iterations/neb0_image08_iter21_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 21:26:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.220 0.490- 6 1.65 5 1.65
2 0.555 0.457 0.397- 8 1.64 6 1.65
3 0.329 0.360 0.673- 7 1.63 5 1.65
4 0.365 0.592 0.543- 7 1.65 8 1.70
5 0.334 0.223 0.582- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.603 0.306 0.442- 11 1.50 12 1.50 1 1.65 2 1.65
7 0.294 0.519 0.673- 14 1.51 13 1.51 3 1.63 4 1.65
8 0.503 0.606 0.445- 16 1.46 17 1.48 2 1.64 4 1.70
9 0.338 0.107 0.676- 5 1.49
10 0.216 0.218 0.489- 5 1.50
11 0.662 0.232 0.326- 6 1.50
12 0.700 0.315 0.555- 6 1.50
13 0.143 0.527 0.678- 7 1.51
14 0.344 0.566 0.808- 7 1.51
15 0.330 0.845 0.414-
16 0.502 0.677 0.318- 8 1.46
17 0.602 0.671 0.533- 8 1.48
18 0.317 0.832 0.489-
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)
0.470949880 0.219739030 0.489726760
0.555251690 0.457384410 0.397419180
0.329328270 0.359697840 0.673337430
0.364621950 0.591780860 0.542937240
0.334363500 0.222731680 0.581712460
0.602552460 0.306075370 0.441773290
0.294398960 0.519297990 0.673402020
0.503165430 0.605691390 0.445279790
0.337540320 0.107025840 0.675630360
0.216422270 0.218263750 0.489208070
0.662151100 0.231928220 0.326375210
0.699973550 0.315442890 0.555242770
0.143367120 0.526873720 0.678221600
0.344318190 0.565814630 0.807907420
0.330312000 0.844894610 0.413770920
0.502483990 0.677401680 0.317656360
0.602340190 0.670820590 0.532916360
0.316545270 0.831653460 0.488540770
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)
0.47094988 0.21973903 0.48972676
0.55525169 0.45738441 0.39741918
0.32932827 0.35969784 0.67333743
0.36462195 0.59178086 0.54293724
0.33436350 0.22273168 0.58171246
0.60255246 0.30607537 0.44177329
0.29439896 0.51929799 0.67340202
0.50316543 0.60569139 0.44527979
0.33754032 0.10702584 0.67563036
0.21642227 0.21826375 0.48920807
0.66215110 0.23192822 0.32637521
0.69997355 0.31544289 0.55524277
0.14336712 0.52687372 0.67822160
0.34431819 0.56581463 0.80790742
0.33031200 0.84489461 0.41377092
0.50248399 0.67740168 0.31765636
0.60234019 0.67082059 0.53291636
0.31654527 0.83165346 0.48854077
position of ions in cartesian coordinates (Angst):
4.70949880 2.19739030 4.89726760
5.55251690 4.57384410 3.97419180
3.29328270 3.59697840 6.73337430
3.64621950 5.91780860 5.42937240
3.34363500 2.22731680 5.81712460
6.02552460 3.06075370 4.41773290
2.94398960 5.19297990 6.73402020
5.03165430 6.05691390 4.45279790
3.37540320 1.07025840 6.75630360
2.16422270 2.18263750 4.89208070
6.62151100 2.31928220 3.26375210
6.99973550 3.15442890 5.55242770
1.43367120 5.26873720 6.78221600
3.44318190 5.65814630 8.07907420
3.30312000 8.44894610 4.13770920
5.02483990 6.77401680 3.17656360
6.02340190 6.70820590 5.32916360
3.16545270 8.31653460 4.88540770
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4064 (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) : 0.3727124E+03 (-0.1426520E+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 = 1069.75265248
-Hartree energ DENC = -2864.50632986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97347103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00948617
eigenvalues EBANDS = -265.24166420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.71243361 eV
energy without entropy = 372.70294744 energy(sigma->0) = 372.70927155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3697419E+03 (-0.3575495E+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 = 1069.75265248
-Hartree energ DENC = -2864.50632986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97347103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00807444
eigenvalues EBANDS = -634.98217672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.97050936 eV
energy without entropy = 2.96243492 energy(sigma->0) = 2.96781788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9925182E+02 (-0.9890924E+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 = 1069.75265248
-Hartree energ DENC = -2864.50632986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97347103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01505547
eigenvalues EBANDS = -734.24098158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.28131447 eV
energy without entropy = -96.29636995 energy(sigma->0) = -96.28633296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4493895E+01 (-0.4481704E+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 = 1069.75265248
-Hartree energ DENC = -2864.50632986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97347103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01852754
eigenvalues EBANDS = -738.73834877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.77520960 eV
energy without entropy = -100.79373713 energy(sigma->0) = -100.78138544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8938062E-01 (-0.8933547E-01)
number of electron 50.0000083 magnetization
augmentation part 2.6963156 magnetization
Broyden mixing:
rms(total) = 0.22441E+01 rms(broyden)= 0.22432E+01
rms(prec ) = 0.27496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -2864.50632986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97347103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01822651
eigenvalues EBANDS = -738.82742836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.86459021 eV
energy without entropy = -100.88281673 energy(sigma->0) = -100.87066572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8603256E+01 (-0.3079622E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1261707 magnetization
Broyden mixing:
rms(total) = 0.11725E+01 rms(broyden)= 0.11721E+01
rms(prec ) = 0.13044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
1.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -2965.83358778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74599314
PAW double counting = 3119.09759684 -3057.46237486
entropy T*S EENTRO = 0.02033591
eigenvalues EBANDS = -634.21710066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.26133374 eV
energy without entropy = -92.28166965 energy(sigma->0) = -92.26811238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8375274E+00 (-0.1696961E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0391210 magnetization
Broyden mixing:
rms(total) = 0.47752E+00 rms(broyden)= 0.47745E+00
rms(prec ) = 0.58215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.1186 1.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -2991.43398125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84922702
PAW double counting = 4766.60508536 -4705.08295998
entropy T*S EENTRO = 0.01813331
eigenvalues EBANDS = -609.76711443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42380629 eV
energy without entropy = -91.44193960 energy(sigma->0) = -91.42985073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3708459E+00 (-0.5595987E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0596474 magnetization
Broyden mixing:
rms(total) = 0.16506E+00 rms(broyden)= 0.16505E+00
rms(prec ) = 0.22486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.1771 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3006.75181738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11601925
PAW double counting = 5495.21430822 -5433.69393052
entropy T*S EENTRO = 0.01619528
eigenvalues EBANDS = -595.34153892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05296040 eV
energy without entropy = -91.06915568 energy(sigma->0) = -91.05835883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8407677E-01 (-0.1298097E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0605818 magnetization
Broyden mixing:
rms(total) = 0.43190E-01 rms(broyden)= 0.43167E-01
rms(prec ) = 0.86495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
2.4041 1.0876 1.0876 1.5727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3022.64193929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11634750
PAW double counting = 5782.04882473 -5720.58454893
entropy T*S EENTRO = 0.01607318
eigenvalues EBANDS = -580.31144450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96888363 eV
energy without entropy = -90.98495681 energy(sigma->0) = -90.97424136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9503192E-02 (-0.3659848E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0517893 magnetization
Broyden mixing:
rms(total) = 0.28259E-01 rms(broyden)= 0.28248E-01
rms(prec ) = 0.53402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
2.4972 2.4972 0.9614 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3031.61096273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47333495
PAW double counting = 5798.98430262 -5737.53294103
entropy T*S EENTRO = 0.01663250
eigenvalues EBANDS = -571.67755042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95938044 eV
energy without entropy = -90.97601295 energy(sigma->0) = -90.96492461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4529707E-02 (-0.1096641E-02)
number of electron 50.0000067 magnetization
augmentation part 2.0583381 magnetization
Broyden mixing:
rms(total) = 0.15461E-01 rms(broyden)= 0.15453E-01
rms(prec ) = 0.30706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
2.6236 2.2223 0.9694 1.3389 1.1553 1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3033.94770514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42193160
PAW double counting = 5716.57567863 -5655.08002324
entropy T*S EENTRO = 0.01672560
eigenvalues EBANDS = -569.33832128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96391015 eV
energy without entropy = -90.98063575 energy(sigma->0) = -90.96948535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2229195E-02 (-0.2072647E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0564604 magnetization
Broyden mixing:
rms(total) = 0.88148E-02 rms(broyden)= 0.88136E-02
rms(prec ) = 0.19878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7332
3.3828 2.4036 2.0964 1.1432 1.1432 0.9237 1.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3036.35481656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51409682
PAW double counting = 5737.84500719 -5676.35236741
entropy T*S EENTRO = 0.01662845
eigenvalues EBANDS = -567.02249151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96613934 eV
energy without entropy = -90.98276779 energy(sigma->0) = -90.97168216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.4324065E-02 (-0.2224956E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0555623 magnetization
Broyden mixing:
rms(total) = 0.61903E-02 rms(broyden)= 0.61862E-02
rms(prec ) = 0.10971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6639
3.5525 2.4573 2.1021 0.9322 1.1067 1.1067 1.0268 1.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3038.42971706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53875406
PAW double counting = 5735.65766795 -5674.15792816
entropy T*S EENTRO = 0.01654007
eigenvalues EBANDS = -564.98358395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97046341 eV
energy without entropy = -90.98700348 energy(sigma->0) = -90.97597676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1921955E-02 (-0.5363817E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0563783 magnetization
Broyden mixing:
rms(total) = 0.39259E-02 rms(broyden)= 0.39245E-02
rms(prec ) = 0.74120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8037
4.8505 2.6267 2.2038 0.9752 1.0866 1.1408 1.1408 1.1044 1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3038.64570064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53175771
PAW double counting = 5733.00787400 -5671.50741940
entropy T*S EENTRO = 0.01663878
eigenvalues EBANDS = -564.76333949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97238536 eV
energy without entropy = -90.98902414 energy(sigma->0) = -90.97793162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2604610E-02 (-0.4899944E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0554915 magnetization
Broyden mixing:
rms(total) = 0.32152E-02 rms(broyden)= 0.32133E-02
rms(prec ) = 0.50031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8468
5.6860 2.7178 2.3155 1.6692 0.9471 0.9471 1.0923 1.0923 1.0002 1.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3039.13703146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53869337
PAW double counting = 5739.03937148 -5677.54198211
entropy T*S EENTRO = 0.01666082
eigenvalues EBANDS = -564.27850575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97498997 eV
energy without entropy = -90.99165080 energy(sigma->0) = -90.98054358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1134223E-02 (-0.1622579E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0550650 magnetization
Broyden mixing:
rms(total) = 0.20228E-02 rms(broyden)= 0.20219E-02
rms(prec ) = 0.31406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9698
6.6963 2.9949 2.4925 1.9092 1.1676 1.1676 1.2223 0.9532 0.9801 1.0420
1.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3039.26375557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53938699
PAW double counting = 5739.43260010 -5677.93571235
entropy T*S EENTRO = 0.01661874
eigenvalues EBANDS = -564.15306578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97612420 eV
energy without entropy = -90.99274293 energy(sigma->0) = -90.98166378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1003527E-02 (-0.2153855E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0558884 magnetization
Broyden mixing:
rms(total) = 0.16067E-02 rms(broyden)= 0.16053E-02
rms(prec ) = 0.21602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
6.9157 3.3167 2.4982 2.2076 1.4409 1.0080 1.0080 1.1259 1.1259 0.9959
0.9959 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3039.11679208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52947517
PAW double counting = 5736.40255559 -5674.90348352
entropy T*S EENTRO = 0.01657608
eigenvalues EBANDS = -564.29326263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97712772 eV
energy without entropy = -90.99370380 energy(sigma->0) = -90.98265308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2436315E-03 (-0.3106185E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0557308 magnetization
Broyden mixing:
rms(total) = 0.75840E-03 rms(broyden)= 0.75819E-03
rms(prec ) = 0.99386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0388
7.3780 3.9886 2.6918 2.3593 1.6984 1.0609 1.0609 1.1312 1.1312 1.0852
1.0852 0.9333 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3039.13789780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53009149
PAW double counting = 5735.95530677 -5674.45685601
entropy T*S EENTRO = 0.01660091
eigenvalues EBANDS = -564.27242040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97737136 eV
energy without entropy = -90.99397227 energy(sigma->0) = -90.98290499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.1236996E-03 (-0.2482860E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0555798 magnetization
Broyden mixing:
rms(total) = 0.38527E-03 rms(broyden)= 0.38451E-03
rms(prec ) = 0.51438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0009
7.4836 4.2443 2.5862 2.3213 1.8631 1.0720 1.0720 0.9297 1.0016 1.0016
1.1222 1.1222 1.0967 1.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3039.13891447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53054233
PAW double counting = 5736.49808837 -5674.99974525
entropy T*S EENTRO = 0.01661149
eigenvalues EBANDS = -564.27188121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97749506 eV
energy without entropy = -90.99410655 energy(sigma->0) = -90.98303222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2818543E-04 (-0.2769253E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0555992 magnetization
Broyden mixing:
rms(total) = 0.18178E-03 rms(broyden)= 0.18173E-03
rms(prec ) = 0.27120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0194
7.7786 4.5015 2.6743 2.5485 1.8392 1.0956 1.0956 1.4280 1.0898 1.0898
1.1532 1.1532 0.9651 0.9651 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3039.12963399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53037990
PAW double counting = 5736.76453064 -5675.26617531
entropy T*S EENTRO = 0.01660345
eigenvalues EBANDS = -564.28103161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97752324 eV
energy without entropy = -90.99412669 energy(sigma->0) = -90.98305772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2816779E-04 (-0.3586489E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0556009 magnetization
Broyden mixing:
rms(total) = 0.97458E-04 rms(broyden)= 0.97311E-04
rms(prec ) = 0.14323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0478
7.8800 4.8280 2.9151 2.5780 1.8726 1.8726 1.1693 1.1693 1.1225 1.1225
1.1758 1.1758 0.9243 0.9243 1.0170 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3039.12947803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53047810
PAW double counting = 5736.79914630 -5675.30087574
entropy T*S EENTRO = 0.01660172
eigenvalues EBANDS = -564.28122743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97755141 eV
energy without entropy = -90.99415313 energy(sigma->0) = -90.98308532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8667211E-05 (-0.1318405E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0556009 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75265248
-Hartree energ DENC = -3039.13439386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53068773
PAW double counting = 5736.94989951 -5675.45175851
entropy T*S EENTRO = 0.01660592
eigenvalues EBANDS = -564.27640454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97756008 eV
energy without entropy = -90.99416600 energy(sigma->0) = -90.98309538
--------------------------------------------------------------------------------------------------------
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 -79.5918 2 -79.7438 3 -79.6158 4 -79.7709 5 -93.1130
6 -93.1471 7 -93.1716 8 -93.3552 9 -39.6436 10 -39.6190
11 -39.6701 12 -39.5832 13 -39.5454 14 -39.5007 15 -40.3495
16 -40.0656 17 -39.6633 18 -40.3785
E-fermi : -5.6869 XC(G=0): -2.6027 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2514 2.00000
2 -23.7734 2.00000
3 -23.6714 2.00000
4 -23.1665 2.00000
5 -14.2444 2.00000
6 -13.0552 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.665 -16.742 -0.042 -0.021 0.002 0.053 0.027 -0.003
-16.742 20.542 0.053 0.027 -0.003 -0.067 -0.034 0.003
-0.042 0.053 -10.228 0.013 -0.037 12.632 -0.017 0.049
-0.021 0.027 0.013 -10.235 0.064 -0.017 12.641 -0.086
0.002 -0.003 -0.037 0.064 -10.323 0.049 -0.086 12.758
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0.027 -0.034 -0.017 12.641 -0.086 0.023 -15.530 0.115
-0.003 0.003 0.049 -0.086 12.758 -0.066 0.115 -15.688
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.147 0.071 -0.008 0.060 0.029 -0.003
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0.147 0.136 2.265 -0.027 0.072 0.278 -0.018 0.051
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-0.003 -0.001 0.051 -0.087 0.408 0.014 -0.025 0.076
------------------------ 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 44.06088 1240.50426 -214.81461 -84.43913 -58.32891 -734.43195
Hartree 767.95606 1688.51400 582.65597 -59.92374 -41.19463 -477.00168
E(xc) -204.20771 -203.67097 -204.31375 -0.09766 -0.06506 -0.63364
Local -1393.02235 -3489.35280 -951.91022 142.11296 97.15678 1188.55977
n-local 13.47086 14.13921 15.69374 0.51721 0.16873 -0.43710
augment 7.76487 7.06826 7.74150 0.04417 -0.00186 0.84203
Kinetic 751.01152 733.94244 751.19362 0.95327 2.16939 25.80398
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4328186 -1.3225483 -6.2206847 -0.8329130 -0.0955633 2.7014222
in kB -8.7043388 -2.1189570 -9.9666400 -1.3344744 -0.1531094 4.3281574
external PRESSURE = -6.9299786 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.191E+03 0.611E+02 0.344E+02 -.208E+03 -.698E+02 -.883E+00 0.171E+02 0.874E+01 0.624E-04 -.347E-03 -.898E-04
-.111E+03 -.388E+02 0.167E+03 0.112E+03 0.395E+02 -.186E+03 -.959E+00 -.894E+00 0.187E+02 -.394E-04 0.791E-04 -.264E-03
0.650E+02 0.597E+02 -.186E+03 -.592E+02 -.650E+02 0.204E+03 -.569E+01 0.464E+01 -.184E+02 0.185E-05 -.658E-04 0.182E-03
0.906E+02 -.157E+03 0.154E+02 -.100E+03 0.168E+03 -.230E+02 0.104E+02 -.110E+02 0.692E+01 -.792E-04 0.491E-03 -.184E-03
0.115E+03 0.142E+03 -.216E+02 -.117E+03 -.144E+03 0.217E+02 0.234E+01 0.203E+01 -.121E+00 0.253E-03 -.769E-04 -.135E-03
-.172E+03 0.743E+02 0.409E+02 0.175E+03 -.758E+02 -.400E+02 -.297E+01 0.123E+01 -.713E+00 -.310E-03 -.212E-04 0.322E-04
0.110E+03 -.947E+02 -.128E+03 -.112E+03 0.934E+02 0.132E+03 0.168E+01 0.125E+01 -.351E+01 0.189E-03 0.190E-03 -.286E-03
-.617E+02 -.150E+03 0.585E+02 0.680E+02 0.152E+03 -.595E+02 -.661E+01 -.327E+01 0.214E+01 -.275E-03 -.131E-03 0.143E-03
0.861E+01 0.405E+02 -.316E+02 -.855E+01 -.429E+02 0.335E+02 -.775E-01 0.246E+01 -.201E+01 -.790E-05 -.661E-04 0.105E-04
0.456E+02 0.164E+02 0.255E+02 -.479E+02 -.165E+02 -.273E+02 0.243E+01 0.101E+00 0.192E+01 -.182E-04 -.211E-04 -.577E-05
-.307E+02 0.261E+02 0.374E+02 0.318E+02 -.274E+02 -.398E+02 -.126E+01 0.160E+01 0.242E+01 0.579E-05 -.409E-04 -.362E-04
-.455E+02 0.649E+01 -.285E+02 0.474E+02 -.627E+01 0.307E+02 -.202E+01 -.174E+00 -.235E+01 0.251E-04 0.412E-05 0.408E-04
0.504E+02 -.113E+02 -.130E+02 -.530E+02 0.117E+02 0.128E+02 0.302E+01 -.683E-01 -.197E+00 -.435E-04 0.784E-05 0.228E-04
-.396E+01 -.215E+02 -.490E+02 0.503E+01 0.225E+02 0.513E+02 -.962E+00 -.853E+00 -.278E+01 0.173E-04 0.425E-04 0.369E-04
0.713E+01 -.161E+02 0.304E+02 -.646E+01 0.169E+02 -.344E+02 -.815E+00 -.827E+00 0.463E+01 0.420E-04 0.103E-04 0.339E-04
-.604E+01 -.315E+02 0.434E+02 0.548E+01 0.335E+02 -.465E+02 -.171E+00 -.158E+01 0.294E+01 0.381E-05 0.296E-04 -.169E-04
-.397E+02 -.324E+02 -.199E+02 0.421E+02 0.340E+02 0.220E+02 -.217E+01 -.144E+01 -.192E+01 -.280E-04 0.189E-04 0.156E-04
0.158E+02 -.142E+02 -.137E+02 -.166E+02 0.136E+02 0.177E+02 0.891E+00 0.840E+00 -.464E+01 0.423E-04 -.196E-05 0.378E-04
-----------------------------------------------------------------------------------------------
0.386E+01 -.112E+02 -.118E+02 -.711E-14 0.130E-12 0.391E-13 -.386E+01 0.112E+02 0.118E+02 -.159E-03 0.101E-03 -.463E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70950 2.19739 4.89727 -0.058912 -0.048931 0.071647
5.55252 4.57384 3.97419 0.062878 -0.200537 0.043400
3.29328 3.59698 6.73337 0.149270 -0.645159 -0.210804
3.64622 5.91781 5.42937 0.524357 0.118435 -0.722170
3.34364 2.22732 5.81712 0.077833 0.048568 -0.009826
6.02552 3.06075 4.41773 -0.066711 -0.212183 0.152854
2.94399 5.19298 6.73402 -0.262600 -0.038742 0.500341
5.03165 6.05691 4.45280 -0.269346 -0.570837 1.151461
3.37540 1.07026 6.75630 -0.017520 0.051533 -0.086933
2.16422 2.18264 4.89208 0.107255 -0.006018 0.123100
6.62151 2.31928 3.26375 -0.094860 0.250354 0.061599
6.99974 3.15443 5.55243 -0.073913 0.042501 -0.100196
1.43367 5.26874 6.78222 0.381478 0.325163 -0.425945
3.44318 5.65815 8.07907 0.112388 0.235595 -0.473223
3.30312 8.44895 4.13771 -0.149676 0.033107 0.619087
5.02484 6.77402 3.17656 -0.725035 0.338967 -0.211013
6.02340 6.70821 5.32916 0.210951 0.078719 0.192744
3.16545 8.31653 4.88541 0.092164 0.199465 -0.676123
-----------------------------------------------------------------------------------
total drift: -0.002507 -0.012855 -0.010683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9775600755 eV
energy without entropy= -90.9941659954 energy(sigma->0) = -90.98309538
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.213
2 1.236 2.973 0.005 4.214
3 1.237 2.975 0.005 4.218
4 1.233 2.952 0.004 4.190
5 0.671 0.949 0.301 1.921
6 0.670 0.950 0.302 1.922
7 0.668 0.945 0.305 1.918
8 0.671 0.938 0.286 1.895
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.149 0.001 0.000 0.150
14 0.150 0.001 0.000 0.150
15 0.154 0.001 0.000 0.155
16 0.154 0.001 0.000 0.154
17 0.154 0.001 0.000 0.155
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.14 15.66 1.21 26.01
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.191
User time (sec): 158.371
System time (sec): 0.820
Elapsed time (sec): 159.347
Maximum memory used (kb): 891160.
Average memory used (kb): N/A
Minor page faults: 164933
Major page faults: 0
Voluntary context switches: 2547