)= 0.13255E-02
rms(prec ) = 0.17021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0239
7.1605 3.4956 2.5773 2.2091 1.6416 1.1932 1.1932 1.1200 1.1200 0.9311
0.9311 0.7147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3060.89292816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83206465
PAW double counting = 5873.20398929 -5811.73361895
entropy T*S EENTRO = 0.01490042
eigenvalues EBANDS = -566.31404314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26385941 eV
energy without entropy = -91.27875983 energy(sigma->0) = -91.26882622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2434034E-03 (-0.5406628E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0559384 magnetization
Broyden mixing:
rms(total) = 0.11806E-02 rms(broyden)= 0.11802E-02
rms(prec ) = 0.14860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0053
7.3521 4.0583 2.5941 2.4202 1.8295 1.1390 1.1390 1.0558 1.0558 0.9079
0.9079 0.8048 0.8048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3060.85642064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83059084
PAW double counting = 5873.15342946 -5811.68288577
entropy T*S EENTRO = 0.01490551
eigenvalues EBANDS = -566.34949869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26410281 eV
energy without entropy = -91.27900832 energy(sigma->0) = -91.26907132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5038471E-04 (-0.6485643E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0558790 magnetization
Broyden mixing:
rms(total) = 0.61690E-03 rms(broyden)= 0.61682E-03
rms(prec ) = 0.77215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
7.5421 4.1920 2.6166 2.4617 1.8714 1.0853 1.0853 1.1405 1.1405 1.0206
1.0206 0.9269 0.8928 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3060.84923673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83043106
PAW double counting = 5873.27010109 -5811.79966669
entropy T*S EENTRO = 0.01489717
eigenvalues EBANDS = -566.35645558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26415320 eV
energy without entropy = -91.27905037 energy(sigma->0) = -91.26911892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.3874831E-04 (-0.2362252E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0558760 magnetization
Broyden mixing:
rms(total) = 0.68677E-03 rms(broyden)= 0.68597E-03
rms(prec ) = 0.87900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9999
7.7460 4.5484 2.6431 2.5659 1.8106 1.8106 0.9544 0.9544 1.1449 1.1449
1.0218 1.0218 0.9337 0.9337 0.7636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3060.84979164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83057489
PAW double counting = 5873.58605146 -5812.11566975
entropy T*S EENTRO = 0.01488883
eigenvalues EBANDS = -566.35602222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26419195 eV
energy without entropy = -91.27908078 energy(sigma->0) = -91.26915489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1914809E-04 (-0.4507793E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0558381 magnetization
Broyden mixing:
rms(total) = 0.30222E-03 rms(broyden)= 0.30214E-03
rms(prec ) = 0.38075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
7.8819 4.7475 2.8098 2.4645 2.0577 1.9399 0.9504 0.9504 1.1572 1.1572
1.0763 1.0763 0.9379 0.9379 0.7866 0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3060.85733148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83100162
PAW double counting = 5874.35612295 -5812.88592781
entropy T*S EENTRO = 0.01489579
eigenvalues EBANDS = -566.34874866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26421109 eV
energy without entropy = -91.27910689 energy(sigma->0) = -91.26917636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8261608E-05 (-0.3481081E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0558381 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.99062529
-Hartree energ DENC = -3060.86163258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83132663
PAW double counting = 5874.52051795 -5813.05038028
entropy T*S EENTRO = 0.01489652
eigenvalues EBANDS = -566.34472407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26421936 eV
energy without entropy = -91.27911587 energy(sigma->0) = -91.26918486
--------------------------------------------------------------------------------------------------------
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 -79.6782 2 -79.6884 3 -79.7341 4 -79.7373 5 -93.1580
6 -93.1112 7 -93.1933 8 -93.1305 9 -39.6945 10 -39.6512
11 -39.6762 12 -39.6315 13 -39.7395 14 -39.7436 15 -40.3187
16 -39.6842 17 -39.6908 18 -40.3451
E-fermi : -5.7463 XC(G=0): -2.5848 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3202 2.00000
2 -23.7935 2.00000
3 -23.7865 2.00000
4 -23.2391 2.00000
5 -14.2508 2.00000
6 -13.0522 2.00000
7 -12.9910 2.00000
8 -11.0243 2.00000
9 -10.3402 2.00000
10 -9.7545 2.00000
11 -9.5403 2.00000
12 -9.2427 2.00000
13 -9.1489 2.00000
14 -8.8930 2.00000
15 -8.6900 2.00000
16 -8.4778 2.00000
17 -8.0438 2.00000
18 -7.6942 2.00000
19 -7.6268 2.00000
20 -7.1551 2.00000
21 -6.9412 2.00000
22 -6.8072 2.00000
23 -6.2488 2.00219
24 -6.1856 2.00806
25 -5.9101 1.98940
26 0.1874 0.00000
27 0.4033 0.00000
28 0.4492 0.00000
29 0.6082 0.00000
30 0.7697 0.00000
31 1.2975 0.00000
32 1.4023 0.00000
33 1.4941 0.00000
34 1.5273 0.00000
35 1.7624 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3206 2.00000
2 -23.7940 2.00000
3 -23.7869 2.00000
4 -23.2397 2.00000
5 -14.2509 2.00000
6 -13.0527 2.00000
7 -12.9913 2.00000
8 -11.0249 2.00000
9 -10.3388 2.00000
10 -9.7560 2.00000
11 -9.5407 2.00000
12 -9.2433 2.00000
13 -9.1501 2.00000
14 -8.8933 2.00000
15 -8.6901 2.00000
16 -8.4785 2.00000
17 -8.0443 2.00000
18 -7.6949 2.00000
19 -7.6278 2.00000
20 -7.1561 2.00000
21 -6.9422 2.00000
22 -6.8084 2.00000
23 -6.2457 2.00234
24 -6.1858 2.00802
25 -5.9166 2.00419
26 0.3085 0.00000
27 0.3619 0.00000
28 0.5614 0.00000
29 0.6611 0.00000
30 0.7413 0.00000
31 0.9593 0.00000
32 1.3667 0.00000
33 1.4304 0.00000
34 1.6950 0.00000
35 1.7069 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3206 2.00000
2 -23.7939 2.00000
3 -23.7870 2.00000
4 -23.2396 2.00000
5 -14.2502 2.00000
6 -13.0548 2.00000
7 -12.9915 2.00000
8 -11.0229 2.00000
9 -10.3157 2.00000
10 -9.7528 2.00000
11 -9.5807 2.00000
12 -9.2970 2.00000
13 -9.1454 2.00000
14 -8.8844 2.00000
15 -8.6012 2.00000
16 -8.4773 2.00000
17 -8.0809 2.00000
18 -7.6845 2.00000
19 -7.6271 2.00000
20 -7.1582 2.00000
21 -6.9355 2.00000
22 -6.8245 2.00000
23 -6.2529 2.00200
24 -6.1909 2.00729
25 -5.9040 1.97405
26 0.2566 0.00000
27 0.4518 0.00000
28 0.5161 0.00000
29 0.6459 0.00000
30 0.9128 0.00000
31 1.1473 0.00000
32 1.2565 0.00000
33 1.3777 0.00000
34 1.5683 0.00000
35 1.6914 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3207 2.00000
2 -23.7940 2.00000
3 -23.7869 2.00000
4 -23.2396 2.00000
5 -14.2510 2.00000
6 -13.0525 2.00000
7 -12.9913 2.00000
8 -11.0248 2.00000
9 -10.3402 2.00000
10 -9.7550 2.00000
11 -9.5407 2.00000
12 -9.2431 2.00000
13 -9.1497 2.00000
14 -8.8937 2.00000
15 -8.6904 2.00000
16 -8.4773 2.00000
17 -8.0449 2.00000
18 -7.6948 2.00000
19 -7.6277 2.00000
20 -7.1563 2.00000
21 -6.9406 2.00000
22 -6.8082 2.00000
23 -6.2493 2.00217
24 -6.1876 2.00776
25 -5.9117 1.99337
26 0.2854 0.00000
27 0.4177 0.00000
28 0.5136 0.00000
29 0.6274 0.00000
30 0.7457 0.00000
31 0.8953 0.00000
32 1.2852 0.00000
33 1.6087 0.00000
34 1.6357 0.00000
35 1.7615 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3206 2.00000
2 -23.7940 2.00000
3 -23.7869 2.00000
4 -23.2396 2.00000
5 -14.2501 2.00000
6 -13.0550 2.00000
7 -12.9914 2.00000
8 -11.0229 2.00000
9 -10.3140 2.00000
10 -9.7536 2.00000
11 -9.5809 2.00000
12 -9.2972 2.00000
13 -9.1460 2.00000
14 -8.8843 2.00000
15 -8.6008 2.00000
16 -8.4774 2.00000
17 -8.0810 2.00000
18 -7.6846 2.00000
19 -7.6273 2.00000
20 -7.1583 2.00000
21 -6.9360 2.00000
22 -6.8245 2.00000
23 -6.2497 2.00215
24 -6.1899 2.00743
25 -5.9099 1.98896
26 0.3341 0.00000
27 0.5306 0.00000
28 0.5715 0.00000
29 0.6879 0.00000
30 0.8974 0.00000
31 1.0129 0.00000
32 1.2676 0.00000
33 1.3731 0.00000
34 1.4389 0.00000
35 1.5388 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3205 2.00000
2 -23.7940 2.00000
3 -23.7870 2.00000
4 -23.2396 2.00000
5 -14.2501 2.00000
6 -13.0548 2.00000
7 -12.9914 2.00000
8 -11.0231 2.00000
9 -10.3155 2.00000
10 -9.7528 2.00000
11 -9.5806 2.00000
12 -9.2971 2.00000
13 -9.1459 2.00000
14 -8.8845 2.00000
15 -8.6013 2.00000
16 -8.4762 2.00000
17 -8.0815 2.00000
18 -7.6845 2.00000
19 -7.6271 2.00000
20 -7.1583 2.00000
21 -6.9343 2.00000
22 -6.8244 2.00000
23 -6.2527 2.00201
24 -6.1920 2.00714
25 -5.9049 1.97636
26 0.3535 0.00000
27 0.4030 0.00000
28 0.5700 0.00000
29 0.7072 0.00000
30 0.9174 0.00000
31 1.0095 0.00000
32 1.2323 0.00000
33 1.3591 0.00000
34 1.5064 0.00000
35 1.6890 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3206 2.00000
2 -23.7939 2.00000
3 -23.7869 2.00000
4 -23.2397 2.00000
5 -14.2510 2.00000
6 -13.0526 2.00000
7 -12.9913 2.00000
8 -11.0249 2.00000
9 -10.3385 2.00000
10 -9.7558 2.00000
11 -9.5407 2.00000
12 -9.2433 2.00000
13 -9.1506 2.00000
14 -8.8935 2.00000
15 -8.6900 2.00000
16 -8.4773 2.00000
17 -8.0449 2.00000
18 -7.6949 2.00000
19 -7.6280 2.00000
20 -7.1566 2.00000
21 -6.9411 2.00000
22 -6.8081 2.00000
23 -6.2455 2.00236
24 -6.1868 2.00787
25 -5.9175 2.00608
26 0.2966 0.00000
27 0.4076 0.00000
28 0.5636 0.00000
29 0.6748 0.00000
30 0.8602 0.00000
31 1.0423 0.00000
32 1.2205 0.00000
33 1.3629 0.00000
34 1.5530 0.00000
35 1.7480 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3201 2.00000
2 -23.7936 2.00000
3 -23.7866 2.00000
4 -23.2393 2.00000
5 -14.2500 2.00000
6 -13.0548 2.00000
7 -12.9912 2.00000
8 -11.0225 2.00000
9 -10.3135 2.00000
10 -9.7533 2.00000
11 -9.5805 2.00000
12 -9.2968 2.00000
13 -9.1463 2.00000
14 -8.8840 2.00000
15 -8.6005 2.00000
16 -8.4760 2.00000
17 -8.0811 2.00000
18 -7.6839 2.00000
19 -7.6268 2.00000
20 -7.1579 2.00000
21 -6.9345 2.00000
22 -6.8237 2.00000
23 -6.2490 2.00218
24 -6.1907 2.00732
25 -5.9100 1.98930
26 0.3660 0.00000
27 0.4855 0.00000
28 0.5744 0.00000
29 0.7022 0.00000
30 0.9892 0.00000
31 1.1863 0.00000
32 1.2044 0.00000
33 1.3426 0.00000
34 1.4973 0.00000
35 1.5955 0.00000
--------------------------------------------------------------------------------------------------------
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 -16.759 -0.044 -0.021 0.003 0.055 0.026 -0.004
-16.759 20.564 0.055 0.026 -0.004 -0.070 -0.033 0.005
-0.044 0.055 -10.249 0.012 -0.038 12.660 -0.016 0.051
-0.021 0.026 0.012 -10.250 0.062 -0.016 12.662 -0.084
0.003 -0.004 -0.038 0.062 -10.342 0.051 -0.084 12.784
0.055 -0.070 12.660 -0.016 0.051 -15.557 0.021 -0.068
0.026 -0.033 -0.016 12.662 -0.084 0.021 -15.560 0.112
-0.004 0.005 0.051 -0.084 12.784 -0.068 0.112 -15.725
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.153 0.069 -0.009 0.062 0.028 -0.004
0.572 0.140 0.142 0.067 -0.010 0.028 0.013 -0.002
0.153 0.142 2.267 -0.028 0.076 0.281 -0.017 0.052
0.069 0.067 -0.028 2.290 -0.118 -0.017 0.287 -0.085
-0.009 -0.010 0.076 -0.118 2.457 0.052 -0.085 0.410
0.062 0.028 0.281 -0.017 0.052 0.039 -0.005 0.015
0.028 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.004 -0.002 0.052 -0.085 0.410 0.015 -0.024 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 72.71614 1239.32607 -219.05372 -68.50339 -54.57155 -722.21198
Hartree 785.04695 1693.19876 582.60488 -54.04273 -38.76210 -469.55304
E(xc) -204.61056 -204.01026 -204.69102 -0.06372 -0.08953 -0.63891
Local -1438.41970 -3493.43353 -948.14508 122.50725 90.45601 1167.56266
n-local 15.16201 14.63355 15.29400 0.05687 0.19859 0.71024
augment 7.60858 6.94096 7.78613 0.00235 0.05125 0.76804
Kinetic 752.15823 733.77713 755.07840 -0.45083 2.87685 23.32927
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8052858 -2.0342784 -3.5933533 -0.4941927 0.1595130 -0.0337221
in kB -4.4945653 -3.2592747 -5.7571892 -0.7917844 0.2555681 -0.0540288
external PRESSURE = -4.5036764 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.192E+03 0.640E+02 0.368E+02 -.210E+03 -.724E+02 -.135E+01 0.178E+02 0.848E+01 -.100E-03 0.166E-03 0.209E-03
-.118E+03 -.426E+02 0.170E+03 0.120E+03 0.436E+02 -.190E+03 -.178E+01 -.110E+01 0.197E+02 0.113E-03 0.205E-03 -.472E-03
0.682E+02 0.632E+02 -.195E+03 -.630E+02 -.690E+02 0.215E+03 -.523E+01 0.593E+01 -.199E+02 -.385E-04 -.317E-04 0.626E-03
0.966E+02 -.150E+03 0.121E+02 -.110E+03 0.160E+03 -.204E+02 0.132E+02 -.968E+01 0.842E+01 0.403E-05 0.254E-03 0.531E-04
0.117E+03 0.140E+03 -.136E+02 -.120E+03 -.142E+03 0.134E+02 0.278E+01 0.207E+01 0.118E+00 -.798E-04 0.366E-03 0.456E-03
-.171E+03 0.753E+02 0.384E+02 0.174E+03 -.762E+02 -.383E+02 -.313E+01 0.895E+00 -.196E+00 -.645E-04 0.434E-03 -.170E-03
0.108E+03 -.857E+02 -.135E+03 -.109E+03 0.873E+02 0.137E+03 0.181E+01 -.167E+01 -.241E+01 0.238E-03 -.345E-03 -.704E-04
-.798E+02 -.154E+03 0.549E+02 0.816E+02 0.157E+03 -.559E+02 -.189E+01 -.262E+01 0.934E+00 -.128E-03 -.336E-03 -.416E-05
0.109E+02 0.416E+02 -.287E+02 -.110E+02 -.442E+02 0.305E+02 0.727E-01 0.262E+01 -.184E+01 -.400E-04 -.358E-04 0.528E-04
0.458E+02 0.145E+02 0.272E+02 -.482E+02 -.144E+02 -.291E+02 0.242E+01 -.926E-01 0.199E+01 -.408E-04 0.718E-05 0.311E-04
-.314E+02 0.243E+02 0.392E+02 0.327E+02 -.257E+02 -.418E+02 -.132E+01 0.134E+01 0.261E+01 0.405E-04 0.896E-06 -.750E-04
-.455E+02 0.720E+01 -.295E+02 0.474E+02 -.706E+01 0.319E+02 -.198E+01 -.133E+00 -.242E+01 0.438E-04 0.389E-04 0.414E-04
0.515E+02 -.144E+02 -.103E+02 -.546E+02 0.150E+02 0.101E+02 0.315E+01 -.498E+00 0.217E+00 -.175E-04 -.197E-04 0.540E-04
-.627E+01 -.237E+02 -.488E+02 0.753E+01 0.249E+02 0.515E+02 -.124E+01 -.121E+01 -.269E+01 0.137E-04 0.431E-05 0.417E-04
0.540E+01 -.204E+02 0.288E+02 -.418E+01 0.223E+02 -.331E+02 -.132E+01 -.181E+01 0.447E+01 0.364E-04 0.664E-05 0.474E-04
0.897E+00 -.321E+02 0.433E+02 -.158E+01 0.338E+02 -.459E+02 0.709E+00 -.172E+01 0.266E+01 0.232E-04 0.250E-04 -.326E-04
-.399E+02 -.322E+02 -.196E+02 0.421E+02 0.336E+02 0.213E+02 -.218E+01 -.139E+01 -.178E+01 -.206E-04 0.526E-05 0.662E-05
0.193E+02 -.129E+02 -.117E+02 -.207E+02 0.112E+02 0.160E+02 0.138E+01 0.186E+01 -.446E+01 0.511E-04 0.191E-04 0.205E-04
-----------------------------------------------------------------------------------------------
-.406E+01 -.106E+02 -.139E+02 -.249E-13 0.995E-13 0.355E-14 0.406E+01 0.106E+02 0.139E+02 0.337E-04 0.764E-03 0.817E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72094 2.18498 4.89275 -0.170790 -0.026949 0.081498
5.58453 4.59596 4.00411 0.102694 -0.088473 0.043177
3.29498 3.52590 6.77675 -0.021559 0.085134 -0.030249
3.67956 5.85138 5.43534 -0.015497 -0.080325 0.102503
3.33324 2.21238 5.78188 0.046585 -0.075064 -0.087356
6.02482 3.07413 4.44380 0.084045 0.024164 -0.034610
2.98691 5.14774 6.75285 0.061139 -0.091896 -0.082944
5.04562 6.05046 4.53707 -0.016138 -0.020756 -0.019131
3.29864 0.99663 6.63666 0.012847 0.035270 -0.018438
2.17799 2.26295 4.83689 0.036026 -0.002665 0.042469
6.63444 2.44652 3.24491 -0.004467 -0.061861 0.041485
6.96841 3.14346 5.59869 0.014643 0.010994 -0.045149
1.52235 5.37943 6.65382 -0.011863 0.008799 -0.001837
3.56390 5.71354 7.99943 0.008328 0.017001 0.011839
3.33145 8.43428 4.16579 -0.108293 0.101093 0.153746
4.72194 6.83975 3.32650 0.021317 -0.018729 0.008894
6.08291 6.70686 5.38448 0.004807 -0.011142 -0.019655
3.12824 8.15884 4.83885 -0.043823 0.195404 -0.146240
-----------------------------------------------------------------------------------
total drift: 0.005561 0.013964 0.012429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2642193553 eV
energy without entropy= -91.2791158720 energy(sigma->0) = -91.26918486
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.972 0.005 4.214
2 1.237 2.974 0.005 4.216
3 1.238 2.966 0.005 4.209
4 1.236 2.974 0.005 4.214
5 0.672 0.952 0.301 1.926
6 0.672 0.958 0.307 1.937
7 0.673 0.954 0.302 1.929
8 0.674 0.958 0.306 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
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): 158.158
User time (sec): 157.334
System time (sec): 0.824
Elapsed time (sec): 158.319
Maximum memory used (kb): 885904.
Average memory used (kb): N/A
Minor page faults: 168284
Major page faults: 0
Voluntary context switches: 2765