iterations/neb0_image06_iter244_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 07:53:38
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 0.474 0.234 0.492- 6 1.64 5 1.65
2 0.580 0.485 0.491- 8 1.64 6 1.64
3 0.285 0.352 0.648- 7 1.63 5 1.64
4 0.329 0.578 0.503- 7 1.66 8 1.74
5 0.328 0.218 0.565- 9 1.47 10 1.48 3 1.64 1 1.65
6 0.607 0.325 0.463- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.283 0.515 0.650- 14 1.49 13 1.50 3 1.63 4 1.66
8 0.490 0.615 0.450- 16 1.49 17 1.51 2 1.64 4 1.74
9 0.336 0.109 0.663- 5 1.47
10 0.228 0.187 0.459- 5 1.48
11 0.649 0.312 0.321- 6 1.49
12 0.714 0.286 0.559- 6 1.49
13 0.146 0.547 0.702- 7 1.50
14 0.384 0.573 0.742- 7 1.49
15 0.389 0.810 0.524-
16 0.474 0.638 0.304- 8 1.49
17 0.592 0.718 0.491- 8 1.51
18 0.323 0.772 0.503-
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)
0.474441210 0.233679370 0.492180480
0.579555220 0.484639680 0.491139240
0.284781100 0.351831480 0.648004290
0.328638220 0.577974750 0.503049600
0.327553120 0.217608530 0.564610230
0.607026280 0.325177360 0.463462320
0.283370190 0.515102690 0.650137950
0.489577810 0.615291820 0.449532970
0.335860410 0.108711130 0.663124720
0.228010900 0.186836530 0.459475310
0.648644930 0.311832700 0.321072140
0.713945250 0.285816910 0.558770250
0.146153780 0.546724330 0.702239700
0.384122160 0.573499620 0.742300710
0.389001230 0.809881260 0.523838080
0.474141580 0.637625120 0.303517840
0.592013970 0.717919870 0.491220700
0.323248640 0.772364830 0.503381680
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)
0.47444121 0.23367937 0.49218048
0.57955522 0.48463968 0.49113924
0.28478110 0.35183148 0.64800429
0.32863822 0.57797475 0.50304960
0.32755312 0.21760853 0.56461023
0.60702628 0.32517736 0.46346232
0.28337019 0.51510269 0.65013795
0.48957781 0.61529182 0.44953297
0.33586041 0.10871113 0.66312472
0.22801090 0.18683653 0.45947531
0.64864493 0.31183270 0.32107214
0.71394525 0.28581691 0.55877025
0.14615378 0.54672433 0.70223970
0.38412216 0.57349962 0.74230071
0.38900123 0.80988126 0.52383808
0.47414158 0.63762512 0.30351784
0.59201397 0.71791987 0.49122070
0.32324864 0.77236483 0.50338168
position of ions in cartesian coordinates (Angst):
4.74441210 2.33679370 4.92180480
5.79555220 4.84639680 4.91139240
2.84781100 3.51831480 6.48004290
3.28638220 5.77974750 5.03049600
3.27553120 2.17608530 5.64610230
6.07026280 3.25177360 4.63462320
2.83370190 5.15102690 6.50137950
4.89577810 6.15291820 4.49532970
3.35860410 1.08711130 6.63124720
2.28010900 1.86836530 4.59475310
6.48644930 3.11832700 3.21072140
7.13945250 2.85816910 5.58770250
1.46153780 5.46724330 7.02239700
3.84122160 5.73499620 7.42300710
3.89001230 8.09881260 5.23838080
4.74141580 6.37625120 3.03517840
5.92013970 7.17919870 4.91220700
3.23248640 7.72364830 5.03381680
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3702011E+03 (-0.1435128E+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 = 1148.02393442
-Hartree energ DENC = -2940.49769623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44488608
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01054171
eigenvalues EBANDS = -270.48429215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.20110841 eV
energy without entropy = 370.21165011 energy(sigma->0) = 370.20462231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3665134E+03 (-0.3543847E+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 = 1148.02393442
-Hartree energ DENC = -2940.49769623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44488608
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00229746
eigenvalues EBANDS = -637.01052283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68771689 eV
energy without entropy = 3.68541943 energy(sigma->0) = 3.68695107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9882731E+02 (-0.9845463E+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 = 1148.02393442
-Hartree energ DENC = -2940.49769623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44488608
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01929038
eigenvalues EBANDS = -735.85482324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.13959061 eV
energy without entropy = -95.15888098 energy(sigma->0) = -95.14602073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4868307E+01 (-0.4853066E+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 = 1148.02393442
-Hartree energ DENC = -2940.49769623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44488608
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03037773
eigenvalues EBANDS = -740.73421742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00789743 eV
energy without entropy = -100.03827516 energy(sigma->0) = -100.01802334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1022912E+00 (-0.1022380E+00)
number of electron 49.9999975 magnetization
augmentation part 2.6804014 magnetization
Broyden mixing:
rms(total) = 0.22433E+01 rms(broyden)= 0.22424E+01
rms(prec ) = 0.27446E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -2940.49769623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44488608
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02991829
eigenvalues EBANDS = -740.83604919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11018865 eV
energy without entropy = -100.14010694 energy(sigma->0) = -100.12016141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8508137E+01 (-0.2999366E+01)
number of electron 49.9999978 magnetization
augmentation part 2.1128988 magnetization
Broyden mixing:
rms(total) = 0.11756E+01 rms(broyden)= 0.11753E+01
rms(prec ) = 0.13066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3041.07054885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12891505
PAW double counting = 3124.11976063 -3062.46295298
entropy T*S EENTRO = 0.01761665
eigenvalues EBANDS = -636.99392790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60205179 eV
energy without entropy = -91.61966843 energy(sigma->0) = -91.60792400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8246156E+00 (-0.1721541E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0237912 magnetization
Broyden mixing:
rms(total) = 0.47974E+00 rms(broyden)= 0.47967E+00
rms(prec ) = 0.58444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.1207 1.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3067.16645489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21800569
PAW double counting = 4794.01033263 -4732.46281655
entropy T*S EENTRO = 0.01506465
eigenvalues EBANDS = -612.05065337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77743623 eV
energy without entropy = -90.79250088 energy(sigma->0) = -90.78245778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3721630E+00 (-0.5666797E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0469306 magnetization
Broyden mixing:
rms(total) = 0.16538E+00 rms(broyden)= 0.16537E+00
rms(prec ) = 0.22593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.1788 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3082.46996452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44792399
PAW double counting = 5521.79112182 -5460.23720423
entropy T*S EENTRO = 0.01376549
eigenvalues EBANDS = -597.61000136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40527318 eV
energy without entropy = -90.41903867 energy(sigma->0) = -90.40986168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8657848E-01 (-0.1274983E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0474752 magnetization
Broyden mixing:
rms(total) = 0.42978E-01 rms(broyden)= 0.42956E-01
rms(prec ) = 0.86616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
2.3831 1.0872 1.0872 1.5217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3098.70638840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44827183
PAW double counting = 5814.43527428 -5752.93705413
entropy T*S EENTRO = 0.01361425
eigenvalues EBANDS = -582.23149816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31869470 eV
energy without entropy = -90.33230895 energy(sigma->0) = -90.32323278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9723926E-02 (-0.3522363E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0388859 magnetization
Broyden mixing:
rms(total) = 0.28634E-01 rms(broyden)= 0.28624E-01
rms(prec ) = 0.54429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
2.4957 2.4957 0.9587 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3107.42208720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79378667
PAW double counting = 5835.42822258 -5773.94121257
entropy T*S EENTRO = 0.01372459
eigenvalues EBANDS = -573.84049046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30897077 eV
energy without entropy = -90.32269536 energy(sigma->0) = -90.31354564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4144604E-02 (-0.9993883E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0451810 magnetization
Broyden mixing:
rms(total) = 0.15494E-01 rms(broyden)= 0.15486E-01
rms(prec ) = 0.31278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
2.6878 1.9833 1.4451 0.9924 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3110.17334198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76339198
PAW double counting = 5755.48250302 -5693.95404511
entropy T*S EENTRO = 0.01375448
eigenvalues EBANDS = -571.10446338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31311538 eV
energy without entropy = -90.32686985 energy(sigma->0) = -90.31770020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2118875E-02 (-0.2870662E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0422410 magnetization
Broyden mixing:
rms(total) = 0.84282E-02 rms(broyden)= 0.84250E-02
rms(prec ) = 0.20416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
3.2671 2.5364 1.8529 1.1078 1.1078 0.9954 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3112.76671488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86761312
PAW double counting = 5782.47048412 -5720.94729705
entropy T*S EENTRO = 0.01377798
eigenvalues EBANDS = -568.61218316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31523425 eV
energy without entropy = -90.32901223 energy(sigma->0) = -90.31982691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4070327E-02 (-0.1939792E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0437154 magnetization
Broyden mixing:
rms(total) = 0.74318E-02 rms(broyden)= 0.74297E-02
rms(prec ) = 0.12408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6854
3.4606 2.3556 2.3556 0.9403 1.1267 1.1267 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3114.41789844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85789979
PAW double counting = 5763.07708328 -5701.53957156
entropy T*S EENTRO = 0.01379975
eigenvalues EBANDS = -566.96970302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31930458 eV
energy without entropy = -90.33310433 energy(sigma->0) = -90.32390450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2528641E-02 (-0.6255085E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0425928 magnetization
Broyden mixing:
rms(total) = 0.27901E-02 rms(broyden)= 0.27870E-02
rms(prec ) = 0.65803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8420
5.1013 2.6709 2.1926 1.2490 0.9249 1.1121 1.1121 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3115.23652327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88077150
PAW double counting = 5773.37400619 -5711.84074625
entropy T*S EENTRO = 0.01379016
eigenvalues EBANDS = -566.17221716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32183322 eV
energy without entropy = -90.33562338 energy(sigma->0) = -90.32642994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2591415E-02 (-0.4029491E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0421943 magnetization
Broyden mixing:
rms(total) = 0.34886E-02 rms(broyden)= 0.34875E-02
rms(prec ) = 0.52352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
5.8922 2.7037 2.3627 1.7698 0.9302 0.9302 1.0992 1.0992 1.0544 1.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3115.63249257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88001511
PAW double counting = 5775.00456746 -5713.47227992
entropy T*S EENTRO = 0.01379350
eigenvalues EBANDS = -565.77711384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32442464 eV
energy without entropy = -90.33821813 energy(sigma->0) = -90.32902247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.1499484E-02 (-0.2282122E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0421942 magnetization
Broyden mixing:
rms(total) = 0.18512E-02 rms(broyden)= 0.18500E-02
rms(prec ) = 0.28461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
6.7288 3.1276 2.5857 1.9559 1.0928 1.0928 1.1368 1.1368 1.2571 0.9000
0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3115.72667295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87882174
PAW double counting = 5776.54878735 -5715.01720014
entropy T*S EENTRO = 0.01379823
eigenvalues EBANDS = -565.68254397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32592412 eV
energy without entropy = -90.33972235 energy(sigma->0) = -90.33052353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8080887E-03 (-0.1416803E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0427432 magnetization
Broyden mixing:
rms(total) = 0.16086E-02 rms(broyden)= 0.16078E-02
rms(prec ) = 0.20755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0054
7.1184 3.5621 2.5777 2.0543 1.5884 1.0395 1.0395 1.1231 1.1231 0.9232
0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3115.60066500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87000228
PAW double counting = 5774.26541301 -5712.73267283
entropy T*S EENTRO = 0.01379334
eigenvalues EBANDS = -565.80168863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32673221 eV
energy without entropy = -90.34052555 energy(sigma->0) = -90.33132999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2245326E-03 (-0.2352647E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0427692 magnetization
Broyden mixing:
rms(total) = 0.88526E-03 rms(broyden)= 0.88508E-03
rms(prec ) = 0.11413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0596
7.5089 3.9452 2.5482 2.5482 1.6461 1.1108 1.1108 1.1565 1.1565 1.0986
1.0986 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3115.57964290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86892799
PAW double counting = 5773.58799407 -5712.05516909
entropy T*S EENTRO = 0.01379104
eigenvalues EBANDS = -565.82194347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32695674 eV
energy without entropy = -90.34074778 energy(sigma->0) = -90.33155375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.1349388E-03 (-0.3660160E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0425628 magnetization
Broyden mixing:
rms(total) = 0.59948E-03 rms(broyden)= 0.59869E-03
rms(prec ) = 0.78149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0563
7.6258 4.3376 2.5425 2.5425 1.6695 1.6695 1.1295 1.1295 1.1465 1.1465
1.0090 1.0090 0.9156 0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3115.57520189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86913524
PAW double counting = 5773.86149332 -5712.32878771
entropy T*S EENTRO = 0.01378982
eigenvalues EBANDS = -565.82660607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32709168 eV
energy without entropy = -90.34088150 energy(sigma->0) = -90.33168829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2862865E-04 (-0.4790362E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0425760 magnetization
Broyden mixing:
rms(total) = 0.25527E-03 rms(broyden)= 0.25515E-03
rms(prec ) = 0.33109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0258
7.8016 4.5329 2.6839 2.6839 1.7810 1.1440 1.1440 1.4241 1.0856 1.0856
1.1347 1.1347 0.9012 0.9012 0.9493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3115.57035107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86901539
PAW double counting = 5774.07520809 -5712.54239769
entropy T*S EENTRO = 0.01379042
eigenvalues EBANDS = -565.83147106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32712031 eV
energy without entropy = -90.34091073 energy(sigma->0) = -90.33171712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1095848E-04 (-0.3281059E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0425776 magnetization
Broyden mixing:
rms(total) = 0.12093E-03 rms(broyden)= 0.12061E-03
rms(prec ) = 0.16357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0325
7.9207 4.7116 2.8772 2.5654 1.6842 1.6842 1.3353 1.3353 1.2194 1.2194
1.1387 1.1387 0.9416 0.9416 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3115.57307853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86920832
PAW double counting = 5773.97583512 -5712.44303424
entropy T*S EENTRO = 0.01379039
eigenvalues EBANDS = -565.82893795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32713127 eV
energy without entropy = -90.34092166 energy(sigma->0) = -90.33172806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.8318251E-05 (-0.1001593E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0425776 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.02393442
-Hartree energ DENC = -3115.57831522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86949840
PAW double counting = 5773.90516946 -5712.37240961
entropy T*S EENTRO = 0.01378971
eigenvalues EBANDS = -565.82395795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32713959 eV
energy without entropy = -90.34092930 energy(sigma->0) = -90.33173616
--------------------------------------------------------------------------------------------------------
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 -79.7314 2 -79.6627 3 -79.7825 4 -79.5858 5 -93.1216
6 -93.0842 7 -93.1442 8 -93.4012 9 -39.6661 10 -39.7053
11 -39.6583 12 -39.5984 13 -39.7111 14 -39.5760 15 -40.5757
16 -39.7355 17 -39.7185 18 -40.8081
E-fermi : -5.6816 XC(G=0): -2.5616 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3208 2.00000
2 -23.8334 2.00000
3 -23.7009 2.00000
4 -23.1824 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
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-16.771 20.580 0.047 0.025 -0.007 -0.059 -0.032 0.009
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-0.020 0.025 0.011 -10.247 0.051 -0.015 12.657 -0.068
0.005 -0.007 -0.049 0.051 -10.362 0.065 -0.068 12.811
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total augmentation occupancy for first ion, spin component: 1
3.018 0.578 0.129 0.070 -0.018 0.052 0.029 -0.007
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------------------------ 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 467.33170 1280.40932 -599.71922 -28.45214 -89.99991 -562.85125
Hartree 1099.79849 1714.65002 301.12418 -31.31614 -63.11458 -372.82095
E(xc) -204.20650 -203.78667 -204.99513 -0.02519 0.03390 -0.44792
Local -2139.79916 -3553.80154 -296.34258 60.61777 153.16493 920.92649
n-local 15.54089 14.61634 15.50923 2.02731 -1.46789 0.26941
augment 7.15323 6.89540 7.96208 -0.26923 0.15595 0.47530
Kinetic 739.93420 735.32849 766.15162 -5.19645 1.85061 15.96682
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7140833 1.8444224 -2.7767647 -2.6140682 0.6230111 1.5178906
in kB -10.7571520 2.9550918 -4.4488694 -4.1882008 0.9981742 2.4319298
external PRESSURE = -4.0836432 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
-----------------------------------------------------------------------------------------------
-.514E+02 0.186E+03 0.731E+02 0.536E+02 -.201E+03 -.813E+02 -.238E+01 0.150E+02 0.809E+01 -.749E-04 -.492E-03 -.135E-03
-.190E+03 -.662E+02 -.887E+01 0.204E+03 0.725E+02 0.226E+02 -.137E+02 -.671E+01 -.139E+02 -.265E-04 0.843E-04 0.677E-04
0.135E+03 0.707E+02 -.162E+03 -.144E+03 -.769E+02 0.179E+03 0.875E+01 0.604E+01 -.163E+02 -.387E-04 -.841E-04 0.171E-03
0.148E+03 -.116E+03 0.985E+02 -.164E+03 0.121E+03 -.118E+03 0.172E+02 -.521E+01 0.192E+02 -.279E-03 0.204E-03 -.155E-03
0.973E+02 0.155E+03 -.407E+01 -.994E+02 -.158E+03 0.446E+01 0.228E+01 0.317E+01 -.448E+00 0.285E-03 0.249E-03 0.762E-04
-.166E+03 0.776E+02 0.613E+02 0.170E+03 -.778E+02 -.620E+02 -.288E+01 0.359E+00 0.745E+00 -.371E-03 -.395E-03 0.173E-04
0.944E+02 -.918E+02 -.139E+03 -.935E+02 0.936E+02 0.143E+03 -.747E+00 -.155E+01 -.330E+01 -.285E-04 -.356E-03 0.691E-04
-.494E+02 -.154E+03 0.859E+02 0.552E+02 0.154E+03 -.908E+02 -.633E+01 -.731E+00 0.481E+01 -.129E-03 0.191E-03 -.773E-04
0.635E+01 0.411E+02 -.326E+02 -.614E+01 -.437E+02 0.350E+02 -.184E+00 0.242E+01 -.221E+01 0.169E-04 -.579E-04 0.383E-04
0.389E+02 0.236E+02 0.316E+02 -.412E+02 -.242E+02 -.340E+02 0.216E+01 0.694E+00 0.229E+01 0.146E-04 -.160E-04 -.230E-04
-.268E+02 0.124E+02 0.481E+02 0.277E+02 -.129E+02 -.511E+02 -.898E+00 0.248E+00 0.302E+01 0.753E-05 -.454E-04 -.826E-04
-.448E+02 0.189E+02 -.233E+02 0.471E+02 -.198E+02 0.254E+02 -.230E+01 0.823E+00 -.207E+01 0.312E-04 -.362E-04 0.464E-04
0.449E+02 -.174E+02 -.262E+02 -.476E+02 0.182E+02 0.269E+02 0.283E+01 -.575E+00 -.118E+01 -.242E-04 -.255E-05 0.562E-04
-.169E+02 -.247E+02 -.494E+02 0.191E+02 0.258E+02 0.517E+02 -.213E+01 -.128E+01 -.195E+01 0.164E-04 0.444E-04 0.693E-04
-.118E+02 -.371E+02 -.776E+01 0.148E+02 0.397E+02 0.883E+01 -.377E+01 -.232E+01 -.131E+01 0.171E-04 0.570E-04 0.154E-04
-.222E+01 -.195E+02 0.527E+02 0.173E+01 0.199E+02 -.559E+02 0.288E+00 -.517E+00 0.314E+01 -.679E-05 0.555E-04 -.787E-04
-.351E+02 -.396E+02 -.384E+01 0.365E+02 0.418E+02 0.501E+01 -.223E+01 -.194E+01 -.716E+00 -.272E-04 0.807E-04 -.147E-04
0.304E+02 -.290E+02 0.761E+01 -.337E+02 0.277E+02 -.853E+01 0.405E+01 0.223E+01 0.115E+01 -.129E-04 0.120E-04 0.349E-05
-----------------------------------------------------------------------------------------------
-.103E-01 -.101E+02 0.869E+00 0.142E-13 0.675E-13 0.231E-13 0.259E-01 0.101E+02 -.878E+00 -.630E-03 -.506E-03 0.638E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74441 2.33679 4.92180 -0.172286 -0.009822 -0.054101
5.79555 4.84640 4.91139 -0.058838 -0.400971 -0.089158
2.84781 3.51831 6.48004 0.084671 -0.118868 -0.051655
3.28638 5.77975 5.03050 0.983839 -0.264442 -0.200308
3.27553 2.17609 5.64610 0.236308 -0.111131 -0.056673
6.07026 3.25177 4.63462 0.255619 0.086283 0.043082
2.83370 5.15103 6.50138 0.078646 0.279500 0.250024
4.89578 6.15292 4.49533 -0.487014 -0.449187 -0.090646
3.35860 1.08711 6.63125 0.026514 -0.238308 0.170484
2.28011 1.86837 4.59475 -0.106157 0.060522 -0.106007
6.48645 3.11833 3.21072 -0.055676 -0.164972 0.014243
7.13945 2.85817 5.58770 0.038781 -0.083389 -0.040541
1.46154 5.46724 7.02240 0.152845 0.243296 -0.489567
3.84122 5.73500 7.42301 0.082409 -0.190768 0.308129
3.89001 8.09881 5.23838 -0.785013 0.314309 -0.234337
4.74142 6.37625 3.03518 -0.202762 -0.141415 -0.054757
5.92014 7.17920 4.91221 -0.821418 0.203171 0.453944
3.23249 7.72365 5.03382 0.749532 0.986192 0.227846
-----------------------------------------------------------------------------------
total drift: 0.014995 -0.001483 -0.008400
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3271395854 eV
energy without entropy= -90.3409292998 energy(sigma->0) = -90.33173616
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.218
2 1.239 2.974 0.005 4.218
3 1.237 2.979 0.005 4.222
4 1.247 2.924 0.006 4.177
5 0.674 0.963 0.311 1.947
6 0.673 0.961 0.311 1.945
7 0.672 0.958 0.303 1.934
8 0.671 0.917 0.272 1.861
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.154 0.001 0.000 0.154
15 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.149 0.001 0.000 0.150
--------------------------------------------------
tot 9.17 15.66 1.22 26.05
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.099
User time (sec): 156.327
System time (sec): 0.772
Elapsed time (sec): 157.253
Maximum memory used (kb): 886832.
Average memory used (kb): N/A
Minor page faults: 142273
Major page faults: 0
Voluntary context switches: 2617