./iterations/neb0_image03_iter107_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 01:28:09
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 0.466 0.238 0.486- 5 1.64 6 1.64
2 0.526 0.482 0.385- 6 1.64 8 1.64
3 0.324 0.363 0.678- 5 1.64 7 1.64
4 0.320 0.611 0.589- 18 0.97 7 1.66
5 0.329 0.236 0.575- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.338 0.435- 11 1.48 12 1.50 2 1.64 1 1.64
7 0.270 0.514 0.714- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.537 0.646 0.380- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.330 0.111 0.656- 5 1.49
10 0.212 0.239 0.483- 5 1.49
11 0.651 0.271 0.319- 6 1.48
12 0.684 0.358 0.547- 6 1.50
13 0.121 0.515 0.723- 7 1.49
14 0.333 0.556 0.842- 7 1.49
15 0.405 0.708 0.356- 8 1.48
16 0.627 0.683 0.267- 8 1.49
17 0.593 0.699 0.508- 8 1.49
18 0.295 0.705 0.589- 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)
0.466408340 0.238133360 0.485768300
0.526341620 0.482050530 0.384923450
0.324246910 0.363247580 0.677713490
0.319735950 0.611191960 0.589231270
0.328841600 0.235615120 0.574821900
0.586700220 0.337977100 0.434594220
0.269779340 0.513931480 0.713901070
0.536967040 0.646014850 0.380343360
0.330184020 0.111015820 0.656062670
0.211610300 0.239149610 0.482792780
0.651384230 0.271207420 0.318843480
0.683642500 0.357875630 0.546755910
0.121010700 0.515043450 0.723165770
0.333295260 0.555582950 0.841594970
0.404723770 0.707990260 0.355702410
0.626745650 0.683228810 0.267481860
0.592994540 0.698664660 0.507969860
0.295474170 0.704597390 0.589391200
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)
0.46640834 0.23813336 0.48576830
0.52634162 0.48205053 0.38492345
0.32424691 0.36324758 0.67771349
0.31973595 0.61119196 0.58923127
0.32884160 0.23561512 0.57482190
0.58670022 0.33797710 0.43459422
0.26977934 0.51393148 0.71390107
0.53696704 0.64601485 0.38034336
0.33018402 0.11101582 0.65606267
0.21161030 0.23914961 0.48279278
0.65138423 0.27120742 0.31884348
0.68364250 0.35787563 0.54675591
0.12101070 0.51504345 0.72316577
0.33329526 0.55558295 0.84159497
0.40472377 0.70799026 0.35570241
0.62674565 0.68322881 0.26748186
0.59299454 0.69866466 0.50796986
0.29547417 0.70459739 0.58939120
position of ions in cartesian coordinates (Angst):
4.66408340 2.38133360 4.85768300
5.26341620 4.82050530 3.84923450
3.24246910 3.63247580 6.77713490
3.19735950 6.11191960 5.89231270
3.28841600 2.35615120 5.74821900
5.86700220 3.37977100 4.34594220
2.69779340 5.13931480 7.13901070
5.36967040 6.46014850 3.80343360
3.30184020 1.11015820 6.56062670
2.11610300 2.39149610 4.82792780
6.51384230 2.71207420 3.18843480
6.83642500 3.57875630 5.46755910
1.21010700 5.15043450 7.23165770
3.33295260 5.55582950 8.41594970
4.04723770 7.07990260 3.55702410
6.26745650 6.83228810 2.67481860
5.92994540 6.98664660 5.07969860
2.95474170 7.04597390 5.89391200
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3670658E+03 (-0.1432225E+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 = 959.64787697
-Hartree energ DENC = -2753.20653887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97021629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00066990
eigenvalues EBANDS = -272.06992446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.06577803 eV
energy without entropy = 367.06644793 energy(sigma->0) = 367.06600133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3636771E+03 (-0.3502905E+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 = 959.64787697
-Hartree energ DENC = -2753.20653887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97021629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147530
eigenvalues EBANDS = -635.74918271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.38866498 eV
energy without entropy = 3.38718968 energy(sigma->0) = 3.38817321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9898301E+02 (-0.9866534E+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 = 959.64787697
-Hartree energ DENC = -2753.20653887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97021629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02370941
eigenvalues EBANDS = -734.75442387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59434207 eV
energy without entropy = -95.61805148 energy(sigma->0) = -95.60224521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4599751E+01 (-0.4590044E+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 = 959.64787697
-Hartree energ DENC = -2753.20653887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97021629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02874975
eigenvalues EBANDS = -739.35921510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19409296 eV
energy without entropy = -100.22284271 energy(sigma->0) = -100.20367621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9143903E-01 (-0.9140164E-01)
number of electron 49.9999989 magnetization
augmentation part 2.6731372 magnetization
Broyden mixing:
rms(total) = 0.22244E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2753.20653887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97021629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02836623
eigenvalues EBANDS = -739.45027061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28553199 eV
energy without entropy = -100.31389822 energy(sigma->0) = -100.29498740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8605391E+01 (-0.3064715E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1136506 magnetization
Broyden mixing:
rms(total) = 0.11641E+01 rms(broyden)= 0.11637E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
1.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2856.44835826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68228630
PAW double counting = 3107.14419937 -3045.56079164
entropy T*S EENTRO = 0.02602183
eigenvalues EBANDS = -632.80652717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68014141 eV
energy without entropy = -91.70616324 energy(sigma->0) = -91.68881535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8483563E+00 (-0.1829597E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0263422 magnetization
Broyden mixing:
rms(total) = 0.48282E+00 rms(broyden)= 0.48275E+00
rms(prec ) = 0.59271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.1402 1.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2883.52640485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80129744
PAW double counting = 4734.84258842 -4673.37991537
entropy T*S EENTRO = 0.02586793
eigenvalues EBANDS = -606.87824683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83178508 eV
energy without entropy = -90.85765301 energy(sigma->0) = -90.84040773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4035724E+00 (-0.5686081E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0495493 magnetization
Broyden mixing:
rms(total) = 0.16739E+00 rms(broyden)= 0.16737E+00
rms(prec ) = 0.23373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
2.1789 1.0965 1.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2899.08510826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05443518
PAW double counting = 5453.15830286 -5391.70165512
entropy T*S EENTRO = 0.02592368
eigenvalues EBANDS = -592.16313919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42821268 eV
energy without entropy = -90.45413636 energy(sigma->0) = -90.43685390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9506149E-01 (-0.1332835E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0536448 magnetization
Broyden mixing:
rms(total) = 0.46225E-01 rms(broyden)= 0.46200E-01
rms(prec ) = 0.94467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
2.2938 1.1632 1.1632 1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2914.94182465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05091961
PAW double counting = 5754.54156739 -5693.13994112
entropy T*S EENTRO = 0.02471676
eigenvalues EBANDS = -577.15161735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33315119 eV
energy without entropy = -90.35786795 energy(sigma->0) = -90.34139011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8680531E-02 (-0.3978113E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0448249 magnetization
Broyden mixing:
rms(total) = 0.33791E-01 rms(broyden)= 0.33775E-01
rms(prec ) = 0.65206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
2.1545 1.8361 1.0876 1.0876 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2921.92714674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35097142
PAW double counting = 5785.98720345 -5724.59951493
entropy T*S EENTRO = 0.02489119
eigenvalues EBANDS = -570.44390322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32447066 eV
energy without entropy = -90.34936185 energy(sigma->0) = -90.33276772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2446033E-02 (-0.6503600E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0461441 magnetization
Broyden mixing:
rms(total) = 0.13500E-01 rms(broyden)= 0.13492E-01
rms(prec ) = 0.39831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
2.5826 2.3688 0.9270 0.9270 1.0908 1.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2924.76425076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38369997
PAW double counting = 5749.94268958 -5688.52633714
entropy T*S EENTRO = 0.02589811
eigenvalues EBANDS = -567.67164463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32691669 eV
energy without entropy = -90.35281480 energy(sigma->0) = -90.33554939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2296234E-02 (-0.4037863E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0467655 magnetization
Broyden mixing:
rms(total) = 0.11519E-01 rms(broyden)= 0.11517E-01
rms(prec ) = 0.25293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
2.9823 2.6402 1.2740 1.0637 1.0637 1.0385 1.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2928.37971561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48295465
PAW double counting = 5740.68688659 -5679.25604872
entropy T*S EENTRO = 0.02574049
eigenvalues EBANDS = -564.17205849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32921292 eV
energy without entropy = -90.35495342 energy(sigma->0) = -90.33779309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4942935E-02 (-0.3073394E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0467731 magnetization
Broyden mixing:
rms(total) = 0.84360E-02 rms(broyden)= 0.84290E-02
rms(prec ) = 0.14655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
3.4851 2.5241 2.2681 1.0959 1.0959 0.9124 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2930.47765378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49830986
PAW double counting = 5723.67902321 -5662.23878888
entropy T*S EENTRO = 0.02535025
eigenvalues EBANDS = -562.10342468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33415586 eV
energy without entropy = -90.35950611 energy(sigma->0) = -90.34260594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4053821E-02 (-0.8108855E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0455243 magnetization
Broyden mixing:
rms(total) = 0.48512E-02 rms(broyden)= 0.48501E-02
rms(prec ) = 0.80387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7770
4.6828 2.6146 2.2860 1.1490 1.1490 1.1463 0.9371 1.0143 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2931.50423696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52579386
PAW double counting = 5734.64135121 -5673.20362233
entropy T*S EENTRO = 0.02552595
eigenvalues EBANDS = -561.10604958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33820968 eV
energy without entropy = -90.36373563 energy(sigma->0) = -90.34671833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2011896E-02 (-0.5639087E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0459336 magnetization
Broyden mixing:
rms(total) = 0.28378E-02 rms(broyden)= 0.28339E-02
rms(prec ) = 0.50226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7979
5.3592 2.6095 2.3089 1.2387 1.2387 0.9524 1.1007 1.1007 1.0350 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2931.69648044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51747634
PAW double counting = 5727.69413884 -5666.25449075
entropy T*S EENTRO = 0.02562048
eigenvalues EBANDS = -560.90951422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34022158 eV
energy without entropy = -90.36584205 energy(sigma->0) = -90.34876174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1397405E-02 (-0.1488507E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0461030 magnetization
Broyden mixing:
rms(total) = 0.11391E-02 rms(broyden)= 0.11385E-02
rms(prec ) = 0.25969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9475
6.2457 3.2212 2.5315 1.9516 1.0260 1.0260 1.2077 1.2077 1.0392 1.0392
0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2931.67726093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51029660
PAW double counting = 5728.58491324 -5667.14521437
entropy T*S EENTRO = 0.02555308
eigenvalues EBANDS = -560.92293478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34161898 eV
energy without entropy = -90.36717206 energy(sigma->0) = -90.35013667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1003608E-02 (-0.1164675E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0460189 magnetization
Broyden mixing:
rms(total) = 0.80920E-03 rms(broyden)= 0.80891E-03
rms(prec ) = 0.12943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0008
6.9407 3.4238 2.4416 2.4416 1.0392 1.0392 1.2155 1.2155 1.1490 1.1490
1.0113 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2931.73686191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50810719
PAW double counting = 5729.80532587 -5668.36576636
entropy T*S EENTRO = 0.02558828
eigenvalues EBANDS = -560.86204384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34262259 eV
energy without entropy = -90.36821087 energy(sigma->0) = -90.35115202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2879239E-03 (-0.3368135E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0460618 magnetization
Broyden mixing:
rms(total) = 0.47141E-03 rms(broyden)= 0.47112E-03
rms(prec ) = 0.67453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0461
7.3786 3.8518 2.5377 2.5377 1.7506 1.0292 1.0292 1.2207 1.2207 1.1744
0.9479 0.9479 0.9727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2931.70678234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50576733
PAW double counting = 5728.67543662 -5667.23535153
entropy T*S EENTRO = 0.02558740
eigenvalues EBANDS = -560.89059616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34291051 eV
energy without entropy = -90.36849792 energy(sigma->0) = -90.35143965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.1048269E-03 (-0.8660703E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0460403 magnetization
Broyden mixing:
rms(total) = 0.37452E-03 rms(broyden)= 0.37448E-03
rms(prec ) = 0.50399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0731
7.6683 4.3791 2.7131 2.2339 2.2339 1.0394 1.0394 1.2250 1.2250 1.1962
1.0819 1.0819 0.9529 0.9529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2931.69851307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50610501
PAW double counting = 5728.92912236 -5667.48903695
entropy T*S EENTRO = 0.02558650
eigenvalues EBANDS = -560.89930737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34301534 eV
energy without entropy = -90.36860184 energy(sigma->0) = -90.35154417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3559031E-04 (-0.4346131E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0460292 magnetization
Broyden mixing:
rms(total) = 0.20077E-03 rms(broyden)= 0.20073E-03
rms(prec ) = 0.27332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0447
7.7410 4.6268 2.7719 2.3947 2.1476 1.3511 1.3511 1.0327 1.0327 1.1916
1.1916 0.9861 0.9861 0.9638 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2931.70486364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50685803
PAW double counting = 5729.28090471 -5667.84096331
entropy T*S EENTRO = 0.02558556
eigenvalues EBANDS = -560.89360044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34305093 eV
energy without entropy = -90.36863649 energy(sigma->0) = -90.35157945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1389889E-04 (-0.2982496E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0460036 magnetization
Broyden mixing:
rms(total) = 0.16684E-03 rms(broyden)= 0.16666E-03
rms(prec ) = 0.21882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9938
7.7594 4.6353 2.7495 2.4795 2.0293 1.3059 1.3059 1.0333 1.0333 1.2385
1.2385 1.1299 1.1299 0.9397 0.9466 0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2931.70458695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50682423
PAW double counting = 5729.19233613 -5667.75246807
entropy T*S EENTRO = 0.02558057
eigenvalues EBANDS = -560.89377891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34306483 eV
energy without entropy = -90.36864540 energy(sigma->0) = -90.35159169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3837384E-05 (-0.9267550E-07)
number of electron 49.9999988 magnetization
augmentation part 2.0460036 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.64787697
-Hartree energ DENC = -2931.70082712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50648971
PAW double counting = 5729.02212071 -5667.58217658
entropy T*S EENTRO = 0.02558044
eigenvalues EBANDS = -560.89728399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34306867 eV
energy without entropy = -90.36864910 energy(sigma->0) = -90.35159548
--------------------------------------------------------------------------------------------------------
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 -79.6615 2 -79.5601 3 -79.6935 4 -79.6483 5 -93.1293
6 -93.0555 7 -93.0183 8 -92.5366 9 -39.7076 10 -39.6801
11 -39.5802 12 -39.5954 13 -39.5414 14 -39.5418 15 -39.5442
16 -39.4193 17 -39.5129 18 -44.1035
E-fermi : -5.7104 XC(G=0): -2.6419 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2715 2.00000
2 -23.9818 2.00000
3 -23.6264 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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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
13.674 -16.754 -0.046 -0.019 0.009 0.058 0.023 -0.012
-16.754 20.558 0.058 0.024 -0.012 -0.074 -0.030 0.015
-0.046 0.058 -10.251 0.018 -0.042 12.663 -0.024 0.056
-0.019 0.024 0.018 -10.250 0.063 -0.024 12.661 -0.084
0.009 -0.012 -0.042 0.063 -10.330 0.056 -0.084 12.768
0.058 -0.074 12.663 -0.024 0.056 -15.561 0.032 -0.075
0.023 -0.030 -0.024 12.661 -0.084 0.032 -15.558 0.113
-0.012 0.015 0.056 -0.084 12.768 -0.075 0.113 -15.702
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.159 0.064 -0.033 0.064 0.026 -0.013
0.572 0.140 0.149 0.060 -0.030 0.029 0.012 -0.006
0.159 0.149 2.282 -0.036 0.082 0.290 -0.025 0.057
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-0.013 -0.006 0.057 -0.087 0.398 0.016 -0.024 0.073
------------------------ 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 -95.80061 1132.92692 -77.48052 -49.07257 -95.95463 -658.53292
Hartree 693.07751 1504.69646 733.93137 -32.73780 -58.44637 -472.63463
E(xc) -204.50493 -203.36038 -204.53514 -0.06411 -0.09504 -0.40540
Local -1190.54109 -3173.62956 -1252.79989 76.12603 151.03630 1117.55466
n-local 16.29378 16.35357 16.30654 -0.40519 -0.19833 0.28032
augment 8.10976 5.56896 8.16533 0.39177 0.17642 0.50469
Kinetic 763.26925 707.05839 766.28457 5.90030 3.47551 12.67608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5632773 -2.8525874 -2.5946921 0.1384185 -0.0061454 -0.5572054
in kB -4.1068248 -4.5703509 -4.1571568 0.2217710 -0.0098460 -0.8927419
external PRESSURE = -4.2781108 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.189E+03 0.601E+02 0.504E+02 -.207E+03 -.677E+02 -.380E+01 0.188E+02 0.756E+01 0.508E-03 -.544E-03 -.402E-03
-.345E+02 -.378E+02 0.134E+03 0.206E+02 0.338E+02 -.143E+03 0.140E+02 0.375E+01 0.912E+01 0.261E-03 -.359E-03 -.551E-04
0.384E+02 0.687E+02 -.162E+03 -.282E+02 -.732E+02 0.175E+03 -.103E+02 0.468E+01 -.133E+02 0.439E-04 -.361E-03 -.132E-03
0.405E+02 -.133E+03 0.278E+02 -.212E+02 0.112E+03 -.516E+02 -.193E+02 0.204E+02 0.239E+02 0.782E-04 0.544E-03 0.192E-03
0.112E+03 0.142E+03 -.618E+01 -.114E+03 -.144E+03 0.576E+01 0.234E+01 0.217E+01 0.452E+00 0.375E-03 -.364E-03 -.327E-03
-.165E+03 0.597E+02 0.348E+02 0.169E+03 -.604E+02 -.351E+02 -.382E+01 0.758E+00 0.231E+00 -.111E-04 -.485E-03 0.994E-05
0.100E+03 -.575E+02 -.147E+03 -.102E+03 0.595E+02 0.149E+03 0.191E+01 -.210E+01 -.251E+01 -.143E-03 -.998E-04 0.290E-03
-.470E+02 -.146E+03 0.549E+02 0.479E+02 0.149E+03 -.553E+02 -.837E+00 -.385E+01 0.502E+00 0.118E-03 0.182E-03 -.607E-04
0.881E+01 0.434E+02 -.257E+02 -.877E+01 -.461E+02 0.275E+02 -.411E-01 0.265E+01 -.174E+01 0.210E-04 -.751E-04 -.450E-04
0.451E+02 0.154E+02 0.271E+02 -.476E+02 -.154E+02 -.290E+02 0.247E+01 -.740E-01 0.196E+01 -.898E-05 -.569E-04 -.227E-04
-.321E+02 0.246E+02 0.374E+02 0.335E+02 -.261E+02 -.399E+02 -.139E+01 0.143E+01 0.250E+01 0.925E-05 -.903E-04 0.382E-04
-.453E+02 0.224E+01 -.280E+02 0.472E+02 -.180E+01 0.303E+02 -.202E+01 -.395E+00 -.234E+01 0.979E-05 -.724E-04 -.392E-04
0.495E+02 -.616E+01 -.161E+02 -.527E+02 0.614E+01 0.163E+02 0.314E+01 -.236E-01 -.186E+00 -.744E-04 -.228E-04 0.305E-04
-.828E+01 -.173E+02 -.474E+02 0.964E+01 0.182E+02 0.502E+02 -.138E+01 -.889E+00 -.273E+01 0.137E-04 0.307E-04 0.615E-04
0.252E+02 -.309E+02 0.238E+02 -.282E+02 0.322E+02 -.244E+02 0.283E+01 -.131E+01 0.518E+00 0.743E-04 0.820E-04 0.280E-05
-.268E+02 -.215E+02 0.330E+02 0.288E+02 0.223E+02 -.354E+02 -.185E+01 -.777E+00 0.236E+01 0.133E-04 0.755E-04 -.257E-05
-.279E+02 -.293E+02 -.236E+02 0.291E+02 0.305E+02 0.263E+02 -.114E+01 -.109E+01 -.267E+01 -.168E-04 0.629E-04 -.434E-04
0.313E+02 -.102E+03 -.103E+01 -.334E+02 0.111E+03 0.825E+00 0.199E+01 -.820E+01 0.219E+00 -.432E-04 0.373E-03 0.155E-04
-----------------------------------------------------------------------------------------------
0.173E+02 -.360E+02 -.239E+02 -.711E-14 0.853E-13 0.413E-13 -.172E+02 0.360E+02 0.239E+02 0.123E-02 -.118E-02 -.490E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66408 2.38133 4.85768 0.052631 0.065040 -0.055572
5.26342 4.82051 3.84923 0.020232 -0.293550 0.031859
3.24247 3.63248 6.77713 -0.097916 0.098118 0.083986
3.19736 6.11192 5.89231 0.034303 -0.241748 0.061554
3.28842 2.35615 5.74822 -0.030831 0.017455 0.035937
5.86700 3.37977 4.34594 0.026288 0.045254 -0.050265
2.69779 5.13931 7.13901 0.046657 -0.048884 -0.082159
5.36967 6.46015 3.80343 0.079011 0.124436 0.039736
3.30184 1.11016 6.56063 -0.005784 -0.003163 -0.001535
2.11610 2.39150 4.82793 -0.006322 0.010324 0.010399
6.51384 2.71207 3.18843 0.013160 -0.030069 -0.020795
6.83642 3.57876 5.46756 -0.061287 0.050543 -0.042696
1.21011 5.15043 7.23166 -0.007585 -0.037004 0.033534
3.33295 5.55583 8.41595 -0.020651 -0.032486 0.062665
4.04724 7.07990 3.55702 -0.120633 -0.003998 -0.091128
6.26746 6.83229 2.67482 0.101764 0.029757 -0.047676
5.92995 6.98665 5.07970 0.069299 0.030130 0.020454
2.95474 7.04597 5.89391 -0.092335 0.219847 0.011702
-----------------------------------------------------------------------------------
total drift: 0.028878 -0.013413 0.005193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3430686663 eV
energy without entropy= -90.3686491030 energy(sigma->0) = -90.35159548
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.233 2.978 0.005 4.215
3 1.234 2.979 0.005 4.217
4 1.244 2.955 0.010 4.209
5 0.671 0.959 0.309 1.939
6 0.670 0.956 0.307 1.933
7 0.673 0.960 0.299 1.932
8 0.687 0.980 0.208 1.875
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.213
User time (sec): 158.433
System time (sec): 0.780
Elapsed time (sec): 159.392
Maximum memory used (kb): 898900.
Average memory used (kb): N/A
Minor page faults: 120618
Major page faults: 0
Voluntary context switches: 2604