iterations/neb0_image02_iter161_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 03:59:55
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 0.464 0.251 0.489- 6 1.64 5 1.64
2 0.529 0.484 0.371- 6 1.64 8 1.65
3 0.320 0.363 0.689- 5 1.64 7 1.65
4 0.268 0.617 0.601- 18 0.98 7 1.64
5 0.328 0.240 0.581- 10 1.48 9 1.49 1 1.64 3 1.64
6 0.586 0.342 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.253 0.509 0.724- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.549 0.648 0.364- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.336 0.112 0.656- 5 1.49
10 0.211 0.243 0.490- 5 1.48
11 0.649 0.267 0.319- 6 1.48
12 0.685 0.371 0.539- 6 1.49
13 0.107 0.492 0.741- 7 1.48
14 0.320 0.557 0.848- 7 1.49
15 0.420 0.710 0.324- 8 1.48
16 0.656 0.683 0.266- 8 1.50
17 0.589 0.701 0.498- 8 1.50
18 0.341 0.682 0.601- 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)
0.464161650 0.250886630 0.489094410
0.529145910 0.484243490 0.370716910
0.319670480 0.362992800 0.688522060
0.267828820 0.617270610 0.601252020
0.328476650 0.239523520 0.580670190
0.586315640 0.342396660 0.430382150
0.252895510 0.509274530 0.724378810
0.548664970 0.647730980 0.363800410
0.336071290 0.111797110 0.656056030
0.211051680 0.242665370 0.490050170
0.649310990 0.266544190 0.319479020
0.684640010 0.371452470 0.538797920
0.106559410 0.491870610 0.741126160
0.320141860 0.557498890 0.848355250
0.420036260 0.709914970 0.323827940
0.655789580 0.682762010 0.265528540
0.588617220 0.701344330 0.497928470
0.340708160 0.682348770 0.601091680
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)
0.46416165 0.25088663 0.48909441
0.52914591 0.48424349 0.37071691
0.31967048 0.36299280 0.68852206
0.26782882 0.61727061 0.60125202
0.32847665 0.23952352 0.58067019
0.58631564 0.34239666 0.43038215
0.25289551 0.50927453 0.72437881
0.54866497 0.64773098 0.36380041
0.33607129 0.11179711 0.65605603
0.21105168 0.24266537 0.49005017
0.64931099 0.26654419 0.31947902
0.68464001 0.37145247 0.53879792
0.10655941 0.49187061 0.74112616
0.32014186 0.55749889 0.84835525
0.42003626 0.70991497 0.32382794
0.65578958 0.68276201 0.26552854
0.58861722 0.70134433 0.49792847
0.34070816 0.68234877 0.60109168
position of ions in cartesian coordinates (Angst):
4.64161650 2.50886630 4.89094410
5.29145910 4.84243490 3.70716910
3.19670480 3.62992800 6.88522060
2.67828820 6.17270610 6.01252020
3.28476650 2.39523520 5.80670190
5.86315640 3.42396660 4.30382150
2.52895510 5.09274530 7.24378810
5.48664970 6.47730980 3.63800410
3.36071290 1.11797110 6.56056030
2.11051680 2.42665370 4.90050170
6.49310990 2.66544190 3.19479020
6.84640010 3.71452470 5.38797920
1.06559410 4.91870610 7.41126160
3.20141860 5.57498890 8.48355250
4.20036260 7.09914970 3.23827940
6.55789580 6.82762010 2.65528540
5.88617220 7.01344330 4.97928470
3.40708160 6.82348770 6.01091680
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
Maximum index for augmentation-charges 4065 (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) : 0.3671424E+03 (-0.1429645E+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 = 865.80703342
-Hartree energ DENC = -2660.13747480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85160024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00065358
eigenvalues EBANDS = -271.10418186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.14244857 eV
energy without entropy = 367.14179499 energy(sigma->0) = 367.14223071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3645499E+03 (-0.3523056E+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 = 865.80703342
-Hartree energ DENC = -2660.13747480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85160024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01022379
eigenvalues EBANDS = -635.66362778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.59257287 eV
energy without entropy = 2.58234908 energy(sigma->0) = 2.58916494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9831827E+02 (-0.9797542E+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 = 865.80703342
-Hartree energ DENC = -2660.13747480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85160024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02110869
eigenvalues EBANDS = -733.99278576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.72570022 eV
energy without entropy = -95.74680891 energy(sigma->0) = -95.73273645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4500798E+01 (-0.4490078E+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 = 865.80703342
-Hartree energ DENC = -2660.13747480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85160024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02692203
eigenvalues EBANDS = -738.49939760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22649871 eV
energy without entropy = -100.25342074 energy(sigma->0) = -100.23547272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8848235E-01 (-0.8845270E-01)
number of electron 50.0000168 magnetization
augmentation part 2.6704279 magnetization
Broyden mixing:
rms(total) = 0.22250E+01 rms(broyden)= 0.22240E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2660.13747480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85160024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02652430
eigenvalues EBANDS = -738.58748222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31498107 eV
energy without entropy = -100.34150537 energy(sigma->0) = -100.32382250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8633664E+01 (-0.3093884E+01)
number of electron 50.0000148 magnetization
augmentation part 2.1079667 magnetization
Broyden mixing:
rms(total) = 0.11725E+01 rms(broyden)= 0.11721E+01
rms(prec ) = 0.13058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2763.19748310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61892288
PAW double counting = 3110.23054080 -3048.64715163
entropy T*S EENTRO = 0.02355121
eigenvalues EBANDS = -632.15188140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68131661 eV
energy without entropy = -91.70486783 energy(sigma->0) = -91.68916702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8227632E+00 (-0.1833155E+00)
number of electron 50.0000145 magnetization
augmentation part 2.0205457 magnetization
Broyden mixing:
rms(total) = 0.48456E+00 rms(broyden)= 0.48449E+00
rms(prec ) = 0.59103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
1.1410 1.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2789.43318749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71371294
PAW double counting = 4746.19622941 -4684.72416727
entropy T*S EENTRO = 0.02247296
eigenvalues EBANDS = -607.07579862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85855345 eV
energy without entropy = -90.88102641 energy(sigma->0) = -90.86604444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3818953E+00 (-0.5634842E-01)
number of electron 50.0000145 magnetization
augmentation part 2.0443672 magnetization
Broyden mixing:
rms(total) = 0.16855E+00 rms(broyden)= 0.16854E+00
rms(prec ) = 0.22948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2025 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2804.31426178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94738428
PAW double counting = 5461.11233750 -5399.64124003
entropy T*S EENTRO = 0.02205004
eigenvalues EBANDS = -593.04511277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47665814 eV
energy without entropy = -90.49870818 energy(sigma->0) = -90.48400816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8586399E-01 (-0.1359887E-01)
number of electron 50.0000145 magnetization
augmentation part 2.0476726 magnetization
Broyden mixing:
rms(total) = 0.43182E-01 rms(broyden)= 0.43159E-01
rms(prec ) = 0.85702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
2.3831 1.1069 1.1069 1.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2820.34938496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98239923
PAW double counting = 5774.48380710 -5713.06936705
entropy T*S EENTRO = 0.02183653
eigenvalues EBANDS = -577.90226962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39079415 eV
energy without entropy = -90.41263069 energy(sigma->0) = -90.39807300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5549957E-02 (-0.4936484E-02)
number of electron 50.0000144 magnetization
augmentation part 2.0366699 magnetization
Broyden mixing:
rms(total) = 0.33080E-01 rms(broyden)= 0.33065E-01
rms(prec ) = 0.55224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
2.2327 2.2327 0.9034 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2829.16698269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35601254
PAW double counting = 5813.37165653 -5751.97204016
entropy T*S EENTRO = 0.02149290
eigenvalues EBANDS = -569.43756793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38524420 eV
energy without entropy = -90.40673710 energy(sigma->0) = -90.39240850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3303634E-02 (-0.6981825E-03)
number of electron 50.0000144 magnetization
augmentation part 2.0388625 magnetization
Broyden mixing:
rms(total) = 0.13750E-01 rms(broyden)= 0.13748E-01
rms(prec ) = 0.33124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.6621 2.0062 1.0735 1.0735 1.2089 1.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2829.84089390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29541226
PAW double counting = 5761.61143930 -5700.17974180
entropy T*S EENTRO = 0.02158600
eigenvalues EBANDS = -568.73853432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38854783 eV
energy without entropy = -90.41013383 energy(sigma->0) = -90.39574316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3247117E-02 (-0.7692644E-03)
number of electron 50.0000145 magnetization
augmentation part 2.0435060 magnetization
Broyden mixing:
rms(total) = 0.13676E-01 rms(broyden)= 0.13665E-01
rms(prec ) = 0.24315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.6438 2.6438 0.9713 1.1416 1.1416 1.0507 1.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2832.29346497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36412768
PAW double counting = 5757.93424819 -5696.48780162
entropy T*S EENTRO = 0.02144317
eigenvalues EBANDS = -566.37253202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39179495 eV
energy without entropy = -90.41323812 energy(sigma->0) = -90.39894267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2731494E-02 (-0.2020561E-03)
number of electron 50.0000145 magnetization
augmentation part 2.0417318 magnetization
Broyden mixing:
rms(total) = 0.83357E-02 rms(broyden)= 0.83335E-02
rms(prec ) = 0.15401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6444
3.3989 2.5607 2.0105 0.9203 1.0774 1.0774 1.0551 1.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2833.32280400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35635426
PAW double counting = 5738.82355284 -5677.37478025
entropy T*S EENTRO = 0.02137362
eigenvalues EBANDS = -565.34040753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39452644 eV
energy without entropy = -90.41590006 energy(sigma->0) = -90.40165098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2984560E-02 (-0.1279500E-03)
number of electron 50.0000144 magnetization
augmentation part 2.0404463 magnetization
Broyden mixing:
rms(total) = 0.66330E-02 rms(broyden)= 0.66307E-02
rms(prec ) = 0.10076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6925
4.2525 2.4275 2.4275 1.1441 1.1441 1.0501 0.8930 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2834.81104536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39700029
PAW double counting = 5750.22030954 -5688.77215384
entropy T*S EENTRO = 0.02128298
eigenvalues EBANDS = -563.89508924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39751100 eV
energy without entropy = -90.41879398 energy(sigma->0) = -90.40460533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2148028E-02 (-0.4071465E-04)
number of electron 50.0000144 magnetization
augmentation part 2.0395321 magnetization
Broyden mixing:
rms(total) = 0.47948E-02 rms(broyden)= 0.47938E-02
rms(prec ) = 0.70279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
5.2292 2.6703 2.3799 1.5277 1.0371 1.0371 1.0729 1.0729 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2835.36020427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41156178
PAW double counting = 5754.38669482 -5692.94107948
entropy T*S EENTRO = 0.02125483
eigenvalues EBANDS = -563.36007133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39965903 eV
energy without entropy = -90.42091386 energy(sigma->0) = -90.40674397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1424922E-02 (-0.7931218E-04)
number of electron 50.0000144 magnetization
augmentation part 2.0416166 magnetization
Broyden mixing:
rms(total) = 0.35074E-02 rms(broyden)= 0.35028E-02
rms(prec ) = 0.48779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
5.8559 2.8571 2.6400 1.7632 1.0083 1.0083 1.1392 1.1392 1.1324 0.9298
0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2835.24543464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39315766
PAW double counting = 5747.90716047 -5686.45666875
entropy T*S EENTRO = 0.02126562
eigenvalues EBANDS = -563.46274894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40108395 eV
energy without entropy = -90.42234957 energy(sigma->0) = -90.40817249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7905033E-03 (-0.1502940E-04)
number of electron 50.0000144 magnetization
augmentation part 2.0414344 magnetization
Broyden mixing:
rms(total) = 0.20332E-02 rms(broyden)= 0.20329E-02
rms(prec ) = 0.25776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
6.3552 2.9761 2.3263 2.3263 1.0295 1.0295 1.1261 1.1261 1.1119 1.1119
0.9535 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2835.32528771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39404266
PAW double counting = 5750.62775108 -5689.17827931
entropy T*S EENTRO = 0.02126926
eigenvalues EBANDS = -563.38355506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40187446 eV
energy without entropy = -90.42314371 energy(sigma->0) = -90.40896421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2560428E-03 (-0.7702629E-05)
number of electron 50.0000144 magnetization
augmentation part 2.0411710 magnetization
Broyden mixing:
rms(total) = 0.70953E-03 rms(broyden)= 0.70797E-03
rms(prec ) = 0.10428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
6.9565 3.4243 2.3844 2.3844 1.0354 1.0354 1.4471 1.2180 1.2180 1.0906
1.0906 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2835.28131726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39125688
PAW double counting = 5751.12058871 -5689.67108346
entropy T*S EENTRO = 0.02124946
eigenvalues EBANDS = -563.42500943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40213050 eV
energy without entropy = -90.42337996 energy(sigma->0) = -90.40921365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1486802E-03 (-0.1732873E-05)
number of electron 50.0000144 magnetization
augmentation part 2.0409904 magnetization
Broyden mixing:
rms(total) = 0.39718E-03 rms(broyden)= 0.39676E-03
rms(prec ) = 0.58445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.3100 3.9763 2.6300 2.2664 1.6324 1.0434 1.0434 1.1967 1.1967 1.1081
1.1081 0.9565 0.8728 0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2835.29757964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39234704
PAW double counting = 5752.29908731 -5690.84981440
entropy T*S EENTRO = 0.02123117
eigenvalues EBANDS = -563.40973528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40227918 eV
energy without entropy = -90.42351035 energy(sigma->0) = -90.40935624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4174111E-04 (-0.4587336E-06)
number of electron 50.0000144 magnetization
augmentation part 2.0409792 magnetization
Broyden mixing:
rms(total) = 0.31065E-03 rms(broyden)= 0.31064E-03
rms(prec ) = 0.42166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9809
7.5380 4.2670 2.3415 2.3415 1.9163 1.0401 1.0401 1.5137 1.3557 1.3557
1.1501 1.1501 0.9138 0.8949 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2835.28880383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39196533
PAW double counting = 5752.17233641 -5690.72294313
entropy T*S EENTRO = 0.02124015
eigenvalues EBANDS = -563.41830048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40232092 eV
energy without entropy = -90.42356107 energy(sigma->0) = -90.40940097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4584649E-04 (-0.7869788E-06)
number of electron 50.0000144 magnetization
augmentation part 2.0410187 magnetization
Broyden mixing:
rms(total) = 0.26677E-03 rms(broyden)= 0.26663E-03
rms(prec ) = 0.34900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
7.7556 4.5389 2.7082 2.5911 2.2157 1.5659 1.0475 1.0475 1.1501 1.1501
1.0991 1.0991 0.9593 0.9593 0.8693 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2835.27452740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39153866
PAW double counting = 5751.38712816 -5689.93769720
entropy T*S EENTRO = 0.02125435
eigenvalues EBANDS = -563.43224796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40236677 eV
energy without entropy = -90.42362112 energy(sigma->0) = -90.40945155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5260087E-05 (-0.1681900E-06)
number of electron 50.0000144 magnetization
augmentation part 2.0410187 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.80703342
-Hartree energ DENC = -2835.27895401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39183580
PAW double counting = 5751.47818865 -5690.02877845
entropy T*S EENTRO = 0.02124374
eigenvalues EBANDS = -563.42809238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40237203 eV
energy without entropy = -90.42361577 energy(sigma->0) = -90.40945327
--------------------------------------------------------------------------------------------------------
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 -79.7109 2 -79.6863 3 -79.6237 4 -79.6768 5 -93.1062
6 -93.0982 7 -92.9459 8 -92.8277 9 -39.6981 10 -39.6646
11 -39.6170 12 -39.6278 13 -39.5019 14 -39.6234 15 -39.8154
16 -39.7440 17 -39.8218 18 -43.9361
E-fermi : -5.7966 XC(G=0): -2.6628 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2176 2.00000
2 -24.0231 2.00000
3 -23.6638 2.00000
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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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-16.767 20.574 0.050 0.020 -0.007 -0.063 -0.025 0.009
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-0.016 0.020 0.022 -10.263 0.067 -0.030 12.679 -0.090
0.006 -0.007 -0.044 0.067 -10.338 0.059 -0.090 12.780
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0.020 -0.025 -0.030 12.679 -0.090 0.040 -15.584 0.120
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total augmentation occupancy for first ion, spin component: 1
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-0.008 -0.003 0.060 -0.092 0.399 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.41330 944.91069 -47.69244 -14.27669 -137.29018 -595.27098
Hartree 723.98114 1366.88325 744.41342 -43.10948 -80.60458 -430.42355
E(xc) -204.25888 -203.48948 -204.41693 0.17426 -0.11981 -0.29094
Local -1273.78623 -2862.92594 -1290.51017 69.59074 211.98948 1013.96635
n-local 17.04402 16.92387 16.05430 0.32949 -0.54661 -0.22787
augment 7.29345 6.29558 8.12878 -0.78159 0.30428 0.40118
Kinetic 750.68669 720.83287 763.76782 -12.12100 6.01315 11.72076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9200492 -3.0360942 -2.7221610 -0.1942726 -0.2542645 -0.1250579
in kB -4.6784366 -4.8643612 -4.3613846 -0.3112592 -0.4073768 -0.2003649
external PRESSURE = -4.6347275 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
-----------------------------------------------------------------------------------------------
-.426E+02 0.171E+03 0.515E+02 0.449E+02 -.188E+03 -.579E+02 -.230E+01 0.160E+02 0.642E+01 0.147E-03 -.361E-03 0.246E-03
-.182E+02 -.404E+02 0.128E+03 0.308E+01 0.358E+02 -.139E+03 0.151E+02 0.466E+01 0.106E+02 0.240E-03 0.176E-03 -.254E-03
0.173E+02 0.635E+02 -.157E+03 -.621E+01 -.675E+02 0.172E+03 -.110E+02 0.391E+01 -.145E+02 0.171E-03 -.443E-03 0.505E-03
0.104E+03 -.143E+03 0.521E+02 -.132E+03 0.139E+03 -.765E+02 0.280E+02 0.502E+01 0.242E+02 -.450E-03 0.576E-03 -.333E-04
0.101E+03 0.142E+03 -.440E+01 -.104E+03 -.144E+03 0.397E+01 0.288E+01 0.234E+01 0.467E+00 -.641E-03 0.227E-04 0.912E-03
-.159E+03 0.597E+02 0.309E+02 0.163E+03 -.604E+02 -.310E+02 -.383E+01 0.784E+00 0.217E-01 0.658E-03 0.406E-03 -.211E-03
0.845E+02 -.457E+02 -.143E+03 -.866E+02 0.476E+02 0.145E+03 0.195E+01 -.202E+01 -.218E+01 0.110E-03 -.715E-04 -.233E-03
-.441E+02 -.142E+03 0.478E+02 0.445E+02 0.146E+03 -.479E+02 -.234E+00 -.337E+01 0.163E+00 -.640E-04 0.439E-05 0.660E-04
0.610E+01 0.444E+02 -.238E+02 -.593E+01 -.472E+02 0.255E+02 -.162E+00 0.274E+01 -.162E+01 -.586E-04 -.893E-04 0.702E-04
0.443E+02 0.160E+02 0.270E+02 -.469E+02 -.159E+02 -.290E+02 0.252E+01 -.688E-01 0.196E+01 -.726E-04 -.460E-04 0.725E-04
-.309E+02 0.272E+02 0.355E+02 0.323E+02 -.289E+02 -.379E+02 -.136E+01 0.164E+01 0.240E+01 0.478E-04 -.571E-04 -.216E-04
-.442E+02 -.190E+00 -.274E+02 0.462E+02 0.782E+00 0.297E+02 -.207E+01 -.596E+00 -.227E+01 0.764E-04 -.121E-04 0.444E-04
0.490E+02 -.144E+00 -.186E+02 -.522E+02 -.252E+00 0.190E+02 0.317E+01 0.352E+00 -.352E+00 -.593E-04 -.847E-05 0.139E-04
-.971E+01 -.185E+02 -.455E+02 0.111E+02 0.195E+02 0.481E+02 -.140E+01 -.996E+00 -.263E+01 0.176E-04 0.358E-04 0.509E-04
0.247E+02 -.288E+02 0.223E+02 -.275E+02 0.301E+02 -.232E+02 0.276E+01 -.132E+01 0.859E+00 0.282E-04 0.468E-04 0.238E-04
-.298E+02 -.202E+02 0.284E+02 0.320E+02 0.210E+02 -.304E+02 -.222E+01 -.728E+00 0.203E+01 -.168E-04 0.441E-04 -.200E-05
-.218E+02 -.285E+02 -.246E+02 0.227E+02 0.296E+02 0.273E+02 -.858E+00 -.110E+01 -.269E+01 -.297E-04 0.531E-04 0.183E-04
-.557E+02 -.779E+02 -.269E+01 0.614E+02 0.832E+02 0.250E+01 -.593E+01 -.551E+01 0.214E+00 -.248E-03 -.125E-03 0.214E-04
-----------------------------------------------------------------------------------------------
-.250E+02 -.217E+02 -.231E+02 0.114E-12 -.568E-13 0.790E-13 0.250E+02 0.217E+02 0.231E+02 -.143E-03 0.152E-03 0.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64162 2.50887 4.89094 -0.023653 -0.034419 0.024640
5.29146 4.84243 3.70717 0.001854 0.037292 -0.008030
3.19670 3.62993 6.88522 0.055634 -0.014253 -0.007350
2.67829 6.17271 6.01252 0.334207 0.486335 -0.190267
3.28477 2.39524 5.80670 0.061007 0.085521 0.036630
5.86316 3.42397 4.30382 0.114021 0.042353 -0.058421
2.52896 5.09275 7.24379 -0.122038 -0.166292 0.203627
5.48665 6.47731 3.63800 0.139742 -0.039707 0.001624
3.36071 1.11797 6.56056 0.009414 -0.013154 0.029464
2.11052 2.42665 4.90050 -0.103140 -0.007473 -0.058766
6.49311 2.66544 3.19479 -0.007460 -0.036195 -0.021787
6.84640 3.71452 5.38798 -0.032451 -0.004625 0.028290
1.06559 4.91871 7.41126 -0.038374 -0.043991 0.040761
3.20142 5.57499 8.48355 0.009821 0.010745 -0.041383
4.20036 7.09915 3.23828 -0.085980 0.020788 -0.052419
6.55790 6.82762 2.65529 -0.057071 -0.007807 0.026068
5.88617 7.01344 4.97928 -0.028602 -0.021359 0.020056
3.40708 6.82349 6.01092 -0.226932 -0.293758 0.027264
-----------------------------------------------------------------------------------
total drift: 0.017066 -0.003957 0.031127
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4023720260 eV
energy without entropy= -90.4236157700 energy(sigma->0) = -90.40945327
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.980 0.005 4.219
2 1.234 2.973 0.005 4.212
3 1.236 2.973 0.005 4.214
4 1.244 2.947 0.010 4.201
5 0.671 0.959 0.308 1.939
6 0.670 0.960 0.311 1.941
7 0.675 0.965 0.303 1.943
8 0.687 0.979 0.204 1.870
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
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 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.232
User time (sec): 156.020
System time (sec): 1.212
Elapsed time (sec): 157.390
Maximum memory used (kb): 890356.
Average memory used (kb): N/A
Minor page faults: 154935
Major page faults: 0
Voluntary context switches: 2812