./iterations/neb0_image08_iter205_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 06:03:32
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 0.227 0.493- 5 1.64 6 1.64
2 0.592 0.457 0.415- 6 1.64 8 1.64
3 0.313 0.349 0.678- 7 1.65 5 1.65
4 0.376 0.569 0.536- 8 1.65 7 1.65
5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.513 0.597 0.449- 16 1.49 17 1.50 2 1.64 4 1.65
9 0.332 0.097 0.661- 5 1.49
10 0.218 0.219 0.478- 5 1.49
11 0.664 0.230 0.328- 6 1.49
12 0.709 0.288 0.564- 6 1.49
13 0.157 0.552 0.661- 7 1.49
14 0.365 0.568 0.793- 7 1.49
15 0.312 0.904 0.474- 18 0.75
16 0.471 0.657 0.319- 8 1.49
17 0.603 0.686 0.528- 8 1.50
18 0.271 0.843 0.456- 15 0.75
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)
0.471412370 0.226668070 0.493223810
0.592208040 0.457000100 0.415144820
0.313155510 0.348597740 0.677666980
0.375935630 0.568789900 0.536271740
0.330171670 0.219444560 0.576581670
0.613207050 0.297908470 0.450617210
0.300088220 0.512629190 0.671141490
0.512551400 0.596873640 0.449044130
0.331597650 0.096772360 0.660598190
0.218491220 0.218825860 0.477592950
0.663569900 0.230437260 0.328108690
0.709298580 0.287676790 0.564066600
0.156948460 0.551955650 0.660521980
0.364935920 0.568465180 0.792958950
0.311847080 0.903577880 0.473894010
0.471232630 0.657111340 0.319241940
0.602633030 0.686406540 0.528137290
0.270801920 0.843377330 0.456245300
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)
0.47141237 0.22666807 0.49322381
0.59220804 0.45700010 0.41514482
0.31315551 0.34859774 0.67766698
0.37593563 0.56878990 0.53627174
0.33017167 0.21944456 0.57658167
0.61320705 0.29790847 0.45061721
0.30008822 0.51262919 0.67114149
0.51255140 0.59687364 0.44904413
0.33159765 0.09677236 0.66059819
0.21849122 0.21882586 0.47759295
0.66356990 0.23043726 0.32810869
0.70929858 0.28767679 0.56406660
0.15694846 0.55195565 0.66052198
0.36493592 0.56846518 0.79295895
0.31184708 0.90357788 0.47389401
0.47123263 0.65711134 0.31924194
0.60263303 0.68640654 0.52813729
0.27080192 0.84337733 0.45624530
position of ions in cartesian coordinates (Angst):
4.71412370 2.26668070 4.93223810
5.92208040 4.57000100 4.15144820
3.13155510 3.48597740 6.77666980
3.75935630 5.68789900 5.36271740
3.30171670 2.19444560 5.76581670
6.13207050 2.97908470 4.50617210
3.00088220 5.12629190 6.71141490
5.12551400 5.96873640 4.49044130
3.31597650 0.96772360 6.60598190
2.18491220 2.18825860 4.77592950
6.63569900 2.30437260 3.28108690
7.09298580 2.87676790 5.64066600
1.56948460 5.51955650 6.60521980
3.64935920 5.68465180 7.92958950
3.11847080 9.03577880 4.73894010
4.71232630 6.57111340 3.19241940
6.02633030 6.86406540 5.28137290
2.70801920 8.43377330 4.56245300
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3733123E+03 (-0.1427761E+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 = 1065.88625556
-Hartree energ DENC = -2857.99172506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01809337
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00782557
eigenvalues EBANDS = -267.33294332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.31232411 eV
energy without entropy = 373.30449854 energy(sigma->0) = 373.30971558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3698224E+03 (-0.3574327E+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 = 1065.88625556
-Hartree energ DENC = -2857.99172506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01809337
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00230681
eigenvalues EBANDS = -637.14986559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48988308 eV
energy without entropy = 3.48757627 energy(sigma->0) = 3.48911415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1001222E+03 (-0.9981320E+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 = 1065.88625556
-Hartree energ DENC = -2857.99172506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01809337
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01465130
eigenvalues EBANDS = -737.28436836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63227520 eV
energy without entropy = -96.64692650 energy(sigma->0) = -96.63715897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4598500E+01 (-0.4584905E+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 = 1065.88625556
-Hartree energ DENC = -2857.99172506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01809337
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01715340
eigenvalues EBANDS = -741.88537022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23077496 eV
energy without entropy = -101.24792836 energy(sigma->0) = -101.23649276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9023572E-01 (-0.9017830E-01)
number of electron 49.9999934 magnetization
augmentation part 2.7028521 magnetization
Broyden mixing:
rms(total) = 0.22654E+01 rms(broyden)= 0.22645E+01
rms(prec ) = 0.27694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -2857.99172506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01809337
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01683717
eigenvalues EBANDS = -741.97528971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32101068 eV
energy without entropy = -101.33784785 energy(sigma->0) = -101.32662307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8672949E+01 (-0.3105387E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1334507 magnetization
Broyden mixing:
rms(total) = 0.11848E+01 rms(broyden)= 0.11844E+01
rms(prec ) = 0.13169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
1.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -2959.98549492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.85747421
PAW double counting = 3148.57036014 -3086.96059153
entropy T*S EENTRO = 0.01929325
eigenvalues EBANDS = -636.67050909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64806118 eV
energy without entropy = -92.66735444 energy(sigma->0) = -92.65449227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8582388E+00 (-0.1728879E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0478115 magnetization
Broyden mixing:
rms(total) = 0.47870E+00 rms(broyden)= 0.47863E+00
rms(prec ) = 0.58219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1163 1.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -2986.23617011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.02863912
PAW double counting = 4847.28787535 -4785.80150972
entropy T*S EENTRO = 0.01649949
eigenvalues EBANDS = -611.60656325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78982236 eV
energy without entropy = -91.80632186 energy(sigma->0) = -91.79532219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3742349E+00 (-0.5379845E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0661066 magnetization
Broyden mixing:
rms(total) = 0.16211E+00 rms(broyden)= 0.16210E+00
rms(prec ) = 0.22067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1941 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3001.78983426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33125986
PAW double counting = 5610.15964902 -5548.68444443
entropy T*S EENTRO = 0.01447406
eigenvalues EBANDS = -596.96809845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41558743 eV
energy without entropy = -91.43006149 energy(sigma->0) = -91.42041212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8047705E-01 (-0.1321983E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0686838 magnetization
Broyden mixing:
rms(total) = 0.41894E-01 rms(broyden)= 0.41874E-01
rms(prec ) = 0.84163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
2.4392 1.0985 1.0985 1.6871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3017.42150530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33135493
PAW double counting = 5906.27601066 -5844.85271617
entropy T*S EENTRO = 0.01432012
eigenvalues EBANDS = -582.20398138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33511038 eV
energy without entropy = -91.34943050 energy(sigma->0) = -91.33988375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7873086E-02 (-0.4530428E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0578370 magnetization
Broyden mixing:
rms(total) = 0.30359E-01 rms(broyden)= 0.30347E-01
rms(prec ) = 0.52594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
2.5086 2.5086 0.9566 1.1719 1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3027.29122315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72223803
PAW double counting = 5918.53185156 -5857.12411214
entropy T*S EENTRO = 0.01471408
eigenvalues EBANDS = -572.70211243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32723729 eV
energy without entropy = -91.34195137 energy(sigma->0) = -91.33214199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4922597E-02 (-0.1444930E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0658244 magnetization
Broyden mixing:
rms(total) = 0.15386E-01 rms(broyden)= 0.15377E-01
rms(prec ) = 0.29855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6671
2.8149 1.9650 1.9650 0.9456 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3028.35308396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61896838
PAW double counting = 5835.30147602 -5773.84431296
entropy T*S EENTRO = 0.01469021
eigenvalues EBANDS = -571.59130433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33215989 eV
energy without entropy = -91.34685010 energy(sigma->0) = -91.33705663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2748939E-02 (-0.2779070E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0656159 magnetization
Broyden mixing:
rms(total) = 0.10677E-01 rms(broyden)= 0.10676E-01
rms(prec ) = 0.18828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7934
3.6497 2.4771 2.1509 1.1625 1.1625 0.9382 1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3031.30624693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72580114
PAW double counting = 5857.79755237 -5796.34061085
entropy T*S EENTRO = 0.01468430
eigenvalues EBANDS = -568.74749561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33490883 eV
energy without entropy = -91.34959313 energy(sigma->0) = -91.33980359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3578852E-02 (-0.2206903E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0623446 magnetization
Broyden mixing:
rms(total) = 0.49694E-02 rms(broyden)= 0.49642E-02
rms(prec ) = 0.91251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
4.0391 2.3536 2.3536 1.4073 0.9541 1.1003 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3033.12719916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75295509
PAW double counting = 5860.59817543 -5799.14389728
entropy T*S EENTRO = 0.01475099
eigenvalues EBANDS = -566.95467951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33848768 eV
energy without entropy = -91.35323867 energy(sigma->0) = -91.34340468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3441706E-02 (-0.9829055E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0641095 magnetization
Broyden mixing:
rms(total) = 0.36570E-02 rms(broyden)= 0.36542E-02
rms(prec ) = 0.58134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9369
5.5943 2.6880 2.3370 1.6735 0.9220 1.0794 1.0794 1.0293 1.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3033.34237700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73719732
PAW double counting = 5859.20858459 -5797.75140377
entropy T*S EENTRO = 0.01479713
eigenvalues EBANDS = -566.73013442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34192939 eV
energy without entropy = -91.35672652 energy(sigma->0) = -91.34686176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1045441E-02 (-0.2372523E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0631354 magnetization
Broyden mixing:
rms(total) = 0.26684E-02 rms(broyden)= 0.26675E-02
rms(prec ) = 0.40804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8708
5.8198 2.7202 2.1979 1.9140 1.1370 1.1370 0.9473 0.9473 0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3033.63678809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74686113
PAW double counting = 5863.31887683 -5801.86512911
entropy T*S EENTRO = 0.01479822
eigenvalues EBANDS = -566.44300055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34297483 eV
energy without entropy = -91.35777304 energy(sigma->0) = -91.34790757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.8308973E-03 (-0.1597372E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0633813 magnetization
Broyden mixing:
rms(total) = 0.10225E-02 rms(broyden)= 0.10202E-02
rms(prec ) = 0.21334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
6.7809 3.1721 2.5373 1.9756 1.2636 1.1660 1.1660 0.9477 0.9477 1.0045
1.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3033.56192674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73906487
PAW double counting = 5859.67239985 -5798.21674686
entropy T*S EENTRO = 0.01477049
eigenvalues EBANDS = -566.51277409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34380572 eV
energy without entropy = -91.35857621 energy(sigma->0) = -91.34872922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.7725644E-03 (-0.7815298E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0633603 magnetization
Broyden mixing:
rms(total) = 0.14180E-02 rms(broyden)= 0.14178E-02
rms(prec ) = 0.18629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9874
6.9617 3.4659 2.5622 2.1141 1.7432 0.9658 0.9658 1.1423 1.1423 0.9391
0.9391 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3033.57361689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73873632
PAW double counting = 5860.03662710 -5798.58117816
entropy T*S EENTRO = 0.01476849
eigenvalues EBANDS = -566.50132189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34457829 eV
energy without entropy = -91.35934677 energy(sigma->0) = -91.34950112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2140240E-03 (-0.1863100E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0634047 magnetization
Broyden mixing:
rms(total) = 0.83099E-03 rms(broyden)= 0.83088E-03
rms(prec ) = 0.10814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1110
7.4542 4.3085 2.6316 2.6316 1.8284 1.0526 1.0526 1.1677 1.1677 1.2746
0.9828 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3033.53592041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73679196
PAW double counting = 5858.79560237 -5797.33975888
entropy T*S EENTRO = 0.01477712
eigenvalues EBANDS = -566.53769123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34479231 eV
energy without entropy = -91.35956943 energy(sigma->0) = -91.34971802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1281638E-03 (-0.4270074E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0632193 magnetization
Broyden mixing:
rms(total) = 0.75278E-03 rms(broyden)= 0.75189E-03
rms(prec ) = 0.96279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0338
7.5130 4.3795 2.5765 2.5765 1.7502 1.5615 1.0783 1.0783 1.1598 1.1598
0.9774 0.9774 0.9408 0.7434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3033.53071906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73703066
PAW double counting = 5859.13275137 -5797.67729150
entropy T*S EENTRO = 0.01478894
eigenvalues EBANDS = -566.54288764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34492048 eV
energy without entropy = -91.35970942 energy(sigma->0) = -91.34985012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1143674E-04 (-0.4698392E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0632501 magnetization
Broyden mixing:
rms(total) = 0.33004E-03 rms(broyden)= 0.32999E-03
rms(prec ) = 0.41587E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9954
7.7080 4.5288 2.5973 2.5973 1.8316 1.1331 1.1331 1.4432 1.1391 1.1391
0.9889 0.9889 0.9290 0.9290 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3033.53517294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73729457
PAW double counting = 5859.30678120 -5797.85130882
entropy T*S EENTRO = 0.01477997
eigenvalues EBANDS = -566.53871265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34493191 eV
energy without entropy = -91.35971188 energy(sigma->0) = -91.34985857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.9251393E-05 (-0.6037617E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0632501 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.88625556
-Hartree energ DENC = -3033.53815913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73747750
PAW double counting = 5859.31013555 -5797.85470237
entropy T*S EENTRO = 0.01477796
eigenvalues EBANDS = -566.53587743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34494116 eV
energy without entropy = -91.35971913 energy(sigma->0) = -91.34986715
--------------------------------------------------------------------------------------------------------
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 -79.7180 2 -79.6947 3 -79.7086 4 -79.7356 5 -93.1635
6 -93.1540 7 -93.1853 8 -93.1705 9 -39.7019 10 -39.6474
11 -39.6757 12 -39.6379 13 -39.7176 14 -39.7269 15 -40.4577
16 -39.6504 17 -39.6512 18 -40.4565
E-fermi : -5.7006 XC(G=0): -2.6026 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3084 2.00000
2 -23.7903 2.00000
3 -23.7682 2.00000
4 -23.2355 2.00000
5 -14.3013 2.00000
6 -13.1484 2.00000
7 -12.9989 2.00000
8 -11.0879 2.00000
9 -10.2552 2.00000
10 -9.5940 2.00000
11 -9.3445 2.00000
12 -9.1907 2.00000
13 -9.1533 2.00000
14 -9.0706 2.00000
15 -8.7606 2.00000
16 -8.5885 2.00000
17 -8.1512 2.00000
18 -7.6356 2.00000
19 -7.5536 2.00000
20 -7.2223 2.00000
21 -7.0260 2.00000
22 -6.8676 2.00000
23 -6.1813 2.00353
24 -6.1558 2.00593
25 -5.8636 1.98768
26 0.1669 0.00000
27 0.4034 0.00000
28 0.5226 0.00000
29 0.5570 0.00000
30 0.7131 0.00000
31 1.3009 0.00000
32 1.3825 0.00000
33 1.4935 0.00000
34 1.6161 0.00000
35 1.6612 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3089 2.00000
2 -23.7908 2.00000
3 -23.7686 2.00000
4 -23.2360 2.00000
5 -14.3015 2.00000
6 -13.1489 2.00000
7 -12.9991 2.00000
8 -11.0884 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
13.687 -16.771 -0.031 -0.020 -0.000 0.039 0.025 0.000
-16.771 20.579 0.039 0.026 0.000 -0.049 -0.032 -0.000
-0.031 0.039 -10.246 0.011 -0.037 12.657 -0.015 0.050
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 247.86901 1164.79234 -346.77714 -22.58346 -42.49913 -723.49980
Hartree 917.49137 1628.67302 487.37355 -24.63946 -33.19836 -470.46140
E(xc) -204.37985 -203.91045 -204.77895 0.10522 0.00268 -0.60341
Local -1740.87580 -3352.00078 -732.03590 50.97164 75.86483 1170.84842
n-local 14.32856 13.95268 15.22721 -0.78251 0.20788 0.86354
augment 7.57472 7.04657 8.01658 -0.00345 -0.01215 0.76964
Kinetic 746.90076 730.94739 761.82311 -3.13889 -0.48003 22.04846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5581693 -2.9661786 -3.6184738 -0.0709188 -0.1142784 -0.0345514
in kB -5.7008182 -4.7523442 -5.7974367 -0.1136245 -0.1830943 -0.0553575
external PRESSURE = -5.4168664 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.175E+03 0.634E+02 0.294E+02 -.188E+03 -.716E+02 0.996E-01 0.126E+02 0.820E+01 -.213E-04 -.375E-03 0.876E-04
-.161E+03 -.530E+02 0.133E+03 0.173E+03 0.568E+02 -.147E+03 -.113E+02 -.370E+01 0.139E+02 -.222E-03 0.293E-04 -.955E-04
0.957E+02 0.630E+02 -.193E+03 -.962E+02 -.699E+02 0.213E+03 0.484E+00 0.696E+01 -.206E+02 0.163E-03 -.178E-03 0.103E-03
0.908E+02 -.146E+03 0.286E+02 -.103E+03 0.152E+03 -.381E+02 0.122E+02 -.566E+01 0.945E+01 0.195E-04 0.398E-03 -.297E-05
0.112E+03 0.141E+03 -.858E+01 -.115E+03 -.144E+03 0.825E+01 0.252E+01 0.238E+01 0.318E+00 -.356E-03 -.274E-03 0.280E-03
-.161E+03 0.902E+02 0.368E+02 0.165E+03 -.916E+02 -.367E+02 -.329E+01 0.144E+01 -.412E-01 0.253E-03 0.431E-03 -.219E-03
0.101E+03 -.989E+02 -.132E+03 -.102E+03 0.101E+03 0.135E+03 0.144E+01 -.176E+01 -.222E+01 0.343E-03 0.530E-03 -.363E-03
-.641E+02 -.158E+03 0.668E+02 0.651E+02 0.161E+03 -.677E+02 -.100E+01 -.306E+01 0.937E+00 -.526E-03 -.197E-03 0.317E-03
0.909E+01 0.419E+02 -.286E+02 -.908E+01 -.445E+02 0.305E+02 -.346E-01 0.264E+01 -.181E+01 -.194E-04 -.103E-03 0.239E-04
0.440E+02 0.151E+02 0.291E+02 -.463E+02 -.151E+02 -.312E+02 0.235E+01 0.178E-01 0.209E+01 -.145E-04 -.312E-04 0.290E-04
-.279E+02 0.264E+02 0.399E+02 0.290E+02 -.279E+02 -.426E+02 -.108E+01 0.145E+01 0.265E+01 0.251E-04 -.630E-04 -.105E-03
-.434E+02 0.125E+02 -.295E+02 0.455E+02 -.127E+02 0.319E+02 -.204E+01 0.210E+00 -.240E+01 0.723E-05 0.272E-04 0.601E-04
0.494E+02 -.194E+02 -.975E+01 -.524E+02 0.202E+02 0.953E+01 0.306E+01 -.846E+00 0.234E+00 0.582E-05 0.367E-04 0.864E-04
-.859E+01 -.243E+02 -.482E+02 0.996E+01 0.255E+02 0.508E+02 -.138E+01 -.119E+01 -.260E+01 0.158E-04 0.867E-04 0.345E-04
-.163E+01 -.156E+02 0.146E+01 0.443E+01 0.197E+02 -.257E+00 -.277E+01 -.405E+01 -.119E+01 0.964E-04 -.248E-05 0.537E-04
0.542E+01 -.289E+02 0.456E+02 -.627E+01 0.302E+02 -.483E+02 0.888E+00 -.128E+01 0.278E+01 0.159E-04 0.603E-04 -.168E-04
-.342E+02 -.372E+02 -.168E+02 0.360E+02 0.390E+02 0.184E+02 -.188E+01 -.187E+01 -.165E+01 -.123E-03 0.253E-04 0.770E-05
0.238E+02 0.707E+01 0.122E+02 -.266E+02 -.112E+02 -.134E+02 0.278E+01 0.407E+01 0.119E+01 0.111E-03 0.343E-06 0.498E-04
-----------------------------------------------------------------------------------------------
-.985E+00 -.834E+01 -.918E+01 -.497E-13 0.888E-13 0.746E-13 0.980E+00 0.836E+01 0.918E+01 -.227E-03 0.400E-03 0.330E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71412 2.26668 4.93224 0.048469 0.016651 -0.011457
5.92208 4.57000 4.15145 -0.087578 0.040215 0.066129
3.13156 3.48598 6.77667 -0.000862 -0.014072 -0.005586
3.75936 5.68790 5.36272 0.006329 0.006782 0.016201
3.30172 2.19445 5.76582 0.003161 0.015280 -0.011191
6.13207 2.97908 4.50617 -0.041329 0.002184 0.001701
3.00088 5.12629 6.71141 0.068633 0.041338 -0.121480
5.12551 5.96874 4.49044 0.005272 0.026304 -0.011322
3.31598 0.96772 6.60598 -0.015049 0.038337 -0.007603
2.18491 2.18826 4.77593 0.039145 -0.022274 0.039225
6.63570 2.30437 3.28109 -0.013584 0.002226 0.038603
7.09299 2.87677 5.64067 -0.004112 -0.036278 -0.004893
1.56948 5.51956 6.60522 0.026012 -0.025979 0.018601
3.64936 5.68465 7.92959 -0.020809 -0.024661 -0.004138
3.11847 9.03578 4.73894 0.024339 0.042052 0.008247
4.71233 6.57111 3.19242 0.036458 0.004182 0.091097
6.02633 6.86407 5.28137 -0.045724 -0.072513 -0.084397
2.70802 8.43377 4.56245 -0.028773 -0.039774 -0.017737
-----------------------------------------------------------------------------------
total drift: -0.005050 0.018122 0.005671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3449411637 eV
energy without entropy= -91.3597191254 energy(sigma->0) = -91.34986715
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.217
2 1.235 2.974 0.005 4.214
3 1.238 2.967 0.005 4.210
4 1.234 2.976 0.005 4.215
5 0.672 0.953 0.304 1.929
6 0.671 0.953 0.307 1.930
7 0.673 0.954 0.303 1.930
8 0.671 0.949 0.304 1.925
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.24 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 154.584
User time (sec): 153.844
System time (sec): 0.740
Elapsed time (sec): 154.713
Maximum memory used (kb): 893740.
Average memory used (kb): N/A
Minor page faults: 157711
Major page faults: 0
Voluntary context switches: 1963