iterations/neb0_image06_iter69_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 23:41:50
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- 8 1.63 6 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 0.517 0.682- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.499 0.619 0.451- 17 1.49 16 1.52 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 1.52
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)
0.469017730 0.220716370 0.484946750
0.540336650 0.468404490 0.407132640
0.328591570 0.357122220 0.676245490
0.365344070 0.590420810 0.552063560
0.330520970 0.226642690 0.576044190
0.593630730 0.318931080 0.443434960
0.295195680 0.517475950 0.681894970
0.498644100 0.619323730 0.451460110
0.328528890 0.107238770 0.663388340
0.215180450 0.231813980 0.481777920
0.656871180 0.266611640 0.319107940
0.690023180 0.334992050 0.557041780
0.148318870 0.539100240 0.676089380
0.349191120 0.570331020 0.809504390
0.369387010 0.784408610 0.425326900
0.504073080 0.682235710 0.313660990
0.599056440 0.691756280 0.534072670
0.328174380 0.744992310 0.477865010
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)
0.46901773 0.22071637 0.48494675
0.54033665 0.46840449 0.40713264
0.32859157 0.35712222 0.67624549
0.36534407 0.59042081 0.55206356
0.33052097 0.22664269 0.57604419
0.59363073 0.31893108 0.44343496
0.29519568 0.51747595 0.68189497
0.49864410 0.61932373 0.45146011
0.32852889 0.10723877 0.66338834
0.21518045 0.23181398 0.48177792
0.65687118 0.26661164 0.31910794
0.69002318 0.33499205 0.55704178
0.14831887 0.53910024 0.67608938
0.34919112 0.57033102 0.80950439
0.36938701 0.78440861 0.42532690
0.50407308 0.68223571 0.31366099
0.59905644 0.69175628 0.53407267
0.32817438 0.74499231 0.47786501
position of ions in cartesian coordinates (Angst):
4.69017730 2.20716370 4.84946750
5.40336650 4.68404490 4.07132640
3.28591570 3.57122220 6.76245490
3.65344070 5.90420810 5.52063560
3.30520970 2.26642690 5.76044190
5.93630730 3.18931080 4.43434960
2.95195680 5.17475950 6.81894970
4.98644100 6.19323730 4.51460110
3.28528890 1.07238770 6.63388340
2.15180450 2.31813980 4.81777920
6.56871180 2.66611640 3.19107940
6.90023180 3.34992050 5.57041780
1.48318870 5.39100240 6.76089380
3.49191120 5.70331020 8.09504390
3.69387010 7.84408610 4.25326900
5.04073080 6.82235710 3.13660990
5.99056440 6.91756280 5.34072670
3.28174380 7.44992310 4.77865010
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3759479E+03 (-0.1431318E+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 = 1149.94710152
-Hartree energ DENC = -2939.41921760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64733489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00169595
eigenvalues EBANDS = -267.95040275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.94793810 eV
energy without entropy = 375.94963405 energy(sigma->0) = 375.94850342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3717310E+03 (-0.3594081E+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 = 1149.94710152
-Hartree energ DENC = -2939.41921760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64733489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00308959
eigenvalues EBANDS = -639.68615871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.21696767 eV
energy without entropy = 4.21387809 energy(sigma->0) = 4.21593781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9975038E+02 (-0.9942850E+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 = 1149.94710152
-Hartree energ DENC = -2939.41921760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64733489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01541852
eigenvalues EBANDS = -739.44887252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53341720 eV
energy without entropy = -95.54883572 energy(sigma->0) = -95.53855671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4570178E+01 (-0.4558914E+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 = 1149.94710152
-Hartree energ DENC = -2939.41921760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64733489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01689807
eigenvalues EBANDS = -744.02053014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10359527 eV
energy without entropy = -100.12049334 energy(sigma->0) = -100.10922796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9437732E-01 (-0.9433761E-01)
number of electron 50.0000038 magnetization
augmentation part 2.7013680 magnetization
Broyden mixing:
rms(total) = 0.22638E+01 rms(broyden)= 0.22629E+01
rms(prec ) = 0.27663E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -2939.41921760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64733489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01661281
eigenvalues EBANDS = -744.11462220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19797259 eV
energy without entropy = -100.21458540 energy(sigma->0) = -100.20351020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8617704E+01 (-0.3077552E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1346007 magnetization
Broyden mixing:
rms(total) = 0.11791E+01 rms(broyden)= 0.11788E+01
rms(prec ) = 0.13111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
1.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3041.95239336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.36225367
PAW double counting = 3148.09378779 -3086.47524954
entropy T*S EENTRO = 0.01839960
eigenvalues EBANDS = -638.20931942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58026854 eV
energy without entropy = -91.59866814 energy(sigma->0) = -91.58640174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8453901E+00 (-0.1691137E+00)
number of electron 50.0000031 magnetization
augmentation part 2.0450122 magnetization
Broyden mixing:
rms(total) = 0.48138E+00 rms(broyden)= 0.48131E+00
rms(prec ) = 0.58666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
1.1184 1.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3069.07291799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.49194661
PAW double counting = 4844.56494118 -4783.06886342
entropy T*S EENTRO = 0.01757110
eigenvalues EBANDS = -612.24980866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73487846 eV
energy without entropy = -90.75244956 energy(sigma->0) = -90.74073550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3849806E+00 (-0.5398903E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0644156 magnetization
Broyden mixing:
rms(total) = 0.16491E+00 rms(broyden)= 0.16490E+00
rms(prec ) = 0.22647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1854 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3085.08214730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75339091
PAW double counting = 5597.89312034 -5536.39979929
entropy T*S EENTRO = 0.01562609
eigenvalues EBANDS = -597.11234132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34989785 eV
energy without entropy = -90.36552394 energy(sigma->0) = -90.35510655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8985009E-01 (-0.1303898E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0672486 magnetization
Broyden mixing:
rms(total) = 0.42360E-01 rms(broyden)= 0.42339E-01
rms(prec ) = 0.87560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
2.4144 1.0988 1.0988 1.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3101.47547943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75210316
PAW double counting = 5894.32300464 -5832.88048986
entropy T*S EENTRO = 0.01448687
eigenvalues EBANDS = -581.57592586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26004776 eV
energy without entropy = -90.27453463 energy(sigma->0) = -90.26487672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9925313E-02 (-0.4785936E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0568686 magnetization
Broyden mixing:
rms(total) = 0.31488E-01 rms(broyden)= 0.31475E-01
rms(prec ) = 0.55241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6469
2.4857 2.4857 0.9484 1.1573 1.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3111.52172669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14626968
PAW double counting = 5911.81897348 -5850.39116180
entropy T*S EENTRO = 0.01397439
eigenvalues EBANDS = -571.89870422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25012245 eV
energy without entropy = -90.26409684 energy(sigma->0) = -90.25478058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4687046E-02 (-0.1311495E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0640892 magnetization
Broyden mixing:
rms(total) = 0.16182E-01 rms(broyden)= 0.16174E-01
rms(prec ) = 0.31442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
2.6816 2.2694 0.9359 1.1571 1.1571 1.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3112.99012013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05491642
PAW double counting = 5820.87646823 -5759.40074312
entropy T*S EENTRO = 0.01380034
eigenvalues EBANDS = -570.39138395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25480949 eV
energy without entropy = -90.26860983 energy(sigma->0) = -90.25940961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.2034207E-02 (-0.2661896E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0643643 magnetization
Broyden mixing:
rms(total) = 0.13070E-01 rms(broyden)= 0.13069E-01
rms(prec ) = 0.22872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
3.1814 2.6328 1.6600 0.9540 1.1326 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3115.46012424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14188113
PAW double counting = 5840.00938924 -5778.53275730
entropy T*S EENTRO = 0.01359646
eigenvalues EBANDS = -568.01108171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25684370 eV
energy without entropy = -90.27044016 energy(sigma->0) = -90.26137585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4789629E-02 (-0.3823861E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0598984 magnetization
Broyden mixing:
rms(total) = 0.74756E-02 rms(broyden)= 0.74677E-02
rms(prec ) = 0.12108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7206
3.8288 2.4722 2.2616 0.9483 1.1051 1.1051 1.0217 1.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3117.74492735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18318622
PAW double counting = 5847.42986958 -5785.95431244
entropy T*S EENTRO = 0.01337642
eigenvalues EBANDS = -565.77107849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26163333 eV
energy without entropy = -90.27500975 energy(sigma->0) = -90.26609214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1644109E-02 (-0.5020665E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0603590 magnetization
Broyden mixing:
rms(total) = 0.57922E-02 rms(broyden)= 0.57920E-02
rms(prec ) = 0.89196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
4.7940 2.5235 2.5235 1.2172 1.2172 0.9210 1.0921 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3118.23003898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19152463
PAW double counting = 5850.28651865 -5788.80830276
entropy T*S EENTRO = 0.01339846
eigenvalues EBANDS = -565.29863015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26327744 eV
energy without entropy = -90.27667590 energy(sigma->0) = -90.26774359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3202639E-02 (-0.8866575E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0610374 magnetization
Broyden mixing:
rms(total) = 0.35401E-02 rms(broyden)= 0.35370E-02
rms(prec ) = 0.51881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
5.7557 2.6877 2.3213 1.7381 1.1095 1.1095 0.9473 0.9473 1.0447 1.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3118.59217577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19239729
PAW double counting = 5849.38771693 -5787.91149990
entropy T*S EENTRO = 0.01350292
eigenvalues EBANDS = -564.93867428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26648008 eV
energy without entropy = -90.27998300 energy(sigma->0) = -90.27098105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9701266E-03 (-0.1793700E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0617777 magnetization
Broyden mixing:
rms(total) = 0.29219E-02 rms(broyden)= 0.29212E-02
rms(prec ) = 0.40478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8364
6.0488 2.7468 2.4943 1.7715 1.1141 1.1141 0.9065 1.0140 1.0140 0.9881
0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3118.47143516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17871934
PAW double counting = 5844.11489555 -5782.63672679
entropy T*S EENTRO = 0.01349835
eigenvalues EBANDS = -565.04865422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26745020 eV
energy without entropy = -90.28094855 energy(sigma->0) = -90.27194965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.5820048E-03 (-0.8405220E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0619108 magnetization
Broyden mixing:
rms(total) = 0.14626E-02 rms(broyden)= 0.14616E-02
rms(prec ) = 0.21893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9981
7.0219 3.3919 2.5598 2.3012 1.0856 1.0856 1.4012 1.0818 1.0818 0.9193
1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3118.48919605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17849443
PAW double counting = 5846.23862598 -5784.76053403
entropy T*S EENTRO = 0.01345329
eigenvalues EBANDS = -565.03112855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26803221 eV
energy without entropy = -90.28148550 energy(sigma->0) = -90.27251664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.6500665E-03 (-0.9549646E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0616471 magnetization
Broyden mixing:
rms(total) = 0.95426E-03 rms(broyden)= 0.95375E-03
rms(prec ) = 0.12151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9617
7.2631 3.7341 2.6119 2.2362 1.6031 1.0343 1.0343 1.0762 1.0762 0.9176
0.9176 0.9990 0.9990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3118.43698192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17472318
PAW double counting = 5847.25364855 -5785.77595882
entropy T*S EENTRO = 0.01344332
eigenvalues EBANDS = -565.07980929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26868227 eV
energy without entropy = -90.28212559 energy(sigma->0) = -90.27316338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7300020E-04 (-0.5488100E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0615673 magnetization
Broyden mixing:
rms(total) = 0.86917E-03 rms(broyden)= 0.86911E-03
rms(prec ) = 0.11024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0329
7.6396 4.1717 2.5536 2.5536 1.9055 1.1140 1.1140 1.1757 1.1757 0.9295
1.0241 1.0241 1.0395 1.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3118.44616286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17547585
PAW double counting = 5847.83751399 -5786.35997193
entropy T*S EENTRO = 0.01345015
eigenvalues EBANDS = -565.07131319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26875527 eV
energy without entropy = -90.28220542 energy(sigma->0) = -90.27323866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.9798608E-04 (-0.1723720E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0614399 magnetization
Broyden mixing:
rms(total) = 0.38393E-03 rms(broyden)= 0.38353E-03
rms(prec ) = 0.50216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
7.6648 4.3313 2.6006 2.6006 1.8830 1.1203 1.1203 1.1759 1.1759 1.0471
1.0471 0.9339 1.0092 1.0092 0.5646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3118.44084190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17585168
PAW double counting = 5847.46018919 -5785.98292411
entropy T*S EENTRO = 0.01347346
eigenvalues EBANDS = -565.07685431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26885326 eV
energy without entropy = -90.28232672 energy(sigma->0) = -90.27334442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8342102E-05 (-0.4835957E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0614399 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.94710152
-Hartree energ DENC = -3118.43621719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17552792
PAW double counting = 5847.21698223 -5785.73963044
entropy T*S EENTRO = 0.01347428
eigenvalues EBANDS = -565.08125113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26886160 eV
energy without entropy = -90.28233588 energy(sigma->0) = -90.27335303
--------------------------------------------------------------------------------------------------------
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 -79.6285 2 -79.5208 3 -79.7219 4 -79.6329 5 -93.1445
6 -92.9869 7 -93.1536 8 -93.3232 9 -39.6891 10 -39.6880
11 -39.5620 12 -39.5213 13 -39.7334 14 -39.7244 15 -40.6638
16 -39.5119 17 -39.7054 18 -41.0588
E-fermi : -5.5852 XC(G=0): -2.5616 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2981 2.00000
2 -23.7652 2.00000
3 -23.7111 2.00000
4 -23.1443 2.00000
5 -14.3458 2.00000
6 -13.1213 2.00000
7 -13.0169 2.00000
8 -11.2693 2.00000
9 -10.7349 2.00000
10 -10.0356 2.00000
11 -9.5743 2.00000
12 -9.2626 2.00000
13 -9.1558 2.00000
14 -8.9307 2.00000
15 -8.4735 2.00000
16 -8.3548 2.00000
17 -7.9935 2.00000
18 -7.5042 2.00000
19 -7.4479 2.00000
20 -7.0478 2.00000
21 -6.9049 2.00000
22 -6.4796 2.00000
23 -6.1620 2.00035
24 -6.0408 2.00588
25 -5.7509 1.99395
26 0.0441 0.00000
27 0.2765 0.00000
28 0.4425 0.00000
29 0.6531 0.00000
30 0.8154 0.00000
31 1.3220 0.00000
32 1.3643 0.00000
33 1.5247 0.00000
34 1.6161 0.00000
35 1.6903 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2985 2.00000
2 -23.7657 2.00000
3 -23.7115 2.00000
4 -23.1449 2.00000
5 -14.3460 2.00000
6 -13.1216 2.00000
7 -13.0173 2.00000
8 -11.2698 2.00000
9 -10.7351 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.668 -16.747 -0.049 -0.022 0.004 0.062 0.028 -0.004
-16.747 20.548 0.062 0.029 -0.005 -0.079 -0.036 0.006
-0.049 0.062 -10.245 0.011 -0.039 12.655 -0.014 0.052
-0.022 0.029 0.011 -10.241 0.060 -0.014 12.650 -0.080
0.004 -0.005 -0.039 0.060 -10.328 0.052 -0.080 12.765
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0.028 -0.036 -0.014 12.650 -0.080 0.019 -15.543 0.108
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total augmentation occupancy for first ion, spin component: 1
2.996 0.565 0.173 0.074 -0.010 0.070 0.030 -0.005
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0.173 0.160 2.277 -0.029 0.080 0.288 -0.016 0.053
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-0.005 -0.002 0.053 -0.082 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 18.13324 1301.37794 -169.56624 -62.78147 -65.90457 -738.50498
Hartree 754.72438 1725.44979 638.25670 -50.55699 -47.33028 -485.11758
E(xc) -204.75949 -204.05100 -205.00914 -0.15192 -0.18944 -0.65622
Local -1352.23269 -3583.87367 -1057.95163 112.91172 110.67506 1201.51873
n-local 13.03966 14.23716 16.12079 1.43775 1.01532 -0.14712
augment 7.81203 6.95870 7.76063 -0.15889 -0.07935 0.76037
Kinetic 752.61726 734.85527 758.08194 -3.17447 1.16512 23.83533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1325522 2.4872532 -4.7738950 -2.4742748 -0.6481401 1.6885335
in kB -5.0189041 3.9850207 -7.6486264 -3.9642270 -1.0384354 2.7053302
external PRESSURE = -2.8941699 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
-----------------------------------------------------------------------------------------------
-.387E+02 0.203E+03 0.695E+02 0.401E+02 -.223E+03 -.787E+02 -.171E+01 0.200E+02 0.945E+01 0.118E-03 -.250E-02 -.107E-02
-.106E+03 -.347E+02 0.167E+03 0.104E+03 0.346E+02 -.184E+03 0.264E+01 -.275E+00 0.172E+02 0.289E-03 -.446E-03 -.113E-02
0.656E+02 0.713E+02 -.192E+03 -.593E+02 -.776E+02 0.211E+03 -.631E+01 0.610E+01 -.185E+02 0.122E-03 -.389E-03 0.370E-03
0.902E+02 -.142E+03 -.943E+01 -.990E+02 0.149E+03 0.278E+01 0.911E+01 -.795E+01 0.670E+01 -.154E-02 0.172E-02 -.501E-03
0.118E+03 0.142E+03 -.109E+02 -.120E+03 -.144E+03 0.111E+02 0.298E+01 0.227E+01 -.334E+00 0.111E-02 -.127E-03 -.475E-03
-.176E+03 0.754E+02 0.414E+02 0.179E+03 -.747E+02 -.416E+02 -.255E+01 -.643E+00 0.137E+00 -.609E-03 -.177E-02 0.243E-03
0.110E+03 -.842E+02 -.142E+03 -.112E+03 0.850E+02 0.144E+03 0.188E+01 -.800E+00 -.272E+01 0.187E-03 0.240E-03 -.485E-03
-.732E+02 -.162E+03 0.587E+02 0.803E+02 0.162E+03 -.606E+02 -.712E+01 -.144E+00 0.191E+01 -.742E-03 0.879E-03 0.581E-03
0.108E+02 0.424E+02 -.289E+02 -.108E+02 -.451E+02 0.308E+02 0.294E-01 0.260E+01 -.193E+01 0.752E-05 -.280E-03 0.586E-04
0.462E+02 0.150E+02 0.273E+02 -.486E+02 -.149E+02 -.293E+02 0.243E+01 -.974E-01 0.201E+01 -.130E-03 -.780E-04 -.155E-03
-.323E+02 0.216E+02 0.406E+02 0.336E+02 -.228E+02 -.431E+02 -.134E+01 0.107E+01 0.268E+01 0.978E-04 -.201E-03 -.190E-03
-.468E+02 0.524E+01 -.288E+02 0.487E+02 -.508E+01 0.311E+02 -.199E+01 -.372E+00 -.233E+01 0.171E-03 -.440E-04 0.166E-03
0.517E+02 -.138E+02 -.120E+02 -.549E+02 0.143E+02 0.117E+02 0.316E+01 -.456E+00 0.970E-01 -.259E-03 0.128E-03 0.391E-04
-.523E+01 -.223E+02 -.496E+02 0.649E+01 0.235E+02 0.524E+02 -.115E+01 -.114E+01 -.278E+01 0.407E-04 0.210E-03 0.212E-03
0.323E+01 -.396E+02 0.280E+02 -.154E+01 0.428E+02 -.312E+02 -.227E+01 -.261E+01 0.326E+01 -.672E-04 0.953E-04 0.116E-03
-.848E+01 -.294E+02 0.454E+02 0.824E+01 0.305E+02 -.477E+02 -.260E+00 -.117E+01 0.278E+01 0.562E-04 0.224E-03 -.289E-03
-.400E+02 -.332E+02 -.184E+02 0.421E+02 0.347E+02 0.202E+02 -.215E+01 -.156E+01 -.172E+01 0.972E-04 0.207E-03 0.166E-03
0.332E+02 -.325E+02 0.186E+01 -.359E+02 0.312E+02 0.908E+00 0.280E+01 0.235E+01 -.329E+01 -.972E-04 -.131E-03 0.284E-03
-----------------------------------------------------------------------------------------------
0.183E+01 -.172E+02 -.127E+02 -.142E-13 -.746E-13 -.602E-13 -.182E+01 0.172E+02 0.127E+02 -.114E-02 -.227E-02 -.206E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69018 2.20716 4.84947 -0.285138 -0.022524 0.277341
5.40337 4.68404 4.07133 0.325759 -0.302627 -0.118312
3.28592 3.57122 6.76245 -0.017312 -0.244811 0.040479
3.65344 5.90421 5.52064 0.274726 -0.367969 0.047705
3.30521 2.26643 5.76044 0.258484 -0.096232 -0.157961
5.93631 3.18931 4.43435 0.350957 0.019047 -0.049493
2.95196 5.17476 6.81895 0.195099 0.056977 -0.242665
4.98644 6.19324 4.51460 -0.060898 -0.208260 0.043768
3.28529 1.07239 6.63388 -0.031258 -0.118147 -0.005568
2.15180 2.31814 4.81778 -0.014006 0.004655 0.045720
6.56871 2.66612 3.19108 -0.012347 -0.149239 0.159464
6.90023 3.34992 5.57042 -0.035968 -0.218172 -0.061921
1.48319 5.39100 6.76089 -0.036194 0.031584 -0.114208
3.49191 5.70331 8.09504 0.109033 0.042235 0.014366
3.69387 7.84409 4.25327 -0.570001 0.623425 0.059996
5.04073 6.82236 3.13661 -0.503854 -0.053729 0.472358
5.99056 6.91756 5.34073 -0.018622 -0.056216 0.113715
3.28174 7.44992 4.77865 0.071541 1.060005 -0.524783
-----------------------------------------------------------------------------------
total drift: 0.005245 -0.004233 -0.004379
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2688616027 eV
energy without entropy= -90.2823358848 energy(sigma->0) = -90.27335303
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.965 0.005 4.208
2 1.237 2.991 0.005 4.233
3 1.237 2.974 0.005 4.216
4 1.236 2.970 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 0.298 1.890
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 0.153
18 0.149 0.002 0.000 0.151
--------------------------------------------------
tot 9.16 15.71 1.24 26.10
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 154.374
User time (sec): 152.979
System time (sec): 1.396
Elapsed time (sec): 154.620
Maximum memory used (kb): 893260.
Average memory used (kb): N/A
Minor page faults: 166955
Major page faults: 0
Voluntary context switches: 4821