iterations/neb0_image05_iter132_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 02:38:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.487- 5 1.64 6 1.65
2 0.536 0.487 0.440- 6 1.64 8 1.66
3 0.319 0.359 0.664- 7 1.63 5 1.65
4 0.313 0.593 0.532- 18 0.98 7 1.68
5 0.330 0.224 0.570- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.593 0.333 0.450- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.280 0.516 0.677- 13 1.48 14 1.49 3 1.63 4 1.68
8 0.515 0.652 0.430- 17 1.47 16 1.49 15 1.55 2 1.66
9 0.330 0.107 0.661- 5 1.48
10 0.216 0.221 0.477- 5 1.48
11 0.651 0.281 0.323- 6 1.49
12 0.697 0.328 0.557- 6 1.50
13 0.134 0.532 0.699- 7 1.48
14 0.363 0.581 0.782- 7 1.49
15 0.422 0.774 0.455- 8 1.55
16 0.522 0.670 0.282- 8 1.49
17 0.623 0.697 0.519- 8 1.47
18 0.292 0.689 0.525- 4 0.98
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)
0.471017940 0.228231160 0.486934390
0.536365920 0.487314690 0.440274360
0.319213600 0.358828140 0.664214370
0.313447050 0.592802340 0.531929340
0.330291560 0.223619280 0.570045770
0.593230050 0.333452280 0.450095220
0.280119940 0.516007490 0.677438270
0.515022410 0.652067070 0.430339970
0.330417740 0.107035970 0.660823710
0.215763820 0.221223500 0.476632540
0.651152120 0.280875920 0.322786300
0.697488490 0.327822250 0.557394300
0.134499950 0.532420770 0.698522650
0.363225730 0.580900870 0.782422090
0.421788920 0.773759230 0.454696850
0.521582480 0.670299950 0.282238100
0.623003410 0.697234420 0.519460060
0.292454930 0.688622580 0.524809720
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)
0.47101794 0.22823116 0.48693439
0.53636592 0.48731469 0.44027436
0.31921360 0.35882814 0.66421437
0.31344705 0.59280234 0.53192934
0.33029156 0.22361928 0.57004577
0.59323005 0.33345228 0.45009522
0.28011994 0.51600749 0.67743827
0.51502241 0.65206707 0.43033997
0.33041774 0.10703597 0.66082371
0.21576382 0.22122350 0.47663254
0.65115212 0.28087592 0.32278630
0.69748849 0.32782225 0.55739430
0.13449995 0.53242077 0.69852265
0.36322573 0.58090087 0.78242209
0.42178892 0.77375923 0.45469685
0.52158248 0.67029995 0.28223810
0.62300341 0.69723442 0.51946006
0.29245493 0.68862258 0.52480972
position of ions in cartesian coordinates (Angst):
4.71017940 2.28231160 4.86934390
5.36365920 4.87314690 4.40274360
3.19213600 3.58828140 6.64214370
3.13447050 5.92802340 5.31929340
3.30291560 2.23619280 5.70045770
5.93230050 3.33452280 4.50095220
2.80119940 5.16007490 6.77438270
5.15022410 6.52067070 4.30339970
3.30417740 1.07035970 6.60823710
2.15763820 2.21223500 4.76632540
6.51152120 2.80875920 3.22786300
6.97488490 3.27822250 5.57394300
1.34499950 5.32420770 6.98522650
3.63225730 5.80900870 7.82422090
4.21788920 7.73759230 4.54696850
5.21582480 6.70299950 2.82238100
6.23003410 6.97234420 5.19460060
2.92454930 6.88622580 5.24809720
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1347
Maximum index for augmentation-charges 4070 (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) : 0.3691428E+03 (-0.1433913E+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 = 1108.32435126
-Hartree energ DENC = -2901.52027786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39721486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01004482
eigenvalues EBANDS = -270.77327613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.14278530 eV
energy without entropy = 369.15283012 energy(sigma->0) = 369.14613357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3651434E+03 (-0.3522414E+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 = 1108.32435126
-Hartree energ DENC = -2901.52027786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39721486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00219172
eigenvalues EBANDS = -635.92895410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.99934387 eV
energy without entropy = 3.99715215 energy(sigma->0) = 3.99861330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9821591E+02 (-0.9782010E+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 = 1108.32435126
-Hartree energ DENC = -2901.52027786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39721486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01206651
eigenvalues EBANDS = -734.15473577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.21656302 eV
energy without entropy = -94.22862952 energy(sigma->0) = -94.22058518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4823822E+01 (-0.4809833E+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 = 1108.32435126
-Hartree energ DENC = -2901.52027786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39721486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160560
eigenvalues EBANDS = -738.97809705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.04038519 eV
energy without entropy = -99.05199079 energy(sigma->0) = -99.04425372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1016447E+00 (-0.1015956E+00)
number of electron 50.0000038 magnetization
augmentation part 2.6680312 magnetization
Broyden mixing:
rms(total) = 0.22056E+01 rms(broyden)= 0.22045E+01
rms(prec ) = 0.27125E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -2901.52027786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39721486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160425
eigenvalues EBANDS = -739.07974040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.14202990 eV
energy without entropy = -99.15363415 energy(sigma->0) = -99.14589799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8477019E+01 (-0.2932147E+01)
number of electron 50.0000033 magnetization
augmentation part 2.1184578 magnetization
Broyden mixing:
rms(total) = 0.11401E+01 rms(broyden)= 0.11397E+01
rms(prec ) = 0.12793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3002.00780966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97932038
PAW double counting = 3076.72946456 -3015.09266509
entropy T*S EENTRO = 0.02424486
eigenvalues EBANDS = -635.25706883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66501134 eV
energy without entropy = -90.68925619 energy(sigma->0) = -90.67309295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8742974E+00 (-0.1796665E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0294857 magnetization
Broyden mixing:
rms(total) = 0.47185E+00 rms(broyden)= 0.47178E+00
rms(prec ) = 0.58116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.1342 1.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3028.60092742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08816799
PAW double counting = 4662.88852751 -4601.37133355
entropy T*S EENTRO = 0.02563441
eigenvalues EBANDS = -609.78028536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79071397 eV
energy without entropy = -89.81634838 energy(sigma->0) = -89.79925877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3900716E+00 (-0.5894498E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0508649 magnetization
Broyden mixing:
rms(total) = 0.16231E+00 rms(broyden)= 0.16230E+00
rms(prec ) = 0.22708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
2.1644 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3043.69406027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30779359
PAW double counting = 5341.06829677 -5279.54866779
entropy T*S EENTRO = 0.02571907
eigenvalues EBANDS = -595.51922617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40064235 eV
energy without entropy = -89.42636142 energy(sigma->0) = -89.40921538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8894508E-01 (-0.1395973E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0536010 magnetization
Broyden mixing:
rms(total) = 0.44303E-01 rms(broyden)= 0.44277E-01
rms(prec ) = 0.91607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.3333 1.1249 1.1249 1.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3059.36466273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27707103
PAW double counting = 5613.22205971 -5551.75194693
entropy T*S EENTRO = 0.02523395
eigenvalues EBANDS = -580.67895476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31169727 eV
energy without entropy = -89.33693122 energy(sigma->0) = -89.32010859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) : 0.9991887E-02 (-0.3297736E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0445448 magnetization
Broyden mixing:
rms(total) = 0.29845E-01 rms(broyden)= 0.29832E-01
rms(prec ) = 0.59268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
2.3533 2.3533 0.8968 1.1178 1.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3067.21150749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59810168
PAW double counting = 5650.85906075 -5589.39986923
entropy T*S EENTRO = 0.02461255
eigenvalues EBANDS = -573.13160610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30170538 eV
energy without entropy = -89.32631794 energy(sigma->0) = -89.30990957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2180944E-02 (-0.6690314E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0478355 magnetization
Broyden mixing:
rms(total) = 0.14095E-01 rms(broyden)= 0.14078E-01
rms(prec ) = 0.35477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
2.4316 2.4316 0.9401 0.9401 1.0980 1.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3070.29839763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61819756
PAW double counting = 5604.14430957 -5542.65005462
entropy T*S EENTRO = 0.02544559
eigenvalues EBANDS = -570.10288925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30388633 eV
energy without entropy = -89.32933191 energy(sigma->0) = -89.31236819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1307533E-02 (-0.1071668E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0472172 magnetization
Broyden mixing:
rms(total) = 0.10061E-01 rms(broyden)= 0.10055E-01
rms(prec ) = 0.25477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
2.8158 2.4171 1.5020 1.1258 1.1258 0.9187 0.7979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3072.19025710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66997627
PAW double counting = 5602.64435847 -5541.14525215
entropy T*S EENTRO = 0.02490390
eigenvalues EBANDS = -568.26842571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30519386 eV
energy without entropy = -89.33009776 energy(sigma->0) = -89.31349516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4689184E-02 (-0.2391627E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0482567 magnetization
Broyden mixing:
rms(total) = 0.77965E-02 rms(broyden)= 0.77902E-02
rms(prec ) = 0.14966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
3.2507 2.5204 1.8823 1.1043 1.1043 0.8826 0.8824 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3074.35953976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69710887
PAW double counting = 5591.96794786 -5530.45749723
entropy T*S EENTRO = 0.02476383
eigenvalues EBANDS = -566.14216907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30988305 eV
energy without entropy = -89.33464688 energy(sigma->0) = -89.31813766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3208045E-02 (-0.4964396E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0478290 magnetization
Broyden mixing:
rms(total) = 0.43189E-02 rms(broyden)= 0.43170E-02
rms(prec ) = 0.89104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
4.2782 2.5294 2.1015 1.1517 1.1517 1.0032 1.0032 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3075.14766542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70209397
PAW double counting = 5591.01951845 -5529.50975280
entropy T*S EENTRO = 0.02489744
eigenvalues EBANDS = -565.36168518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31309109 eV
energy without entropy = -89.33798853 energy(sigma->0) = -89.32139024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2818329E-02 (-0.6453697E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0468007 magnetization
Broyden mixing:
rms(total) = 0.32127E-02 rms(broyden)= 0.32098E-02
rms(prec ) = 0.57359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7359
5.3069 2.6598 2.2527 1.1851 1.0678 1.0678 0.9309 0.9309 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3075.74821262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70953845
PAW double counting = 5594.47759528 -5532.96963280
entropy T*S EENTRO = 0.02482315
eigenvalues EBANDS = -564.76952334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31590942 eV
energy without entropy = -89.34073257 energy(sigma->0) = -89.32418380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.1297848E-02 (-0.1113540E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0470223 magnetization
Broyden mixing:
rms(total) = 0.20149E-02 rms(broyden)= 0.20143E-02
rms(prec ) = 0.37189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7890
5.8626 2.6492 2.4646 1.4667 1.2038 1.2038 1.0783 1.0783 0.8907 0.8907
0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3075.80452938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70522942
PAW double counting = 5594.46668168 -5532.95871813
entropy T*S EENTRO = 0.02487542
eigenvalues EBANDS = -564.71024872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31720727 eV
energy without entropy = -89.34208268 energy(sigma->0) = -89.32549907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1598482E-02 (-0.2922936E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0473681 magnetization
Broyden mixing:
rms(total) = 0.20122E-02 rms(broyden)= 0.20105E-02
rms(prec ) = 0.28458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8792
6.6910 3.1862 2.3812 2.2257 1.0294 1.0294 1.1339 1.1339 0.9976 0.9365
0.9026 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3075.86328453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70153324
PAW double counting = 5595.01593556 -5533.50781535
entropy T*S EENTRO = 0.02483835
eigenvalues EBANDS = -564.64951547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31880575 eV
energy without entropy = -89.34364410 energy(sigma->0) = -89.32708520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.3913401E-03 (-0.4016695E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0473477 magnetization
Broyden mixing:
rms(total) = 0.10610E-02 rms(broyden)= 0.10608E-02
rms(prec ) = 0.15035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9040
7.1295 3.5370 2.5554 2.1952 1.0991 1.0991 1.2728 1.1322 1.1322 0.9267
0.9267 0.8731 0.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3075.82100258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69803597
PAW double counting = 5594.53035683 -5533.02205884
entropy T*S EENTRO = 0.02485426
eigenvalues EBANDS = -564.68888519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31919709 eV
energy without entropy = -89.34405135 energy(sigma->0) = -89.32748184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1991023E-03 (-0.4722915E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0472717 magnetization
Broyden mixing:
rms(total) = 0.60713E-03 rms(broyden)= 0.60591E-03
rms(prec ) = 0.85572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
7.2174 3.8977 2.6537 2.0966 1.6799 1.1065 1.1065 1.1825 1.1825 1.0035
1.0035 0.9329 0.8864 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3075.82347446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69837059
PAW double counting = 5594.80157967 -5533.29306743
entropy T*S EENTRO = 0.02484072
eigenvalues EBANDS = -564.68714774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31939619 eV
energy without entropy = -89.34423692 energy(sigma->0) = -89.32767643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.1173290E-03 (-0.9226980E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0471921 magnetization
Broyden mixing:
rms(total) = 0.25515E-03 rms(broyden)= 0.25492E-03
rms(prec ) = 0.37963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9754
7.6816 4.3504 2.7497 2.5171 2.0095 1.1154 1.1154 1.2670 1.1544 1.1544
0.9134 0.9103 0.9103 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3075.83463194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69966521
PAW double counting = 5595.42343214 -5533.91521031
entropy T*S EENTRO = 0.02485073
eigenvalues EBANDS = -564.67712180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31951352 eV
energy without entropy = -89.34436425 energy(sigma->0) = -89.32779710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.4697999E-04 (-0.1023650E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0471591 magnetization
Broyden mixing:
rms(total) = 0.31789E-03 rms(broyden)= 0.31768E-03
rms(prec ) = 0.41171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
7.7725 4.6232 2.8225 2.4470 2.0351 1.5301 1.0576 1.0576 1.0941 1.0941
1.0358 1.0358 0.8975 0.8975 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3075.81951993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69899060
PAW double counting = 5595.08211381 -5533.57377702
entropy T*S EENTRO = 0.02485402
eigenvalues EBANDS = -564.69172443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31956050 eV
energy without entropy = -89.34441452 energy(sigma->0) = -89.32784517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8291798E-05 (-0.1624286E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0471591 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.32435126
-Hartree energ DENC = -3075.81302239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69858688
PAW double counting = 5594.91707613 -5533.40862587
entropy T*S EENTRO = 0.02485224
eigenvalues EBANDS = -564.69793824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31956879 eV
energy without entropy = -89.34442104 energy(sigma->0) = -89.32785287
--------------------------------------------------------------------------------------------------------
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 -79.5127 2 -79.1803 3 -79.9227 4 -80.4457 5 -93.1514
6 -92.8912 7 -93.4383 8 -92.7882 9 -39.7790 10 -39.7588
11 -39.3286 12 -39.2277 13 -39.9780 14 -39.9835 15 -39.1868
16 -39.2841 17 -39.3241 18 -44.3523
E-fermi : -5.3807 XC(G=0): -2.5981 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8796 2.00000
2 -24.1083 2.00000
3 -23.5815 2.00000
4 -23.0406 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.724 20.518 0.058 0.030 -0.016 -0.073 -0.038 0.020
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-0.024 0.030 0.014 -10.210 0.056 -0.019 12.607 -0.075
0.013 -0.016 -0.045 0.056 -10.305 0.060 -0.075 12.732
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total augmentation occupancy for first ion, spin component: 1
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0.159 0.149 2.283 -0.026 0.084 0.294 -0.019 0.062
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-0.018 -0.008 0.062 -0.076 0.405 0.018 -0.021 0.075
------------------------ 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 142.94850 1347.01571 -381.64197 -88.87245 -107.14566 -631.29263
Hartree 896.01576 1696.29872 483.50355 -51.64061 -75.32793 -445.85614
E(xc) -204.33610 -203.27816 -204.65831 -0.02782 -0.15497 -0.56969
Local -1628.70008 -3581.26210 -698.64747 134.55804 177.91254 1061.64640
n-local 14.05951 16.26018 14.82062 -2.20759 1.04019 2.80085
augment 8.17225 5.56668 8.34226 0.72197 0.07518 0.31436
Kinetic 762.68191 707.32458 769.01067 8.68025 3.04762 11.98999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6251866 -4.5413340 -1.7375973 1.2117955 -0.5530281 -0.9668629
in kB -2.6038372 -7.2760224 -2.7839390 1.9415113 -0.8860491 -1.5490858
external PRESSURE = -4.2212662 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
-----------------------------------------------------------------------------------------------
-.546E+02 0.197E+03 0.747E+02 0.598E+02 -.216E+03 -.844E+02 -.524E+01 0.186E+02 0.974E+01 0.214E-03 -.187E-02 -.740E-03
-.106E+03 -.434E+02 0.915E+02 0.101E+03 0.435E+02 -.921E+02 0.542E+01 -.745E+00 0.542E+00 -.103E-03 0.925E-03 -.212E-03
0.682E+02 0.704E+02 -.183E+03 -.620E+02 -.775E+02 0.198E+03 -.632E+01 0.711E+01 -.152E+02 -.503E-03 0.187E-03 -.104E-03
0.117E+03 -.103E+03 0.613E+02 -.107E+03 0.807E+02 -.834E+02 -.101E+02 0.221E+02 0.220E+02 0.171E-03 0.107E-03 -.640E-03
0.113E+03 0.151E+03 -.108E+02 -.115E+03 -.153E+03 0.101E+02 0.203E+01 0.261E+01 0.764E+00 0.662E-03 -.914E-03 -.961E-03
-.171E+03 0.611E+02 0.517E+02 0.175E+03 -.625E+02 -.517E+02 -.406E+01 0.164E+01 0.117E+00 -.400E-03 -.120E-02 -.827E-04
0.929E+02 -.790E+02 -.152E+03 -.949E+02 0.806E+02 0.154E+03 0.191E+01 -.164E+01 -.255E+01 -.152E-03 0.108E-02 -.340E-03
-.492E+02 -.149E+03 0.571E+02 0.563E+02 0.155E+03 -.604E+02 -.708E+01 -.614E+01 0.302E+01 -.324E-03 0.121E-02 -.357E-05
0.928E+01 0.420E+02 -.295E+02 -.926E+01 -.447E+02 0.316E+02 -.195E-01 0.256E+01 -.200E+01 0.345E-04 -.141E-03 -.514E-04
0.446E+02 0.180E+02 0.282E+02 -.472E+02 -.181E+02 -.304E+02 0.250E+01 0.487E-01 0.205E+01 -.231E-05 -.564E-04 -.901E-04
-.306E+02 0.196E+02 0.418E+02 0.317E+02 -.205E+02 -.445E+02 -.122E+01 0.116E+01 0.265E+01 0.547E-04 -.181E-03 -.131E-03
-.461E+02 0.899E+01 -.265E+02 0.481E+02 -.909E+01 0.287E+02 -.217E+01 0.114E+00 -.221E+01 0.106E-03 -.832E-04 0.532E-04
0.497E+02 -.111E+02 -.205E+02 -.530E+02 0.115E+02 0.211E+02 0.318E+01 -.341E+00 -.425E+00 -.625E-04 0.164E-04 0.359E-04
-.136E+02 -.249E+02 -.474E+02 0.154E+02 0.262E+02 0.497E+02 -.180E+01 -.140E+01 -.225E+01 0.193E-04 0.117E-03 0.460E-04
0.617E+01 -.443E+02 0.833E+01 -.744E+01 0.462E+02 -.811E+01 0.127E+01 -.219E+01 -.273E+00 0.783E-04 0.475E-04 -.280E-04
-.766E+01 -.200E+02 0.471E+02 0.799E+01 0.204E+02 -.502E+02 -.805E-01 -.366E+00 0.302E+01 0.281E-04 0.196E-03 0.249E-04
-.386E+02 -.287E+02 -.190E+02 0.413E+02 0.299E+02 0.210E+02 -.231E+01 -.964E+00 -.196E+01 -.115E-03 0.158E-03 -.103E-03
0.385E+02 -.992E+02 0.862E+01 -.402E+02 0.107E+03 -.939E+01 0.157E+01 -.775E+01 0.835E+00 0.208E-03 -.273E-03 -.395E-04
-----------------------------------------------------------------------------------------------
0.225E+02 -.344E+02 -.178E+02 0.000E+00 -.853E-13 0.657E-13 -.225E+02 0.345E+02 0.178E+02 -.853E-04 -.677E-03 -.337E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71018 2.28231 4.86934 -0.022687 0.035940 -0.015751
5.36366 4.87315 4.40274 -0.082158 -0.639968 -0.054130
3.19214 3.58828 6.64214 -0.056734 0.100836 0.095516
3.13447 5.92802 5.31929 -0.171598 0.145628 -0.079654
3.30292 2.23619 5.70046 0.212213 0.202721 0.042947
5.93230 3.33452 4.50095 0.079786 0.296025 0.065953
2.80120 5.16007 6.77438 -0.058455 0.013116 0.069976
5.15022 6.52067 4.30340 0.061970 0.098856 -0.297279
3.30418 1.07036 6.60824 0.001917 -0.130778 0.066379
2.15764 2.21224 4.76633 -0.132793 -0.041048 -0.139749
6.51152 2.80876 3.22786 -0.112497 0.257258 -0.009679
6.97488 3.27822 5.57394 -0.135289 0.012868 -0.026722
1.34500 5.32421 6.98523 -0.137840 -0.006313 0.185878
3.63226 5.80901 7.82422 -0.049724 -0.116086 0.086257
4.21789 7.73759 4.54697 0.001179 -0.259286 -0.052356
5.21582 6.70300 2.82238 0.253475 0.077400 -0.063034
6.23003 6.97234 5.19460 0.443510 0.240664 0.053402
2.92455 6.88623 5.24810 -0.094276 -0.287835 0.072048
-----------------------------------------------------------------------------------
total drift: -0.001451 0.033239 0.003625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3195687921 eV
energy without entropy= -89.3444210362 energy(sigma->0) = -89.32785287
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.213
2 1.230 2.980 0.004 4.214
3 1.234 2.981 0.005 4.220
4 1.251 2.944 0.010 4.205
5 0.674 0.962 0.307 1.943
6 0.666 0.942 0.303 1.911
7 0.677 0.963 0.297 1.937
8 0.671 0.922 0.219 1.812
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.151
17 0.154 0.001 0.000 0.155
18 0.147 0.006 0.000 0.154
--------------------------------------------------
tot 9.16 15.68 1.15 25.98
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 159.892
User time (sec): 159.004
System time (sec): 0.888
Elapsed time (sec): 160.449
Maximum memory used (kb): 882584.
Average memory used (kb): N/A
Minor page faults: 180820
Major page faults: 0
Voluntary context switches: 5579