iterations/neb0_image01_iter247_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:02:10
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 0.463 0.259 0.479- 6 1.64 5 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.371 0.681- 5 1.64 7 1.65
4 0.271 0.635 0.624- 18 0.97 7 1.65
5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.120 0.644- 5 1.49
10 0.209 0.259 0.480- 5 1.49
11 0.664 0.251 0.327- 6 1.49
12 0.683 0.371 0.543- 6 1.49
13 0.107 0.494 0.748- 7 1.49
14 0.322 0.545 0.862- 7 1.49
15 0.406 0.681 0.308- 8 1.49
16 0.648 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.358 0.676 0.614- 4 0.97
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)
0.462819510 0.258966130 0.479194300
0.555486430 0.477670070 0.349551100
0.322172260 0.370851840 0.681352720
0.270912880 0.634626160 0.624138770
0.327128720 0.249604090 0.570785270
0.596172210 0.338251380 0.426109490
0.254010350 0.511860380 0.733325570
0.539985370 0.641322750 0.358998180
0.331085040 0.120250540 0.644374750
0.208788000 0.259002030 0.480411980
0.663866900 0.250661720 0.327040390
0.683252290 0.370844940 0.542849500
0.107090890 0.494049570 0.748229830
0.322073760 0.545192030 0.861641210
0.405972480 0.680625080 0.307649670
0.648000150 0.706541560 0.279464730
0.552863040 0.686302030 0.501775690
0.358405630 0.675895460 0.614164700
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)
0.46281951 0.25896613 0.47919430
0.55548643 0.47767007 0.34955110
0.32217226 0.37085184 0.68135272
0.27091288 0.63462616 0.62413877
0.32712872 0.24960409 0.57078527
0.59617221 0.33825138 0.42610949
0.25401035 0.51186038 0.73332557
0.53998537 0.64132275 0.35899818
0.33108504 0.12025054 0.64437475
0.20878800 0.25900203 0.48041198
0.66386690 0.25066172 0.32704039
0.68325229 0.37084494 0.54284950
0.10709089 0.49404957 0.74822983
0.32207376 0.54519203 0.86164121
0.40597248 0.68062508 0.30764967
0.64800015 0.70654156 0.27946473
0.55286304 0.68630203 0.50177569
0.35840563 0.67589546 0.61416470
position of ions in cartesian coordinates (Angst):
4.62819510 2.58966130 4.79194300
5.55486430 4.77670070 3.49551100
3.22172260 3.70851840 6.81352720
2.70912880 6.34626160 6.24138770
3.27128720 2.49604090 5.70785270
5.96172210 3.38251380 4.26109490
2.54010350 5.11860380 7.33325570
5.39985370 6.41322750 3.58998180
3.31085040 1.20250540 6.44374750
2.08788000 2.59002030 4.80411980
6.63866900 2.50661720 3.27040390
6.83252290 3.70844940 5.42849500
1.07090890 4.94049570 7.48229830
3.22073760 5.45192030 8.61641210
4.05972480 6.80625080 3.07649670
6.48000150 7.06541560 2.79464730
5.52863040 6.86302030 5.01775690
3.58405630 6.75895460 6.14164700
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4058 (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) : 0.3653245E+03 (-0.1429697E+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 = 833.48343145
-Hartree energ DENC = -2628.45349779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82320971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00159801
eigenvalues EBANDS = -272.25508165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.32447772 eV
energy without entropy = 365.32287971 energy(sigma->0) = 365.32394505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3620791E+03 (-0.3489200E+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 = 833.48343145
-Hartree energ DENC = -2628.45349779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82320971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00273289
eigenvalues EBANDS = -634.33535479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24533945 eV
energy without entropy = 3.24260657 energy(sigma->0) = 3.24442849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9871145E+02 (-0.9836649E+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 = 833.48343145
-Hartree energ DENC = -2628.45349779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82320971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02087854
eigenvalues EBANDS = -733.06494621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46610631 eV
energy without entropy = -95.48698485 energy(sigma->0) = -95.47306582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4750344E+01 (-0.4738024E+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 = 833.48343145
-Hartree energ DENC = -2628.45349779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82320971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03057182
eigenvalues EBANDS = -737.82498356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21645039 eV
energy without entropy = -100.24702220 energy(sigma->0) = -100.22664099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9399577E-01 (-0.9394926E-01)
number of electron 50.0000075 magnetization
augmentation part 2.6714352 magnetization
Broyden mixing:
rms(total) = 0.22180E+01 rms(broyden)= 0.22170E+01
rms(prec ) = 0.27284E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2628.45349779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82320971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03015288
eigenvalues EBANDS = -737.91856040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31044615 eV
energy without entropy = -100.34059904 energy(sigma->0) = -100.32049711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8617850E+01 (-0.3103164E+01)
number of electron 50.0000063 magnetization
augmentation part 2.1075914 magnetization
Broyden mixing:
rms(total) = 0.11663E+01 rms(broyden)= 0.11659E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2731.43293395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58950681
PAW double counting = 3100.06248679 -3038.47323284
entropy T*S EENTRO = 0.02148338
eigenvalues EBANDS = -631.57848916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69259633 eV
energy without entropy = -91.71407971 energy(sigma->0) = -91.69975746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8003583E+00 (-0.1829849E+00)
number of electron 50.0000062 magnetization
augmentation part 2.0210396 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00
rms(prec ) = 0.58930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1421 1.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2757.37532551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66561810
PAW double counting = 4714.88067110 -4653.39726982
entropy T*S EENTRO = 0.01960826
eigenvalues EBANDS = -606.80412283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89223805 eV
energy without entropy = -90.91184631 energy(sigma->0) = -90.89877413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3764448E+00 (-0.5517522E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0443197 magnetization
Broyden mixing:
rms(total) = 0.16811E+00 rms(broyden)= 0.16810E+00
rms(prec ) = 0.22771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2055 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2772.18467263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89897930
PAW double counting = 5423.81960142 -5362.33635718
entropy T*S EENTRO = 0.01847941
eigenvalues EBANDS = -592.85040621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51579325 eV
energy without entropy = -90.53427266 energy(sigma->0) = -90.52195305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8380889E-01 (-0.1343011E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0473936 magnetization
Broyden mixing:
rms(total) = 0.42347E-01 rms(broyden)= 0.42324E-01
rms(prec ) = 0.83601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.3914 1.1059 1.1059 1.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2788.11135689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93308604
PAW double counting = 5733.29304207 -5671.86554756
entropy T*S EENTRO = 0.01786434
eigenvalues EBANDS = -577.81765501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43198437 eV
energy without entropy = -90.44984871 energy(sigma->0) = -90.43793915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4697826E-02 (-0.4645444E-02)
number of electron 50.0000061 magnetization
augmentation part 2.0363626 magnetization
Broyden mixing:
rms(total) = 0.31848E-01 rms(broyden)= 0.31834E-01
rms(prec ) = 0.53384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.2917 2.2917 0.9148 1.1198 1.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2796.87503912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30664097
PAW double counting = 5770.09244369 -5708.67912166
entropy T*S EENTRO = 0.01751383
eigenvalues EBANDS = -569.40830690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42728654 eV
energy without entropy = -90.44480037 energy(sigma->0) = -90.43312448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3901298E-02 (-0.6860425E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0390478 magnetization
Broyden mixing:
rms(total) = 0.13042E-01 rms(broyden)= 0.13040E-01
rms(prec ) = 0.31285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6747 1.9429 1.0215 1.1985 1.2350 1.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2797.60432121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24492174
PAW double counting = 5715.43254143 -5653.98547835
entropy T*S EENTRO = 0.01720234
eigenvalues EBANDS = -568.65463642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43118784 eV
energy without entropy = -90.44839018 energy(sigma->0) = -90.43692195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3619528E-02 (-0.7182626E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0437120 magnetization
Broyden mixing:
rms(total) = 0.13534E-01 rms(broyden)= 0.13523E-01
rms(prec ) = 0.23315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
2.6042 2.6042 0.9538 1.1206 1.1206 1.0848 1.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2799.96504882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31477213
PAW double counting = 5714.37499320 -5652.91511863
entropy T*S EENTRO = 0.01681730
eigenvalues EBANDS = -566.37980519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43480736 eV
energy without entropy = -90.45162466 energy(sigma->0) = -90.44041313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2430128E-02 (-0.1761272E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0417511 magnetization
Broyden mixing:
rms(total) = 0.74506E-02 rms(broyden)= 0.74489E-02
rms(prec ) = 0.14476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
3.2677 2.5777 1.9704 0.9269 1.0857 1.0857 1.0907 1.0907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2800.87962035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30874920
PAW double counting = 5698.54660439 -5637.08616905
entropy T*S EENTRO = 0.01682584
eigenvalues EBANDS = -565.46221017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43723749 eV
energy without entropy = -90.45406333 energy(sigma->0) = -90.44284611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3064019E-02 (-0.1364325E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0404353 magnetization
Broyden mixing:
rms(total) = 0.63647E-02 rms(broyden)= 0.63616E-02
rms(prec ) = 0.96525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7087
4.3843 2.4369 2.3934 1.1405 1.1405 1.0624 0.8946 0.9630 0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2802.26440252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34146387
PAW double counting = 5707.08093267 -5645.62085915
entropy T*S EENTRO = 0.01669440
eigenvalues EBANDS = -564.11271343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44030151 eV
energy without entropy = -90.45699592 energy(sigma->0) = -90.44586631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1832245E-02 (-0.3448973E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0394084 magnetization
Broyden mixing:
rms(total) = 0.51609E-02 rms(broyden)= 0.51599E-02
rms(prec ) = 0.73949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7550
5.0447 2.5975 2.4229 1.0674 1.0674 1.3613 1.0726 1.0726 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2802.80235194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35723248
PAW double counting = 5712.02891203 -5650.57171474
entropy T*S EENTRO = 0.01659302
eigenvalues EBANDS = -563.58938725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44213376 eV
energy without entropy = -90.45872677 energy(sigma->0) = -90.44766476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1429989E-02 (-0.9514425E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0415802 magnetization
Broyden mixing:
rms(total) = 0.35800E-02 rms(broyden)= 0.35748E-02
rms(prec ) = 0.49917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
6.0744 2.9764 2.5576 1.8447 1.0151 1.0151 1.1227 1.1227 0.9998 0.9670
0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2802.71113599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34136229
PAW double counting = 5705.99258849 -5644.53071463
entropy T*S EENTRO = 0.01654650
eigenvalues EBANDS = -563.67079305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44356375 eV
energy without entropy = -90.46011024 energy(sigma->0) = -90.44907924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7517580E-03 (-0.1267843E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0416102 magnetization
Broyden mixing:
rms(total) = 0.31174E-02 rms(broyden)= 0.31172E-02
rms(prec ) = 0.39083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8790
6.5142 3.0971 2.4415 2.2388 1.0356 1.0356 1.1431 1.1431 0.9916 0.9916
1.0230 0.8933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2802.75100538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33936490
PAW double counting = 5707.02584832 -5645.56421093
entropy T*S EENTRO = 0.01656931
eigenvalues EBANDS = -563.62946437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44431550 eV
energy without entropy = -90.46088481 energy(sigma->0) = -90.44983861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3008358E-03 (-0.1151824E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0413398 magnetization
Broyden mixing:
rms(total) = 0.11550E-02 rms(broyden)= 0.11534E-02
rms(prec ) = 0.15145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9415
6.9784 3.5713 2.4531 2.4531 1.6762 1.0561 1.0561 1.1363 1.1363 0.9834
0.9834 0.8778 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2802.71661351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33661518
PAW double counting = 5708.05269302 -5646.59066922
entropy T*S EENTRO = 0.01657063
eigenvalues EBANDS = -563.66179508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44461634 eV
energy without entropy = -90.46118697 energy(sigma->0) = -90.45013988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1483299E-03 (-0.4464676E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0408015 magnetization
Broyden mixing:
rms(total) = 0.83137E-03 rms(broyden)= 0.83047E-03
rms(prec ) = 0.10238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9296
7.1941 3.9842 2.6581 2.2020 1.8517 1.0405 1.0405 1.1226 1.1226 1.0842
1.0842 0.9762 0.8452 0.8080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2802.75852464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33979265
PAW double counting = 5710.53092712 -5649.06977266
entropy T*S EENTRO = 0.01656348
eigenvalues EBANDS = -563.62233326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44476467 eV
energy without entropy = -90.46132815 energy(sigma->0) = -90.45028583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3328917E-04 (-0.3469871E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0407559 magnetization
Broyden mixing:
rms(total) = 0.91716E-03 rms(broyden)= 0.91707E-03
rms(prec ) = 0.11288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9830
7.6513 4.1908 2.4366 2.4019 2.4019 1.4913 1.0666 1.0666 1.1247 1.1247
1.0817 1.0817 0.9251 0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2802.76403951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34025913
PAW double counting = 5710.38264364 -5648.92168322
entropy T*S EENTRO = 0.01657342
eigenvalues EBANDS = -563.61713406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44479796 eV
energy without entropy = -90.46137138 energy(sigma->0) = -90.45032243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3817957E-04 (-0.8245783E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0407868 magnetization
Broyden mixing:
rms(total) = 0.49223E-03 rms(broyden)= 0.49211E-03
rms(prec ) = 0.62770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9378
7.6680 4.3777 2.8143 2.8143 2.1218 1.5310 1.0581 1.0581 1.0514 1.0514
1.0928 1.0928 0.9232 0.8162 0.8162 0.7178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2802.74639169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33959200
PAW double counting = 5708.96380678 -5647.50281410
entropy T*S EENTRO = 0.01657301
eigenvalues EBANDS = -563.63418477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44483614 eV
energy without entropy = -90.46140914 energy(sigma->0) = -90.45036047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5899830E-05 (-0.7453861E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0407868 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.48343145
-Hartree energ DENC = -2802.73591948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33897590
PAW double counting = 5708.71886458 -5647.25766793
entropy T*S EENTRO = 0.01656583
eigenvalues EBANDS = -563.64424358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44484204 eV
energy without entropy = -90.46140786 energy(sigma->0) = -90.45036398
--------------------------------------------------------------------------------------------------------
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 -79.6903 2 -79.7264 3 -79.6365 4 -79.6230 5 -93.1075
6 -93.1299 7 -92.9719 8 -92.8966 9 -39.6339 10 -39.6202
11 -39.6642 12 -39.6414 13 -39.6176 14 -39.5856 15 -39.8128
16 -39.8174 17 -39.9435 18 -43.8925
E-fermi : -5.8110 XC(G=0): -2.6605 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0135 2.00000
3 -23.6714 2.00000
4 -23.3353 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
13.682 -16.764 -0.034 -0.019 0.001 0.043 0.024 -0.001
-16.764 20.570 0.043 0.024 -0.001 -0.055 -0.030 0.002
-0.034 0.043 -10.243 0.017 -0.040 12.652 -0.023 0.054
-0.019 0.024 0.017 -10.257 0.067 -0.023 12.670 -0.089
0.001 -0.001 -0.040 0.067 -10.343 0.054 -0.089 12.786
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.055 -0.092 0.412 0.016 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -15.66155 852.89586 -3.75293 -34.54187 -83.35624 -598.00924
Hartree 713.94281 1308.82787 779.97039 -43.27148 -45.27261 -424.79996
E(xc) -204.05821 -203.54730 -204.32547 0.08575 -0.08217 -0.35543
Local -1272.11675 -2720.28067 -1369.58064 85.49977 123.94121 1008.03057
n-local 16.99687 16.52494 15.87519 0.37092 -0.56076 -0.21218
augment 6.85903 6.73628 8.14533 -0.54717 0.29901 0.58585
Kinetic 743.14318 728.19637 762.90198 -7.55988 4.88449 14.74680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3615631 -3.1135925 -3.2330937 0.0360433 -0.1470762 -0.0135843
in kB -5.3858202 -4.9885273 -5.1799894 0.0577477 -0.2356421 -0.0217645
external PRESSURE = -5.1847790 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
-----------------------------------------------------------------------------------------------
-.269E+02 0.161E+03 0.557E+02 0.274E+02 -.175E+03 -.634E+02 -.448E+00 0.139E+02 0.767E+01 -.377E-03 -.914E-03 0.306E-03
-.515E+02 -.343E+02 0.143E+03 0.467E+02 0.289E+02 -.160E+03 0.484E+01 0.540E+01 0.173E+02 0.667E-03 0.359E-03 -.965E-03
0.136E+02 0.612E+02 -.139E+03 -.159E+01 -.645E+02 0.151E+03 -.121E+02 0.333E+01 -.121E+02 -.126E-03 -.389E-03 0.307E-03
0.101E+03 -.161E+03 0.314E+02 -.134E+03 0.168E+03 -.486E+02 0.331E+02 -.731E+01 0.173E+02 -.172E-02 0.102E-02 -.154E-03
0.105E+03 0.136E+03 0.167E+01 -.108E+03 -.138E+03 -.191E+01 0.283E+01 0.228E+01 0.242E+00 -.493E-03 -.543E-03 0.296E-03
-.156E+03 0.665E+02 0.156E+02 0.159E+03 -.674E+02 -.150E+02 -.368E+01 0.880E+00 -.633E+00 0.604E-03 -.263E-03 0.160E-04
0.856E+02 -.326E+02 -.141E+03 -.871E+02 0.342E+02 0.143E+03 0.150E+01 -.169E+01 -.247E+01 -.307E-03 0.140E-02 -.659E-03
-.207E+02 -.144E+03 0.394E+02 0.203E+02 0.147E+03 -.395E+02 0.440E+00 -.310E+01 0.896E-01 0.647E-04 0.585E-03 -.231E-03
0.751E+01 0.446E+02 -.225E+02 -.744E+01 -.473E+02 0.240E+02 -.850E-01 0.276E+01 -.158E+01 -.699E-04 -.135E-03 0.708E-04
0.442E+02 0.133E+02 0.273E+02 -.466E+02 -.132E+02 -.292E+02 0.249E+01 -.197E+00 0.191E+01 -.923E-04 -.570E-04 0.619E-04
-.319E+02 0.306E+02 0.308E+02 0.333E+02 -.324E+02 -.329E+02 -.146E+01 0.189E+01 0.215E+01 0.106E-03 -.132E-03 -.122E-03
-.417E+02 -.759E+00 -.305E+02 0.435E+02 0.142E+01 0.330E+02 -.183E+01 -.672E+00 -.245E+01 0.153E-03 -.178E-05 0.144E-03
0.484E+02 0.962E+00 -.177E+02 -.516E+02 -.132E+01 0.181E+02 0.315E+01 0.367E+00 -.320E+00 -.665E-04 0.693E-04 -.676E-05
-.982E+01 -.136E+02 -.459E+02 0.112E+02 0.143E+02 0.486E+02 -.143E+01 -.698E+00 -.272E+01 0.205E-05 0.990E-04 0.799E-04
0.286E+02 -.238E+02 0.239E+02 -.314E+02 0.247E+02 -.250E+02 0.286E+01 -.821E+00 0.108E+01 -.363E-04 0.777E-04 -.677E-04
-.288E+02 -.266E+02 0.235E+02 0.310E+02 0.280E+02 -.252E+02 -.227E+01 -.136E+01 0.167E+01 0.422E-04 0.806E-04 -.898E-04
-.167E+02 -.286E+02 -.247E+02 0.171E+02 0.295E+02 0.275E+02 -.341E+00 -.909E+00 -.280E+01 0.192E-04 0.124E-03 0.933E-04
-.709E+02 -.590E+02 0.439E+01 0.782E+02 0.627E+02 -.542E+01 -.730E+01 -.366E+01 0.102E+01 -.111E-02 -.336E-03 0.149E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.104E+02 -.253E+02 -.142E-13 -.711E-14 -.258E-13 0.203E+02 0.104E+02 0.253E+02 -.274E-02 0.105E-02 -.772E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62820 2.58966 4.79194 0.026918 0.009101 -0.019033
5.55486 4.77670 3.49551 0.002313 0.020387 0.001474
3.22172 3.70852 6.81353 -0.018543 0.056519 0.020750
2.70913 6.34626 6.24139 0.030113 0.026985 -0.033984
3.27129 2.49604 5.70785 -0.011137 0.005831 -0.002011
5.96172 3.38251 4.26109 -0.021921 -0.017632 0.026813
2.54010 5.11860 7.33326 0.011943 -0.088630 0.026659
5.39985 6.41323 3.58998 0.030356 -0.020177 0.009236
3.31085 1.20251 6.44375 -0.006414 0.030351 -0.028777
2.08788 2.59002 4.80412 0.023872 -0.020093 0.021370
6.63867 2.50662 3.27040 -0.014954 0.007426 0.034050
6.83252 3.70845 5.42850 -0.002693 -0.011370 -0.020240
1.07091 4.94050 7.48230 0.037578 0.008018 -0.007150
3.22074 5.45192 8.61641 -0.021555 -0.017763 -0.007670
4.05972 6.80625 3.07650 0.001505 0.018333 -0.018214
6.48000 7.06542 2.79465 -0.026736 0.000694 0.005869
5.52863 6.86302 5.01776 -0.024344 -0.000297 -0.004290
3.58406 6.75895 6.14165 -0.016300 -0.007683 -0.004854
-----------------------------------------------------------------------------------
total drift: 0.010968 -0.010201 0.004356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4448420381 eV
energy without entropy= -90.4614078637 energy(sigma->0) = -90.45036398
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.213
4 1.246 2.944 0.010 4.200
5 0.670 0.955 0.308 1.934
6 0.670 0.956 0.308 1.935
7 0.675 0.959 0.299 1.933
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 141.988
User time (sec): 140.813
System time (sec): 1.176
Elapsed time (sec): 142.099
Maximum memory used (kb): 888580.
Average memory used (kb): N/A
Minor page faults: 157300
Major page faults: 0
Voluntary context switches: 2064