iterations/neb0_image01_iter4_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 2024.09.29 20:38:09
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.245 0.471- 5 1.63 6 1.65
2 0.565 0.474 0.365- 6 1.64 8 1.67
3 0.331 0.379 0.657- 5 1.62 7 1.65
4 0.276 0.646 0.635- 18 0.92 7 1.66
5 0.327 0.252 0.556- 9 1.49 10 1.49 3 1.62 1 1.63
6 0.603 0.329 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.266 0.511 0.731- 14 1.47 13 1.48 3 1.65 4 1.66
8 0.526 0.635 0.370- 16 1.47 17 1.49 15 1.53 2 1.67
9 0.316 0.128 0.637- 5 1.49
10 0.214 0.266 0.461- 5 1.49
11 0.676 0.249 0.330- 6 1.48
12 0.684 0.351 0.554- 6 1.49
13 0.121 0.486 0.750- 7 1.48
14 0.341 0.530 0.856- 7 1.47
15 0.387 0.686 0.332- 8 1.53
16 0.613 0.704 0.273- 8 1.47
17 0.559 0.690 0.505- 8 1.49
18 0.339 0.710 0.617- 4 0.92
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)
0.467022840 0.245182530 0.471449390
0.564977500 0.473516730 0.365037440
0.331102300 0.378615910 0.656944770
0.275583740 0.645897470 0.634637360
0.327387080 0.252207130 0.556072790
0.603020050 0.328871230 0.431860670
0.265658550 0.511108920 0.730952980
0.526074790 0.635347600 0.370072680
0.316011340 0.127965750 0.636895000
0.213826460 0.266182850 0.460515750
0.675784960 0.249219140 0.330223970
0.684439170 0.351161750 0.554485460
0.120856200 0.486471630 0.749677380
0.341192970 0.529838950 0.855779580
0.386643310 0.686276440 0.331650300
0.612520090 0.704074360 0.273326360
0.558741370 0.690475420 0.504956260
0.339243400 0.710104140 0.616519860
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)
0.46702284 0.24518253 0.47144939
0.56497750 0.47351673 0.36503744
0.33110230 0.37861591 0.65694477
0.27558374 0.64589747 0.63463736
0.32738708 0.25220713 0.55607279
0.60302005 0.32887123 0.43186067
0.26565855 0.51110892 0.73095298
0.52607479 0.63534760 0.37007268
0.31601134 0.12796575 0.63689500
0.21382646 0.26618285 0.46051575
0.67578496 0.24921914 0.33022397
0.68443917 0.35116175 0.55448546
0.12085620 0.48647163 0.74967738
0.34119297 0.52983895 0.85577958
0.38664331 0.68627644 0.33165030
0.61252009 0.70407436 0.27332636
0.55874137 0.69047542 0.50495626
0.33924340 0.71010414 0.61651986
position of ions in cartesian coordinates (Angst):
4.67022840 2.45182530 4.71449390
5.64977500 4.73516730 3.65037440
3.31102300 3.78615910 6.56944770
2.75583740 6.45897470 6.34637360
3.27387080 2.52207130 5.56072790
6.03020050 3.28871230 4.31860670
2.65658550 5.11108920 7.30952980
5.26074790 6.35347600 3.70072680
3.16011340 1.27965750 6.36895000
2.13826460 2.66182850 4.60515750
6.75784960 2.49219140 3.30223970
6.84439170 3.51161750 5.54485460
1.20856200 4.86471630 7.49677380
3.41192970 5.29838950 8.55779580
3.86643310 6.86276440 3.31650300
6.12520090 7.04074360 2.73326360
5.58741370 6.90475420 5.04956260
3.39243400 7.10104140 6.16519860
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 4060 (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) : 0.3670600E+03 (-0.1430931E+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 = 859.92070218
-Hartree energ DENC = -2652.02385729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91172686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00467374
eigenvalues EBANDS = -273.47802740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.06003607 eV
energy without entropy = 367.05536233 energy(sigma->0) = 367.05847815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3645014E+03 (-0.3527519E+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 = 859.92070218
-Hartree energ DENC = -2652.02385729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91172686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00230871
eigenvalues EBANDS = -637.97702699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.55867145 eV
energy without entropy = 2.55636274 energy(sigma->0) = 2.55790188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9827192E+02 (-0.9795424E+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 = 859.92070218
-Hartree energ DENC = -2652.02385729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91172686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02558991
eigenvalues EBANDS = -736.27223206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71325241 eV
energy without entropy = -95.73884232 energy(sigma->0) = -95.72178238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4443560E+01 (-0.4433403E+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 = 859.92070218
-Hartree energ DENC = -2652.02385729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91172686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03935912
eigenvalues EBANDS = -740.72956077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15681191 eV
energy without entropy = -100.19617104 energy(sigma->0) = -100.16993162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8667345E-01 (-0.8663638E-01)
number of electron 49.9999871 magnetization
augmentation part 2.7018235 magnetization
Broyden mixing:
rms(total) = 0.22370E+01 rms(broyden)= 0.22359E+01
rms(prec ) = 0.27514E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2652.02385729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91172686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03909435
eigenvalues EBANDS = -740.81596944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24348536 eV
energy without entropy = -100.28257971 energy(sigma->0) = -100.25651681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8828666E+01 (-0.3145114E+01)
number of electron 49.9999893 magnetization
augmentation part 2.1409694 magnetization
Broyden mixing:
rms(total) = 0.11760E+01 rms(broyden)= 0.11757E+01
rms(prec ) = 0.13091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2755.94014641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74517351
PAW double counting = 3111.14167724 -3049.59881149
entropy T*S EENTRO = 0.02335952
eigenvalues EBANDS = -633.34192515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41481941 eV
energy without entropy = -91.43817893 energy(sigma->0) = -91.42260591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8226989E+00 (-0.1875087E+00)
number of electron 49.9999895 magnetization
augmentation part 2.0490033 magnetization
Broyden mixing:
rms(total) = 0.48320E+00 rms(broyden)= 0.48313E+00
rms(prec ) = 0.58971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
1.1482 1.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2782.57861780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87092916
PAW double counting = 4755.07926410 -4693.67731740
entropy T*S EENTRO = 0.01956299
eigenvalues EBANDS = -607.86179496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59212054 eV
energy without entropy = -90.61168353 energy(sigma->0) = -90.59864154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3792137E+00 (-0.5413290E-01)
number of electron 49.9999894 magnetization
augmentation part 2.0704952 magnetization
Broyden mixing:
rms(total) = 0.17349E+00 rms(broyden)= 0.17348E+00
rms(prec ) = 0.23426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.1975 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2797.30083141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08867362
PAW double counting = 5446.81324683 -5385.42282384
entropy T*S EENTRO = 0.01697664
eigenvalues EBANDS = -593.96400211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21290689 eV
energy without entropy = -90.22988353 energy(sigma->0) = -90.21856577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8878620E-01 (-0.1464897E-01)
number of electron 49.9999894 magnetization
augmentation part 2.0743315 magnetization
Broyden mixing:
rms(total) = 0.43338E-01 rms(broyden)= 0.43315E-01
rms(prec ) = 0.85007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
2.3826 1.1062 1.1062 1.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2813.51128345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13999801
PAW double counting = 5757.39178492 -5696.06134095
entropy T*S EENTRO = 0.01617331
eigenvalues EBANDS = -578.65530590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12412069 eV
energy without entropy = -90.14029400 energy(sigma->0) = -90.12951179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5411746E-02 (-0.4482871E-02)
number of electron 49.9999895 magnetization
augmentation part 2.0639913 magnetization
Broyden mixing:
rms(total) = 0.31270E-01 rms(broyden)= 0.31256E-01
rms(prec ) = 0.53306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.2735 2.2735 0.9222 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2822.31861496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51211690
PAW double counting = 5789.43758123 -5728.12277759
entropy T*S EENTRO = 0.01597669
eigenvalues EBANDS = -570.19884458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11870894 eV
energy without entropy = -90.13468563 energy(sigma->0) = -90.12403450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4020638E-02 (-0.6995593E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0667937 magnetization
Broyden mixing:
rms(total) = 0.12440E-01 rms(broyden)= 0.12438E-01
rms(prec ) = 0.30956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
2.6171 2.0160 1.0128 1.1859 1.2250 1.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2823.16820882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45398375
PAW double counting = 5736.30987138 -5674.96127159
entropy T*S EENTRO = 0.01566614
eigenvalues EBANDS = -569.32862380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12272958 eV
energy without entropy = -90.13839572 energy(sigma->0) = -90.12795162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3588089E-02 (-0.6727759E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0708181 magnetization
Broyden mixing:
rms(total) = 0.13562E-01 rms(broyden)= 0.13553E-01
rms(prec ) = 0.23439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
2.6968 2.5681 0.9546 1.1423 1.1423 1.0883 1.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2825.59347018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52534313
PAW double counting = 5735.45525008 -5674.09424794
entropy T*S EENTRO = 0.01540250
eigenvalues EBANDS = -566.99044862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12631767 eV
energy without entropy = -90.14172016 energy(sigma->0) = -90.13145183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.2302587E-02 (-0.2158404E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0682732 magnetization
Broyden mixing:
rms(total) = 0.71114E-02 rms(broyden)= 0.71087E-02
rms(prec ) = 0.14455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
3.4029 2.3846 2.2874 0.9541 1.1044 1.1044 1.0603 1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2826.64164225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52972092
PAW double counting = 5723.82521975 -5662.46453196
entropy T*S EENTRO = 0.01549583
eigenvalues EBANDS = -565.94873592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12862025 eV
energy without entropy = -90.14411608 energy(sigma->0) = -90.13378553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3185046E-02 (-0.1251751E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0674676 magnetization
Broyden mixing:
rms(total) = 0.59079E-02 rms(broyden)= 0.59057E-02
rms(prec ) = 0.91783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
4.2248 2.4173 2.4173 1.1492 1.1492 1.0335 0.8782 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2828.09393437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56400321
PAW double counting = 5732.29204103 -5670.93003816
entropy T*S EENTRO = 0.01542461
eigenvalues EBANDS = -564.53515499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13180530 eV
energy without entropy = -90.14722991 energy(sigma->0) = -90.13694684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1726294E-02 (-0.2215153E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0670578 magnetization
Broyden mixing:
rms(total) = 0.41557E-02 rms(broyden)= 0.41551E-02
rms(prec ) = 0.64117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
5.0462 2.6024 2.3503 1.0693 1.0693 1.3593 1.1016 1.1016 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2828.45967635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57020569
PAW double counting = 5733.16859126 -5671.80814689
entropy T*S EENTRO = 0.01536429
eigenvalues EBANDS = -564.17572297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13353159 eV
energy without entropy = -90.14889589 energy(sigma->0) = -90.13865303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.1499829E-02 (-0.6895147E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0686989 magnetization
Broyden mixing:
rms(total) = 0.33139E-02 rms(broyden)= 0.33099E-02
rms(prec ) = 0.46784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8151
5.7665 2.7838 2.5152 1.7249 1.0288 1.0288 1.1326 1.1326 0.9922 0.9922
0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2828.43293494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55678670
PAW double counting = 5728.58203504 -5667.21806165
entropy T*S EENTRO = 0.01531670
eigenvalues EBANDS = -564.19402665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13503142 eV
energy without entropy = -90.15034812 energy(sigma->0) = -90.14013699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.6578677E-03 (-0.8469129E-05)
number of electron 49.9999895 magnetization
augmentation part 2.0686373 magnetization
Broyden mixing:
rms(total) = 0.25872E-02 rms(broyden)= 0.25871E-02
rms(prec ) = 0.33393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8971
6.4394 3.0604 2.3854 2.3854 1.0747 1.0747 1.1569 1.1569 1.1040 1.0065
1.0065 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2828.49781942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55657185
PAW double counting = 5730.14736216 -5668.78396848
entropy T*S EENTRO = 0.01534140
eigenvalues EBANDS = -564.12903017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13568929 eV
energy without entropy = -90.15103069 energy(sigma->0) = -90.14080309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4043640E-03 (-0.1215715E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0684643 magnetization
Broyden mixing:
rms(total) = 0.94944E-03 rms(broyden)= 0.94767E-03
rms(prec ) = 0.12734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
7.0137 3.6605 2.5641 2.2219 1.5873 1.0691 1.0691 1.0997 1.0997 0.9927
0.9927 0.9058 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2828.46681332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55350251
PAW double counting = 5731.20878829 -5669.84502257
entropy T*S EENTRO = 0.01535400
eigenvalues EBANDS = -564.15775594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13609366 eV
energy without entropy = -90.15144766 energy(sigma->0) = -90.14121166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9691412E-04 (-0.1816829E-05)
number of electron 49.9999895 magnetization
augmentation part 2.0681980 magnetization
Broyden mixing:
rms(total) = 0.60175E-03 rms(broyden)= 0.60130E-03
rms(prec ) = 0.79535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9040
7.1785 3.7590 2.5679 2.2611 1.7386 1.0683 1.0683 1.1168 1.1168 1.0556
1.0556 0.9369 0.9369 0.7956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2828.50580644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55630419
PAW double counting = 5732.90520209 -5671.54223852
entropy T*S EENTRO = 0.01535581
eigenvalues EBANDS = -564.12086107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13619057 eV
energy without entropy = -90.15154638 energy(sigma->0) = -90.14130917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.6150704E-04 (-0.1131147E-05)
number of electron 49.9999895 magnetization
augmentation part 2.0680112 magnetization
Broyden mixing:
rms(total) = 0.66884E-03 rms(broyden)= 0.66865E-03
rms(prec ) = 0.84409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
7.5766 4.2771 2.6475 2.6475 1.7923 1.6812 1.0810 1.0810 1.0512 1.0512
1.0980 1.0980 0.9246 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2828.51089215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55695489
PAW double counting = 5732.96190133 -5671.59920745
entropy T*S EENTRO = 0.01535561
eigenvalues EBANDS = -564.11621768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13625208 eV
energy without entropy = -90.15160769 energy(sigma->0) = -90.14137061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.4084238E-04 (-0.6383756E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0680380 magnetization
Broyden mixing:
rms(total) = 0.29680E-03 rms(broyden)= 0.29673E-03
rms(prec ) = 0.37829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9940
7.6400 4.6416 2.8166 2.8166 2.0960 1.6376 1.0771 1.0771 1.1266 1.1266
1.1061 1.1061 0.9246 0.9246 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2828.48563895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55573438
PAW double counting = 5732.03837995 -5670.67536593
entropy T*S EENTRO = 0.01534741
eigenvalues EBANDS = -564.14060316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13629292 eV
energy without entropy = -90.15164033 energy(sigma->0) = -90.14140872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8085528E-05 (-0.8104111E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0680380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.92070218
-Hartree energ DENC = -2828.47709373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55518610
PAW double counting = 5731.66261715 -5670.29938152
entropy T*S EENTRO = 0.01534274
eigenvalues EBANDS = -564.14882512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13630100 eV
energy without entropy = -90.15164374 energy(sigma->0) = -90.14141525
--------------------------------------------------------------------------------------------------------
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 -79.6379 2 -79.7526 3 -79.6896 4 -79.5987 5 -93.0241
6 -93.1112 7 -93.1036 8 -92.8917 9 -39.5948 10 -39.5771
11 -39.6685 12 -39.6271 13 -39.7242 14 -39.7504 15 -39.7107
16 -39.6273 17 -39.8230 18 -44.6568
E-fermi : -5.7484 XC(G=0): -2.6543 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2511 2.00000
2 -24.0356 2.00000
3 -23.7000 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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-16.750 20.553 0.054 0.028 -0.004 -0.068 -0.036 0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -10.96332 967.45792 -96.57590 -56.22846 -20.78683 -591.55785
Hartree 730.63798 1385.57107 712.28782 -53.54654 -3.88232 -424.75998
E(xc) -204.37778 -203.54707 -204.63910 0.05691 -0.08313 -0.34777
Local -1299.51250 -2901.17548 -1211.27403 119.16508 20.51637 1001.52910
n-local 15.60285 14.73648 15.48640 -0.43631 -0.13122 0.15748
augment 7.49437 6.52021 8.43253 -0.55110 0.30334 0.59670
Kinetic 751.66442 719.07426 766.67065 -6.00581 4.99842 13.54546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9209193 -3.8295460 -2.0785860 2.4537723 0.9346310 -0.8368707
in kB -3.0776533 -6.1356118 -3.3302633 3.9313784 1.4974447 -1.3408152
external PRESSURE = -4.1811762 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
-----------------------------------------------------------------------------------------------
-.281E+02 0.179E+03 0.654E+02 0.295E+02 -.197E+03 -.745E+02 -.115E+01 0.174E+02 0.900E+01 -.235E-03 -.113E-02 0.177E-03
-.733E+02 -.478E+02 0.131E+03 0.746E+02 0.453E+02 -.146E+03 -.184E+01 0.316E+01 0.146E+02 0.157E-03 0.807E-03 0.473E-03
0.171E+02 0.432E+02 -.119E+03 -.401E+01 -.425E+02 0.126E+03 -.132E+02 -.299E-01 -.656E+01 0.140E-03 -.542E-03 0.105E-03
0.964E+02 -.148E+03 0.501E+01 -.128E+03 0.143E+03 -.153E+02 0.288E+02 0.302E+01 0.110E+02 -.735E-03 0.885E-03 -.551E-04
0.120E+03 0.133E+03 0.611E+01 -.122E+03 -.134E+03 -.605E+01 0.241E+01 0.114E+01 -.323E+00 0.393E-04 -.249E-03 0.187E-03
-.160E+03 0.672E+02 0.132E+02 0.163E+03 -.684E+02 -.123E+02 -.352E+01 0.118E+01 -.777E+00 0.495E-03 -.220E-02 0.109E-02
0.779E+02 -.223E+02 -.146E+03 -.791E+02 0.226E+02 0.150E+03 0.159E+01 0.155E+00 -.464E+01 -.610E-04 0.676E-03 -.312E-03
-.130E+01 -.132E+03 0.442E+02 0.337E+01 0.138E+03 -.446E+02 -.203E+01 -.618E+01 0.235E+00 -.426E-03 0.243E-02 0.528E-04
0.128E+02 0.432E+02 -.242E+02 -.131E+02 -.460E+02 0.259E+02 0.241E+00 0.264E+01 -.174E+01 -.267E-04 -.782E-04 0.321E-04
0.440E+02 0.111E+02 0.294E+02 -.464E+02 -.108E+02 -.314E+02 0.239E+01 -.295E+00 0.202E+01 -.313E-04 -.549E-04 0.557E-04
-.335E+02 0.284E+02 0.315E+02 0.351E+02 -.302E+02 -.338E+02 -.158E+01 0.174E+01 0.222E+01 0.828E-04 -.191E-03 -.242E-04
-.409E+02 0.200E+01 -.327E+02 0.427E+02 -.152E+01 0.353E+02 -.173E+01 -.465E+00 -.261E+01 0.106E-03 -.799E-04 0.145E-03
0.482E+02 0.348E+01 -.197E+02 -.514E+02 -.396E+01 0.202E+02 0.317E+01 0.534E+00 -.397E+00 -.504E-04 0.252E-04 0.134E-04
-.130E+02 -.890E+01 -.468E+02 0.148E+02 0.935E+01 0.499E+02 -.169E+01 -.413E+00 -.276E+01 0.145E-04 0.570E-04 0.455E-04
0.278E+02 -.236E+02 0.223E+02 -.300E+02 0.239E+02 -.228E+02 0.258E+01 -.108E+01 0.751E+00 0.296E-04 0.121E-03 0.118E-05
-.237E+02 -.279E+02 0.288E+02 0.260E+02 0.296E+02 -.312E+02 -.188E+01 -.154E+01 0.213E+01 -.253E-04 0.151E-03 -.129E-04
-.200E+02 -.296E+02 -.236E+02 0.207E+02 0.306E+02 0.264E+02 -.751E+00 -.115E+01 -.271E+01 -.208E-04 0.142E-03 0.279E-04
-.553E+02 -.836E+02 0.129E+02 0.640E+02 0.922E+02 -.152E+02 -.663E+01 -.703E+01 0.213E+01 -.475E-03 -.350E-03 0.151E-03
-----------------------------------------------------------------------------------------------
-.518E+01 -.127E+02 -.215E+02 -.497E-13 -.568E-13 -.711E-14 0.519E+01 0.127E+02 0.215E+02 -.102E-02 0.427E-03 0.215E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67023 2.45183 4.71449 0.269705 -0.024316 -0.163644
5.64977 4.73517 3.65037 -0.559314 0.704068 -0.114884
3.31102 3.78616 6.56945 -0.076890 0.735243 0.547089
2.75584 6.45897 6.34637 -2.373157 -2.294280 0.653936
3.27387 2.52207 5.56073 -0.190367 -0.442330 -0.255482
6.03020 3.28871 4.31861 -0.148815 -0.048655 0.066721
2.65659 5.11109 7.30953 0.327819 0.455648 -0.824346
5.26075 6.35348 3.70073 0.036512 0.080916 -0.082722
3.16011 1.27966 6.36895 -0.005189 -0.066274 -0.026827
2.13826 2.66183 4.60516 0.000272 -0.023660 -0.007030
6.75785 2.49219 3.30224 0.012248 -0.006517 -0.027128
6.84439 3.51162 5.54485 0.018848 0.022211 0.016598
1.20856 4.86472 7.49677 -0.059725 0.061180 0.049887
3.41193 5.29839 8.55780 0.089639 0.038545 0.291569
3.86643 6.86276 3.31650 0.348738 -0.776857 0.251775
6.12520 7.04074 2.73326 0.352607 0.094322 -0.279323
5.58741 6.90475 5.04956 -0.093451 -0.072773 0.130594
3.39243 7.10104 6.16520 2.050517 1.563528 -0.226784
-----------------------------------------------------------------------------------
total drift: 0.006448 -0.007112 -0.006541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1363010043 eV
energy without entropy= -90.1516437400 energy(sigma->0) = -90.14141525
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.977 0.005 4.218
2 1.231 2.971 0.004 4.206
3 1.234 2.986 0.004 4.225
4 1.232 2.993 0.010 4.235
5 0.672 0.972 0.323 1.967
6 0.671 0.956 0.308 1.935
7 0.670 0.948 0.297 1.915
8 0.681 0.965 0.196 1.843
9 0.153 0.001 0.000 0.153
10 0.152 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 0.153
14 0.154 0.001 0.000 0.155
15 0.145 0.001 0.000 0.145
16 0.154 0.001 0.000 0.155
17 0.151 0.001 0.000 0.152
18 0.167 0.007 0.001 0.175
--------------------------------------------------
tot 9.16 15.78 1.15 26.09
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.606
User time (sec): 159.710
System time (sec): 0.896
Elapsed time (sec): 160.859
Maximum memory used (kb): 883656.
Average memory used (kb): N/A
Minor page faults: 161465
Major page faults: 0
Voluntary context switches: 4363