iterations/neb0_image05_iter255_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 08:24:27
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 0.470 0.263 0.490- 6 1.64 5 1.64
2 0.591 0.503 0.521- 6 1.65 8 1.65
3 0.257 0.365 0.621- 5 1.63 7 1.65
4 0.169 0.602 0.527- 18 0.97 7 1.65
5 0.325 0.230 0.558- 10 1.50 9 1.50 3 1.63 1 1.64
6 0.610 0.347 0.473- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.235 0.525 0.656- 13 1.48 14 1.50 4 1.65 3 1.65
8 0.578 0.656 0.457- 17 1.49 15 1.50 16 1.51 2 1.65
9 0.340 0.131 0.670- 5 1.50
10 0.238 0.181 0.447- 5 1.50
11 0.647 0.342 0.329- 6 1.49
12 0.716 0.285 0.557- 6 1.49
13 0.136 0.536 0.766- 7 1.48
14 0.365 0.588 0.697- 7 1.50
15 0.526 0.751 0.560- 8 1.50
16 0.478 0.650 0.345- 8 1.51
17 0.710 0.708 0.411- 8 1.49
18 0.219 0.609 0.444- 4 0.97
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)
0.470422250 0.262575180 0.490414120
0.590680580 0.503463150 0.521117780
0.256959070 0.365039010 0.621208660
0.168568970 0.602337430 0.526986510
0.324555790 0.230471490 0.558355800
0.609718730 0.346755670 0.472942720
0.235325240 0.525083850 0.656370550
0.578015270 0.655638060 0.457325530
0.340113720 0.130785700 0.669514540
0.238281870 0.180695730 0.446867670
0.647486730 0.342477300 0.328860470
0.715604080 0.285178460 0.557485490
0.136345770 0.536145020 0.766476670
0.365055920 0.587861460 0.697180300
0.525715830 0.751385210 0.559810970
0.477963710 0.650249040 0.344830410
0.709788780 0.707608400 0.411019190
0.219483760 0.608767940 0.444290820
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)
0.47042225 0.26257518 0.49041412
0.59068058 0.50346315 0.52111778
0.25695907 0.36503901 0.62120866
0.16856897 0.60233743 0.52698651
0.32455579 0.23047149 0.55835580
0.60971873 0.34675567 0.47294272
0.23532524 0.52508385 0.65637055
0.57801527 0.65563806 0.45732553
0.34011372 0.13078570 0.66951454
0.23828187 0.18069573 0.44686767
0.64748673 0.34247730 0.32886047
0.71560408 0.28517846 0.55748549
0.13634577 0.53614502 0.76647667
0.36505592 0.58786146 0.69718030
0.52571583 0.75138521 0.55981097
0.47796371 0.65024904 0.34483041
0.70978878 0.70760840 0.41101919
0.21948376 0.60876794 0.44429082
position of ions in cartesian coordinates (Angst):
4.70422250 2.62575180 4.90414120
5.90680580 5.03463150 5.21117780
2.56959070 3.65039010 6.21208660
1.68568970 6.02337430 5.26986510
3.24555790 2.30471490 5.58355800
6.09718730 3.46755670 4.72942720
2.35325240 5.25083850 6.56370550
5.78015270 6.55638060 4.57325530
3.40113720 1.30785700 6.69514540
2.38281870 1.80695730 4.46867670
6.47486730 3.42477300 3.28860470
7.15604080 2.85178460 5.57485490
1.36345770 5.36145020 7.66476670
3.65055920 5.87861460 6.97180300
5.25715830 7.51385210 5.59810970
4.77963710 6.50249040 3.44830410
7.09788780 7.07608400 4.11019190
2.19483760 6.08767940 4.44290820
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3672030E+03 (-0.1429983E+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 = 896.25239682
-Hartree energ DENC = -2691.85699994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82047680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00259638
eigenvalues EBANDS = -269.74030413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.20298393 eV
energy without entropy = 367.20038755 energy(sigma->0) = 367.20211847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3627587E+03 (-0.3488596E+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 = 896.25239682
-Hartree energ DENC = -2691.85699994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82047680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00152001
eigenvalues EBANDS = -632.49787855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.44433314 eV
energy without entropy = 4.44281313 energy(sigma->0) = 4.44382647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9993114E+02 (-0.9958537E+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 = 896.25239682
-Hartree energ DENC = -2691.85699994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82047680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01787460
eigenvalues EBANDS = -732.44536855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48680227 eV
energy without entropy = -95.50467687 energy(sigma->0) = -95.49276047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4632890E+01 (-0.4622331E+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 = 896.25239682
-Hartree energ DENC = -2691.85699994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82047680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02258435
eigenvalues EBANDS = -737.08296879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11969276 eV
energy without entropy = -100.14227711 energy(sigma->0) = -100.12722088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8984622E-01 (-0.8980810E-01)
number of electron 50.0000123 magnetization
augmentation part 2.6739222 magnetization
Broyden mixing:
rms(total) = 0.22143E+01 rms(broyden)= 0.22132E+01
rms(prec ) = 0.27249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2691.85699994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82047680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02225328
eigenvalues EBANDS = -737.17248393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20953898 eV
energy without entropy = -100.23179226 energy(sigma->0) = -100.21695674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8606951E+01 (-0.3113062E+01)
number of electron 50.0000106 magnetization
augmentation part 2.1082817 magnetization
Broyden mixing:
rms(total) = 0.11653E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2794.47732711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56804547
PAW double counting = 3094.50777745 -3032.91524309
entropy T*S EENTRO = 0.02478783
eigenvalues EBANDS = -631.19817639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60258782 eV
energy without entropy = -91.62737565 energy(sigma->0) = -91.61085043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8104378E+00 (-0.1766547E+00)
number of electron 50.0000103 magnetization
augmentation part 2.0237604 magnetization
Broyden mixing:
rms(total) = 0.48159E+00 rms(broyden)= 0.48152E+00
rms(prec ) = 0.58749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
1.1361 1.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2820.12923932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62537951
PAW double counting = 4693.35412306 -4631.86033746
entropy T*S EENTRO = 0.02378833
eigenvalues EBANDS = -606.69341217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79215004 eV
energy without entropy = -90.81593837 energy(sigma->0) = -90.80007948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3743251E+00 (-0.5373423E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0454172 magnetization
Broyden mixing:
rms(total) = 0.16828E+00 rms(broyden)= 0.16827E+00
rms(prec ) = 0.23010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1972 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2835.14288530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85731055
PAW double counting = 5400.66023611 -5339.17216565
entropy T*S EENTRO = 0.02469437
eigenvalues EBANDS = -592.53256308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41782499 eV
energy without entropy = -90.44251935 energy(sigma->0) = -90.42605644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8910930E-01 (-0.1289965E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0484417 magnetization
Broyden mixing:
rms(total) = 0.43365E-01 rms(broyden)= 0.43340E-01
rms(prec ) = 0.88279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
2.3922 1.1050 1.1050 1.4711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2851.01077481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87332632
PAW double counting = 5702.81195526 -5641.38142477
entropy T*S EENTRO = 0.02639069
eigenvalues EBANDS = -577.53573640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32871569 eV
energy without entropy = -90.35510638 energy(sigma->0) = -90.33751259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8021001E-02 (-0.4324458E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0385736 magnetization
Broyden mixing:
rms(total) = 0.33711E-01 rms(broyden)= 0.33689E-01
rms(prec ) = 0.58602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
2.1757 2.0449 1.0822 1.0822 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2859.54581799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23380425
PAW double counting = 5740.09264685 -5678.67705824
entropy T*S EENTRO = 0.02471125
eigenvalues EBANDS = -569.33652882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32069469 eV
energy without entropy = -90.34540593 energy(sigma->0) = -90.32893177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2071137E-02 (-0.4896476E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0389727 magnetization
Broyden mixing:
rms(total) = 0.18125E-01 rms(broyden)= 0.18116E-01
rms(prec ) = 0.40953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
2.3108 2.3108 1.1378 1.1378 0.8779 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2860.17833792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19743225
PAW double counting = 5705.29780100 -5643.86066516
entropy T*S EENTRO = 0.02563683
eigenvalues EBANDS = -568.69218086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32276582 eV
energy without entropy = -90.34840266 energy(sigma->0) = -90.33131144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3273390E-02 (-0.9522432E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0461777 magnetization
Broyden mixing:
rms(total) = 0.15156E-01 rms(broyden)= 0.15142E-01
rms(prec ) = 0.29228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
2.5582 2.4726 1.0844 1.0844 0.9854 0.9854 0.7001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2862.10966516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21286095
PAW double counting = 5679.07457878 -5617.61293349
entropy T*S EENTRO = 0.02510931
eigenvalues EBANDS = -566.80353762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32603922 eV
energy without entropy = -90.35114853 energy(sigma->0) = -90.33440899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1798905E-02 (-0.1593339E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0442521 magnetization
Broyden mixing:
rms(total) = 0.98978E-02 rms(broyden)= 0.98972E-02
rms(prec ) = 0.19886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
3.2334 2.5474 1.6098 1.0367 1.0367 0.9979 0.9979 0.7399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2863.94061872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26477759
PAW double counting = 5680.55659867 -5619.09640330
entropy T*S EENTRO = 0.02511730
eigenvalues EBANDS = -565.02485768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32783812 eV
energy without entropy = -90.35295542 energy(sigma->0) = -90.33621055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.4443674E-02 (-0.3181964E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0411259 magnetization
Broyden mixing:
rms(total) = 0.74035E-02 rms(broyden)= 0.73961E-02
rms(prec ) = 0.12099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
3.9266 2.5763 2.0777 1.1100 1.1100 0.8786 0.8786 0.9410 0.7594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2865.85002294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29847893
PAW double counting = 5684.61668676 -5623.15456086
entropy T*S EENTRO = 0.02527754
eigenvalues EBANDS = -563.15568923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33228179 eV
energy without entropy = -90.35755933 energy(sigma->0) = -90.34070764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2479007E-02 (-0.3950471E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0409809 magnetization
Broyden mixing:
rms(total) = 0.60618E-02 rms(broyden)= 0.60605E-02
rms(prec ) = 0.89308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
4.7879 2.5370 2.5370 1.0407 1.0407 1.1945 1.1945 1.1045 0.7878 0.7878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2866.37573520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30445537
PAW double counting = 5684.54461946 -5623.08337423
entropy T*S EENTRO = 0.02506463
eigenvalues EBANDS = -562.63733883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33476080 eV
energy without entropy = -90.35982543 energy(sigma->0) = -90.34311568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.2537400E-02 (-0.1167908E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0424292 magnetization
Broyden mixing:
rms(total) = 0.34582E-02 rms(broyden)= 0.34527E-02
rms(prec ) = 0.50660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7822
5.9872 2.7916 2.3611 1.6943 1.0322 1.0322 1.0846 1.0846 0.8431 0.8431
0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2866.59913783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29906180
PAW double counting = 5680.44886002 -5618.98685168
entropy T*S EENTRO = 0.02499470
eigenvalues EBANDS = -562.41177322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33729820 eV
energy without entropy = -90.36229290 energy(sigma->0) = -90.34562977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6309491E-03 (-0.1385155E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0426552 magnetization
Broyden mixing:
rms(total) = 0.26692E-02 rms(broyden)= 0.26688E-02
rms(prec ) = 0.36726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7824
6.1829 2.8696 2.4415 1.7256 1.1146 1.1146 1.1333 1.1333 1.1008 0.8667
0.8667 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2866.48935247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28828775
PAW double counting = 5677.74121356 -5616.27815129
entropy T*S EENTRO = 0.02505862
eigenvalues EBANDS = -562.51253334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33792915 eV
energy without entropy = -90.36298777 energy(sigma->0) = -90.34628202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.6145530E-03 (-0.1666312E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0427589 magnetization
Broyden mixing:
rms(total) = 0.13063E-02 rms(broyden)= 0.13043E-02
rms(prec ) = 0.18741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8859
7.0837 3.4379 2.5868 2.0953 1.5051 1.0960 1.0960 1.0795 1.0795 0.8930
0.8930 0.8484 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2866.49625395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28639360
PAW double counting = 5679.94125635 -5618.47764620
entropy T*S EENTRO = 0.02507877
eigenvalues EBANDS = -562.50492029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33854370 eV
energy without entropy = -90.36362247 energy(sigma->0) = -90.34690329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2706219E-03 (-0.4685501E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0423884 magnetization
Broyden mixing:
rms(total) = 0.90242E-03 rms(broyden)= 0.90186E-03
rms(prec ) = 0.11815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8648
7.3080 3.6201 2.4833 2.4833 1.4776 1.0635 1.0635 1.0196 1.0196 1.0248
1.0248 0.7957 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2866.52928195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28811381
PAW double counting = 5681.58655451 -5620.12386656
entropy T*S EENTRO = 0.02511069
eigenvalues EBANDS = -562.47299285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33881432 eV
energy without entropy = -90.36392502 energy(sigma->0) = -90.34718456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.8219040E-04 (-0.7774528E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0423087 magnetization
Broyden mixing:
rms(total) = 0.62901E-03 rms(broyden)= 0.62893E-03
rms(prec ) = 0.83696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9301
7.6923 4.2061 2.6227 2.1968 1.9688 1.1303 1.1303 1.0671 1.0671 1.1978
1.0332 1.0332 0.8100 0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2866.51182557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28715673
PAW double counting = 5681.37239652 -5619.90963895
entropy T*S EENTRO = 0.02510613
eigenvalues EBANDS = -562.48963940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33889652 eV
energy without entropy = -90.36400264 energy(sigma->0) = -90.34726522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.4914022E-04 (-0.1364544E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0422192 magnetization
Broyden mixing:
rms(total) = 0.32479E-03 rms(broyden)= 0.32427E-03
rms(prec ) = 0.42356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8820
7.6711 4.2977 2.5737 2.2114 2.2114 1.1135 1.1135 1.0754 1.0754 1.1499
1.1499 1.1730 0.8715 0.8715 0.8142 0.7390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2866.51743428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28809180
PAW double counting = 5681.31996865 -5619.85740298
entropy T*S EENTRO = 0.02509224
eigenvalues EBANDS = -562.48480910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33894566 eV
energy without entropy = -90.36403789 energy(sigma->0) = -90.34730974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.9769011E-05 (-0.6464885E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0422192 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.25239682
-Hartree energ DENC = -2866.51229151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28779135
PAW double counting = 5680.98701895 -5619.52429862
entropy T*S EENTRO = 0.02509294
eigenvalues EBANDS = -562.48981655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33895542 eV
energy without entropy = -90.36404837 energy(sigma->0) = -90.34731974
--------------------------------------------------------------------------------------------------------
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 -79.8155 2 -79.7698 3 -79.5679 4 -79.4729 5 -93.1662
6 -93.2269 7 -92.8383 8 -92.8821 9 -39.7045 10 -39.6509
11 -39.7711 12 -39.7385 13 -39.4112 14 -39.3042 15 -39.7250
16 -39.8265 17 -39.8411 18 -43.8165
E-fermi : -5.7926 XC(G=0): -2.6452 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2003 2.00000
2 -23.9677 2.00000
3 -23.6581 2.00000
4 -23.3067 2.00000
5 -14.1307 2.00000
6 -13.3977 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.702 -16.790 -0.025 -0.025 0.002 0.032 0.031 -0.002
-16.790 20.604 0.032 0.032 -0.002 -0.041 -0.040 0.003
-0.025 0.032 -10.276 0.012 -0.056 12.698 -0.015 0.075
-0.025 0.032 0.012 -10.261 0.043 -0.015 12.678 -0.057
0.002 -0.002 -0.056 0.043 -10.383 0.075 -0.057 12.840
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0.031 -0.040 -0.015 12.678 -0.057 0.021 -15.583 0.077
-0.002 0.003 0.075 -0.057 12.840 -0.100 0.077 -15.802
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.090 0.084 -0.008 0.036 0.034 -0.003
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0.090 0.083 2.274 -0.026 0.113 0.284 -0.016 0.076
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-0.008 -0.005 0.113 -0.084 2.503 0.076 -0.058 0.432
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-0.003 -0.002 0.076 -0.058 0.432 0.022 -0.016 0.083
------------------------ 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 703.66467 919.97982 -727.39403 -63.13212 -41.62378 -339.72664
Hartree 1375.34121 1374.27734 116.89274 -40.17729 -24.63981 -226.75717
E(xc) -204.03838 -203.45639 -204.17340 -0.06522 -0.02959 -0.33995
Local -2662.33551 -2855.79374 29.85439 100.55073 63.55036 550.03011
n-local 15.99365 15.77191 17.06733 0.38995 -0.29892 0.07434
augment 7.63963 7.08008 7.11517 0.05181 0.14756 0.86075
Kinetic 753.20282 730.44661 749.46616 2.03798 2.36801 15.52838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9988423 -4.1613076 -3.6385788 -0.3441647 -0.5261666 -0.3301757
in kB -4.8046772 -6.6671528 -5.8296485 -0.5514128 -0.8430122 -0.5290000
external PRESSURE = -5.7671595 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
-----------------------------------------------------------------------------------------------
-.435E+02 0.154E+03 0.794E+02 0.442E+02 -.164E+03 -.896E+02 -.537E+00 0.104E+02 0.102E+02 -.177E-03 -.966E-03 -.662E-03
-.993E+02 -.687E+02 -.640E+02 0.983E+02 0.692E+02 0.858E+02 0.110E+01 -.575E+00 -.219E+02 -.199E-04 0.784E-03 -.375E-03
0.110E+03 0.695E+02 -.994E+02 -.120E+03 -.729E+02 0.105E+03 0.101E+02 0.352E+01 -.569E+01 -.446E-04 0.191E-03 0.680E-03
0.147E+03 -.136E+03 0.633E+02 -.182E+03 0.148E+03 -.548E+02 0.349E+02 -.122E+02 -.874E+01 -.565E-03 -.182E-03 0.696E-03
0.706E+02 0.163E+03 -.920E+01 -.724E+02 -.166E+03 0.911E+01 0.165E+01 0.234E+01 0.112E+00 0.163E-02 -.249E-03 -.564E-03
-.145E+03 0.708E+02 0.580E+02 0.149E+03 -.720E+02 -.595E+02 -.335E+01 0.133E+01 0.157E+01 -.111E-02 -.238E-02 -.450E-03
0.207E+02 -.743E+02 -.143E+03 -.203E+02 0.773E+02 0.145E+03 -.296E+00 -.311E+01 -.224E+01 -.446E-03 0.678E-03 -.326E-03
-.316E+02 -.141E+03 0.587E+02 0.311E+02 0.145E+03 -.599E+02 0.216E+00 -.320E+01 0.132E+01 -.256E-03 0.146E-02 -.686E-03
0.190E+01 0.391E+02 -.345E+02 -.157E+01 -.411E+02 0.366E+02 -.305E+00 0.205E+01 -.231E+01 0.830E-04 -.909E-04 0.117E-03
0.310E+02 0.287E+02 0.331E+02 -.328E+02 -.297E+02 -.353E+02 0.181E+01 0.102E+01 0.235E+01 0.175E-03 -.703E-05 -.452E-04
-.230E+02 0.990E+01 0.485E+02 0.238E+02 -.100E+02 -.516E+02 -.809E+00 0.117E+00 0.305E+01 -.555E-04 -.928E-04 -.102E-03
-.398E+02 0.246E+02 -.201E+02 0.420E+02 -.259E+02 0.219E+02 -.228E+01 0.131E+01 -.180E+01 -.413E-04 -.275E-04 0.364E-04
0.294E+02 -.964E+01 -.442E+02 -.316E+02 0.986E+01 0.465E+02 0.213E+01 -.248E+00 -.239E+01 -.470E-04 0.253E-04 0.463E-04
-.221E+02 -.276E+02 -.344E+02 0.247E+02 0.287E+02 0.351E+02 -.267E+01 -.133E+01 -.875E+00 -.803E-05 0.752E-04 0.904E-04
0.155E+01 -.359E+02 -.202E+02 -.259E+01 0.378E+02 0.223E+02 0.109E+01 -.200E+01 -.211E+01 -.792E-04 0.712E-04 0.284E-05
0.145E+02 -.167E+02 0.400E+02 -.163E+02 0.166E+02 -.422E+02 0.197E+01 0.922E-01 0.223E+01 0.766E-05 0.476E-04 -.272E-04
-.321E+02 -.244E+02 0.174E+02 0.349E+02 0.254E+02 -.184E+02 -.277E+01 -.112E+01 0.942E+00 -.103E-03 -.322E-04 -.561E-04
-.279E+02 -.226E+02 0.896E+02 0.319E+02 0.233E+02 -.965E+02 -.407E+01 -.664E+00 0.708E+01 -.363E-03 -.669E-04 0.651E-03
-----------------------------------------------------------------------------------------------
-.378E+02 0.230E+01 0.192E+02 -.355E-13 -.355E-14 -.128E-12 0.378E+02 -.230E+01 -.192E+02 -.142E-02 -.756E-03 -.974E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70422 2.62575 4.90414 0.133070 0.001975 0.035744
5.90681 5.03463 5.21118 0.095361 -0.072785 -0.069733
2.56959 3.65039 6.21209 0.056858 0.115540 0.163395
1.68569 6.02337 5.26987 -0.043509 0.116220 -0.221630
3.24556 2.30471 5.58356 -0.152768 0.076692 0.019200
6.09719 3.46756 4.72943 0.087189 0.066483 0.076876
2.35325 5.25084 6.56371 0.085822 -0.139447 0.140768
5.78015 6.55638 4.57326 -0.276884 0.169846 0.041998
3.40114 1.30786 6.69515 0.021928 0.095545 -0.205879
2.38282 1.80696 4.46868 0.029348 -0.042065 0.150196
6.47487 3.42477 3.28860 -0.034362 0.017085 -0.021720
7.15604 2.85178 5.57485 -0.050286 0.015174 0.027765
1.36346 5.36145 7.66477 -0.049241 -0.026669 -0.095591
3.65056 5.87861 6.97180 -0.085332 -0.187890 -0.115889
5.25716 7.51385 5.59811 0.047264 -0.185158 -0.003601
4.77964 6.50249 3.44830 0.165088 0.056835 0.018875
7.09789 7.07608 4.11019 0.013108 -0.113863 -0.108293
2.19484 6.08768 4.44291 -0.042655 0.036480 0.167521
-----------------------------------------------------------------------------------
total drift: -0.001627 0.003560 0.013877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3389554244 eV
energy without entropy= -90.3640483675 energy(sigma->0) = -90.34731974
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.004 4.219
2 1.237 2.963 0.005 4.205
3 1.232 2.981 0.004 4.217
4 1.244 2.947 0.010 4.202
5 0.669 0.951 0.311 1.931
6 0.671 0.955 0.306 1.932
7 0.672 0.957 0.298 1.928
8 0.687 0.973 0.199 1.859
9 0.150 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.904
User time (sec): 158.044
System time (sec): 0.860
Elapsed time (sec): 159.086
Maximum memory used (kb): 887084.
Average memory used (kb): N/A
Minor page faults: 137013
Major page faults: 0
Voluntary context switches: 3231