./iterations/neb0_image09_iter186_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 05:10:02
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 0.472 0.216 0.494- 5 1.64 6 1.64
2 0.568 0.452 0.401- 6 1.64 8 1.64
3 0.323 0.349 0.678- 7 1.64 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.64
5 0.334 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.511 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.905 0.426- 18 0.74
16 0.474 0.676 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.288 0.856 0.473- 15 0.74
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)
0.471945120 0.216326740 0.494079300
0.568108160 0.452145970 0.401257690
0.323243770 0.349360290 0.677745530
0.374689980 0.578095670 0.543002460
0.333560980 0.215452850 0.582189260
0.605534230 0.298189450 0.444481060
0.299317650 0.511954520 0.672849460
0.510566540 0.597529200 0.452341360
0.335686850 0.097147870 0.671550890
0.218231320 0.212710580 0.487942150
0.659484600 0.229161980 0.324695790
0.704499460 0.302282470 0.555876900
0.154004250 0.540905110 0.659318870
0.355571520 0.568337060 0.798428980
0.318666500 0.904945140 0.426183130
0.474217720 0.675793770 0.331802870
0.614849880 0.665750600 0.533992950
0.287907560 0.856428640 0.473319060
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)
0.47194512 0.21632674 0.49407930
0.56810816 0.45214597 0.40125769
0.32324377 0.34936029 0.67774553
0.37468998 0.57809567 0.54300246
0.33356098 0.21545285 0.58218926
0.60553423 0.29818945 0.44448106
0.29931765 0.51195452 0.67284946
0.51056654 0.59752920 0.45234136
0.33568685 0.09714787 0.67155089
0.21823132 0.21271058 0.48794215
0.65948460 0.22916198 0.32469579
0.70449946 0.30228247 0.55587690
0.15400425 0.54090511 0.65931887
0.35557152 0.56833706 0.79842898
0.31866650 0.90494514 0.42618313
0.47421772 0.67579377 0.33180287
0.61484988 0.66575060 0.53399295
0.28790756 0.85642864 0.47331906
position of ions in cartesian coordinates (Angst):
4.71945120 2.16326740 4.94079300
5.68108160 4.52145970 4.01257690
3.23243770 3.49360290 6.77745530
3.74689980 5.78095670 5.43002460
3.33560980 2.15452850 5.82189260
6.05534230 2.98189450 4.44481060
2.99317650 5.11954520 6.72849460
5.10566540 5.97529200 4.52341360
3.35686850 0.97147870 6.71550890
2.18231320 2.12710580 4.87942150
6.59484600 2.29161980 3.24695790
7.04499460 3.02282470 5.55876900
1.54004250 5.40905110 6.59318870
3.55571520 5.68337060 7.98428980
3.18666500 9.04945140 4.26183130
4.74217720 6.75793770 3.31802870
6.14849880 6.65750600 5.33992950
2.87907560 8.56428640 4.73319060
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4061 (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) : 0.3743389E+03 (-0.1428315E+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 = 1069.92967592
-Hartree energ DENC = -2861.04763417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06934693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01942314
eigenvalues EBANDS = -267.35675663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.33887318 eV
energy without entropy = 374.31945003 energy(sigma->0) = 374.33239880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3710944E+03 (-0.3583622E+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 = 1069.92967592
-Hartree energ DENC = -2861.04763417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06934693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146092
eigenvalues EBANDS = -638.43324374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24442385 eV
energy without entropy = 3.24296293 energy(sigma->0) = 3.24393688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1000819E+03 (-0.9975299E+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 = 1069.92967592
-Hartree energ DENC = -2861.04763417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06934693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01460021
eigenvalues EBANDS = -738.52828386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83747698 eV
energy without entropy = -96.85207719 energy(sigma->0) = -96.84234372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4446843E+01 (-0.4436652E+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 = 1069.92967592
-Hartree energ DENC = -2861.04763417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06934693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01833693
eigenvalues EBANDS = -742.97886341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28431981 eV
energy without entropy = -101.30265674 energy(sigma->0) = -101.29043212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8626867E-01 (-0.8622883E-01)
number of electron 49.9999962 magnetization
augmentation part 2.7017032 magnetization
Broyden mixing:
rms(total) = 0.22728E+01 rms(broyden)= 0.22719E+01
rms(prec ) = 0.27765E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -2861.04763417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06934693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01796180
eigenvalues EBANDS = -743.06475695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37058848 eV
energy without entropy = -101.38855028 energy(sigma->0) = -101.37657575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8685609E+01 (-0.3098299E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1325197 magnetization
Broyden mixing:
rms(total) = 0.11927E+01 rms(broyden)= 0.11924E+01
rms(prec ) = 0.13254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -2963.10698606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91895854
PAW double counting = 3158.46666785 -3096.86104294
entropy T*S EENTRO = 0.01783794
eigenvalues EBANDS = -637.68524197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68497954 eV
energy without entropy = -92.70281748 energy(sigma->0) = -92.69092552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8754607E+00 (-0.1723305E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0469422 magnetization
Broyden mixing:
rms(total) = 0.47968E+00 rms(broyden)= 0.47961E+00
rms(prec ) = 0.58346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1108 1.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -2989.48410657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10669315
PAW double counting = 4878.75468531 -4817.27462623
entropy T*S EENTRO = 0.01564653
eigenvalues EBANDS = -612.49263818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80951887 eV
energy without entropy = -91.82516541 energy(sigma->0) = -91.81473439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3767256E+00 (-0.5441295E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0654133 magnetization
Broyden mixing:
rms(total) = 0.16292E+00 rms(broyden)= 0.16291E+00
rms(prec ) = 0.22169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1951 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3005.16493012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41746678
PAW double counting = 5650.46681444 -5589.00005841
entropy T*S EENTRO = 0.01430527
eigenvalues EBANDS = -597.73121840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43279332 eV
energy without entropy = -91.44709859 energy(sigma->0) = -91.43756174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8121706E-01 (-0.1317115E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0677865 magnetization
Broyden mixing:
rms(total) = 0.42423E-01 rms(broyden)= 0.42402E-01
rms(prec ) = 0.85162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
2.4366 1.0967 1.0967 1.6965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3020.87341569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42083215
PAW double counting = 5952.37095899 -5890.95687050
entropy T*S EENTRO = 0.01427582
eigenvalues EBANDS = -582.89218415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35157626 eV
energy without entropy = -91.36585208 energy(sigma->0) = -91.35633487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8226292E-02 (-0.4489172E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0571592 magnetization
Broyden mixing:
rms(total) = 0.30073E-01 rms(broyden)= 0.30061E-01
rms(prec ) = 0.52830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
2.4757 2.4757 0.9487 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3030.76179511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80859140
PAW double counting = 5964.32099425 -5902.92221564
entropy T*S EENTRO = 0.01463080
eigenvalues EBANDS = -573.36838278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34334997 eV
energy without entropy = -91.35798077 energy(sigma->0) = -91.34822690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4437197E-02 (-0.1227690E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0641334 magnetization
Broyden mixing:
rms(total) = 0.13436E-01 rms(broyden)= 0.13428E-01
rms(prec ) = 0.29267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
2.8100 1.9452 1.9452 0.9492 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3031.92676013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71702921
PAW double counting = 5886.12012321 -5824.67525822
entropy T*S EENTRO = 0.01456204
eigenvalues EBANDS = -572.16231038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34778717 eV
energy without entropy = -91.36234920 energy(sigma->0) = -91.35264118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3162515E-02 (-0.2935530E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0648709 magnetization
Broyden mixing:
rms(total) = 0.11452E-01 rms(broyden)= 0.11451E-01
rms(prec ) = 0.19463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7779
3.5817 2.5494 2.0234 0.9740 1.0113 1.1529 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3034.92778126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81343795
PAW double counting = 5901.15998116 -5839.71095159
entropy T*S EENTRO = 0.01452388
eigenvalues EBANDS = -569.26498694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35094968 eV
energy without entropy = -91.36547356 energy(sigma->0) = -91.35579097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3653870E-02 (-0.1607613E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0621407 magnetization
Broyden mixing:
rms(total) = 0.41521E-02 rms(broyden)= 0.41482E-02
rms(prec ) = 0.85798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
4.4720 2.5702 2.1440 1.3999 0.9535 1.0189 1.1607 1.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3036.56984650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83171446
PAW double counting = 5903.53228917 -5842.08505200
entropy T*S EENTRO = 0.01457236
eigenvalues EBANDS = -567.64310814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35460355 eV
energy without entropy = -91.36917591 energy(sigma->0) = -91.35946100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3089146E-02 (-0.4957382E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0619148 magnetization
Broyden mixing:
rms(total) = 0.34062E-02 rms(broyden)= 0.34046E-02
rms(prec ) = 0.55319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
5.4653 2.6728 2.3299 1.5220 0.9258 1.1052 1.1052 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3037.12751061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83600996
PAW double counting = 5908.41630572 -5846.96953880
entropy T*S EENTRO = 0.01459399
eigenvalues EBANDS = -567.09238008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35769270 eV
energy without entropy = -91.37228669 energy(sigma->0) = -91.36255736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1691224E-02 (-0.1512284E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0615067 magnetization
Broyden mixing:
rms(total) = 0.32079E-02 rms(broyden)= 0.32075E-02
rms(prec ) = 0.45030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0156
6.3297 2.8388 2.3493 2.0654 1.2007 1.2007 0.9555 0.9555 1.1302 1.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3037.34594609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84048313
PAW double counting = 5909.34252703 -5847.89757608
entropy T*S EENTRO = 0.01457994
eigenvalues EBANDS = -566.87827896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35938392 eV
energy without entropy = -91.37396386 energy(sigma->0) = -91.36424390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1248418E-02 (-0.3205708E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0627511 magnetization
Broyden mixing:
rms(total) = 0.20420E-02 rms(broyden)= 0.20398E-02
rms(prec ) = 0.27369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0040
6.8200 3.1916 2.5299 1.9894 1.1564 1.1564 1.1641 0.9485 0.9485 1.0696
1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3037.17290497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82510181
PAW double counting = 5901.97500069 -5840.52706446
entropy T*S EENTRO = 0.01455629
eigenvalues EBANDS = -567.04014881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36063234 eV
energy without entropy = -91.37518863 energy(sigma->0) = -91.36548444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2503377E-03 (-0.5563310E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0626141 magnetization
Broyden mixing:
rms(total) = 0.11526E-02 rms(broyden)= 0.11521E-02
rms(prec ) = 0.15478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0233
7.0870 3.4655 2.6253 2.1995 1.6734 1.1619 1.1619 1.1206 1.1206 0.9244
0.9244 0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3037.20943999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82731271
PAW double counting = 5904.26890726 -5842.82178199
entropy T*S EENTRO = 0.01457388
eigenvalues EBANDS = -567.00528166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36088268 eV
energy without entropy = -91.37545656 energy(sigma->0) = -91.36574064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2699818E-03 (-0.4841500E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0624988 magnetization
Broyden mixing:
rms(total) = 0.10521E-02 rms(broyden)= 0.10517E-02
rms(prec ) = 0.13283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0356
7.2997 4.1594 2.6584 2.4253 1.8676 1.1614 1.1614 1.0777 1.0777 0.9316
0.8616 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3037.17419359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82594220
PAW double counting = 5904.09478563 -5842.64749589
entropy T*S EENTRO = 0.01457826
eigenvalues EBANDS = -567.03959639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36115266 eV
energy without entropy = -91.37573092 energy(sigma->0) = -91.36601208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5864583E-04 (-0.6679383E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0623738 magnetization
Broyden mixing:
rms(total) = 0.55131E-03 rms(broyden)= 0.55122E-03
rms(prec ) = 0.71751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0326
7.5569 4.2940 2.6978 2.3923 1.8927 1.0856 1.0856 1.1705 1.1705 1.1577
1.1577 0.9431 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3037.17470958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82625433
PAW double counting = 5904.55678690 -5843.10970702
entropy T*S EENTRO = 0.01457398
eigenvalues EBANDS = -567.03923703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36121130 eV
energy without entropy = -91.37578528 energy(sigma->0) = -91.36606930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3541969E-04 (-0.2200359E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0623582 magnetization
Broyden mixing:
rms(total) = 0.58749E-03 rms(broyden)= 0.58666E-03
rms(prec ) = 0.76103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9876
7.7337 4.4891 2.6120 2.6120 1.7895 0.9926 0.9926 1.4156 1.1358 1.1358
1.1179 1.1179 0.9309 0.9309 0.8084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3037.17826127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82647888
PAW double counting = 5904.46250353 -5843.01546150
entropy T*S EENTRO = 0.01456622
eigenvalues EBANDS = -567.03589969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36124672 eV
energy without entropy = -91.37581294 energy(sigma->0) = -91.36610213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9861552E-05 (-0.2844037E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0623582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.92967592
-Hartree energ DENC = -3037.17669822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82641911
PAW double counting = 5904.69171088 -5843.24473425
entropy T*S EENTRO = 0.01456996
eigenvalues EBANDS = -567.03735117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36125659 eV
energy without entropy = -91.37582655 energy(sigma->0) = -91.36611324
--------------------------------------------------------------------------------------------------------
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 -79.7045 2 -79.7131 3 -79.7176 4 -79.7663 5 -93.1364
6 -93.1396 7 -93.1579 8 -93.1631 9 -39.6799 10 -39.6604
11 -39.6923 12 -39.6401 13 -39.6886 14 -39.6881 15 -40.4765
16 -39.6915 17 -39.6835 18 -40.4811
E-fermi : -5.7243 XC(G=0): -2.5964 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3288 2.00000
2 -23.8079 2.00000
3 -23.7980 2.00000
4 -23.2542 2.00000
5 -14.3009 2.00000
6 -13.1171 2.00000
7 -13.0089 2.00000
8 -11.0737 2.00000
9 -10.2830 2.00000
10 -9.6633 2.00000
11 -9.4012 2.00000
12 -9.1810 2.00000
13 -9.1717 2.00000
14 -9.0562 2.00000
15 -8.8039 2.00000
16 -8.5042 2.00000
17 -8.1299 2.00000
18 -7.6845 2.00000
19 -7.6411 2.00000
20 -7.1762 2.00000
21 -6.9695 2.00000
22 -6.8648 2.00000
23 -6.2196 2.00257
24 -6.1782 2.00609
25 -5.8866 1.98584
26 0.1850 0.00000
27 0.3976 0.00000
28 0.5197 0.00000
29 0.5721 0.00000
30 0.7491 0.00000
31 1.2983 0.00000
32 1.4138 0.00000
33 1.5028 0.00000
34 1.5754 0.00000
35 1.7782 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3293 2.00000
2 -23.8083 2.00000
3 -23.7985 2.00000
4 -23.2548 2.00000
5 -14.3011 2.00000
6 -13.1176 2.00000
7 -13.0091 2.00000
8 -11.0743 2.00000
9 -10.2813 2.00000
10 -9.6655 2.00000
11 -9.4009 2.00000
12 -9.1823 2.00000
13 -9.1724 2.00000
14 -9.0566 2.00000
15 -8.8041 2.00000
16 -8.5046 2.00000
17 -8.1305 2.00000
18 -7.6851 2.00000
19 -7.6422 2.00000
20 -7.1775 2.00000
21 -6.9702 2.00000
22 -6.8658 2.00000
23 -6.2173 2.00270
24 -6.1775 2.00617
25 -5.8940 2.00290
26 0.3085 0.00000
27 0.3452 0.00000
28 0.5637 0.00000
29 0.6858 0.00000
30 0.7337 0.00000
31 0.9619 0.00000
32 1.4100 0.00000
33 1.5390 0.00000
34 1.6796 0.00000
35 1.7039 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3292 2.00000
2 -23.8084 2.00000
3 -23.7984 2.00000
4 -23.2547 2.00000
5 -14.3006 2.00000
6 -13.1189 2.00000
7 -13.0094 2.00000
8 -11.0732 2.00000
9 -10.2572 2.00000
10 -9.6377 2.00000
11 -9.4869 2.00000
12 -9.3061 2.00000
13 -9.1575 2.00000
14 -8.9364 2.00000
15 -8.7468 2.00000
16 -8.5050 2.00000
17 -8.1602 2.00000
18 -7.6840 2.00000
19 -7.6414 2.00000
20 -7.1780 2.00000
21 -6.9687 2.00000
22 -6.8763 2.00000
23 -6.2208 2.00250
24 -6.1805 2.00582
25 -5.8833 1.97754
26 0.2705 0.00000
27 0.4495 0.00000
28 0.4999 0.00000
29 0.6485 0.00000
30 0.9373 0.00000
31 1.0719 0.00000
32 1.2835 0.00000
33 1.4954 0.00000
34 1.6002 0.00000
35 1.7189 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3292 2.00000
2 -23.8083 2.00000
3 -23.7985 2.00000
4 -23.2548 2.00000
5 -14.3011 2.00000
6 -13.1175 2.00000
7 -13.0092 2.00000
8 -11.0742 2.00000
9 -10.2831 2.00000
10 -9.6637 2.00000
11 -9.4016 2.00000
12 -9.1817 2.00000
13 -9.1722 2.00000
14 -9.0572 2.00000
15 -8.8043 2.00000
16 -8.5037 2.00000
17 -8.1308 2.00000
18 -7.6852 2.00000
19 -7.6420 2.00000
20 -7.1776 2.00000
21 -6.9689 2.00000
22 -6.8655 2.00000
23 -6.2201 2.00254
24 -6.1799 2.00589
25 -5.8884 1.99035
26 0.2809 0.00000
27 0.4337 0.00000
28 0.5115 0.00000
29 0.6721 0.00000
30 0.7437 0.00000
31 0.8667 0.00000
32 1.3100 0.00000
33 1.5676 0.00000
34 1.6700 0.00000
35 1.7656 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3293 2.00000
2 -23.8083 2.00000
3 -23.7984 2.00000
4 -23.2548 2.00000
5 -14.3005 2.00000
6 -13.1191 2.00000
7 -13.0094 2.00000
8 -11.0731 2.00000
9 -10.2553 2.00000
10 -9.6396 2.00000
11 -9.4864 2.00000
12 -9.3059 2.00000
13 -9.1582 2.00000
14 -8.9364 2.00000
15 -8.7465 2.00000
16 -8.5048 2.00000
17 -8.1604 2.00000
18 -7.6839 2.00000
19 -7.6414 2.00000
20 -7.1783 2.00000
21 -6.9688 2.00000
22 -6.8761 2.00000
23 -6.2185 2.00263
24 -6.1786 2.00605
25 -5.8900 1.99407
26 0.3290 0.00000
27 0.5309 0.00000
28 0.5509 0.00000
29 0.6509 0.00000
30 0.9189 0.00000
31 1.0849 0.00000
32 1.2434 0.00000
33 1.4508 0.00000
34 1.5139 0.00000
35 1.5774 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3292 2.00000
2 -23.8084 2.00000
3 -23.7985 2.00000
4 -23.2547 2.00000
5 -14.3005 2.00000
6 -13.1190 2.00000
7 -13.0093 2.00000
8 -11.0732 2.00000
9 -10.2570 2.00000
10 -9.6377 2.00000
11 -9.4868 2.00000
12 -9.3060 2.00000
13 -9.1581 2.00000
14 -8.9367 2.00000
15 -8.7467 2.00000
16 -8.5040 2.00000
17 -8.1607 2.00000
18 -7.6840 2.00000
19 -7.6414 2.00000
20 -7.1781 2.00000
21 -6.9676 2.00000
22 -6.8759 2.00000
23 -6.2207 2.00251
24 -6.1813 2.00573
25 -5.8844 1.98036
26 0.3655 0.00000
27 0.3966 0.00000
28 0.5655 0.00000
29 0.6995 0.00000
30 0.9271 0.00000
31 1.0324 0.00000
32 1.2494 0.00000
33 1.3806 0.00000
34 1.5404 0.00000
35 1.7458 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3292 2.00000
2 -23.8083 2.00000
3 -23.7984 2.00000
4 -23.2548 2.00000
5 -14.3012 2.00000
6 -13.1176 2.00000
7 -13.0091 2.00000
8 -11.0743 2.00000
9 -10.2811 2.00000
10 -9.6654 2.00000
11 -9.4010 2.00000
12 -9.1824 2.00000
13 -9.1723 2.00000
14 -9.0572 2.00000
15 -8.8040 2.00000
16 -8.5035 2.00000
17 -8.1310 2.00000
18 -7.6850 2.00000
19 -7.6422 2.00000
20 -7.1779 2.00000
21 -6.9692 2.00000
22 -6.8653 2.00000
23 -6.2171 2.00272
24 -6.1784 2.00606
25 -5.8951 2.00534
26 0.2955 0.00000
27 0.4030 0.00000
28 0.5299 0.00000
29 0.7283 0.00000
30 0.8661 0.00000
31 1.0755 0.00000
32 1.1940 0.00000
33 1.4030 0.00000
34 1.6027 0.00000
35 1.7619 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3288 2.00000
2 -23.8079 2.00000
3 -23.7981 2.00000
4 -23.2544 2.00000
5 -14.3004 2.00000
6 -13.1189 2.00000
7 -13.0092 2.00000
8 -11.0727 2.00000
9 -10.2548 2.00000
10 -9.6392 2.00000
11 -9.4859 2.00000
12 -9.3055 2.00000
13 -9.1584 2.00000
14 -8.9362 2.00000
15 -8.7462 2.00000
16 -8.5035 2.00000
17 -8.1605 2.00000
18 -7.6833 2.00000
19 -7.6409 2.00000
20 -7.1778 2.00000
21 -6.9675 2.00000
22 -6.8751 2.00000
23 -6.2178 2.00267
24 -6.1791 2.00598
25 -5.8904 1.99496
26 0.3555 0.00000
27 0.4864 0.00000
28 0.5602 0.00000
29 0.6757 0.00000
30 1.0236 0.00000
31 1.2140 0.00000
32 1.2479 0.00000
33 1.4223 0.00000
34 1.5454 0.00000
35 1.6342 0.00000
--------------------------------------------------------------------------------------------------------
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
13.683 -16.766 -0.039 -0.019 0.003 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.256 0.065 -0.017 12.669 -0.087
0.003 -0.003 -0.037 0.065 -10.349 0.050 -0.087 12.794
0.049 -0.062 12.660 -0.017 0.050 -15.558 0.023 -0.067
0.024 -0.030 -0.017 12.669 -0.087 0.023 -15.570 0.117
-0.003 0.004 0.050 -0.087 12.794 -0.067 0.117 -15.738
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.135 0.065 -0.011 0.055 0.026 -0.004
0.577 0.140 0.125 0.061 -0.009 0.025 0.012 -0.002
0.135 0.125 2.261 -0.030 0.074 0.276 -0.019 0.051
0.065 0.061 -0.030 2.298 -0.125 -0.019 0.290 -0.088
-0.011 -0.009 0.074 -0.125 2.469 0.051 -0.088 0.415
0.055 0.025 0.276 -0.019 0.051 0.038 -0.006 0.015
0.026 0.012 -0.019 0.290 -0.088 -0.006 0.043 -0.025
-0.004 -0.002 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ 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 111.13602 1222.00137 -263.20983 -40.13793 -45.42269 -738.93766
Hartree 812.82758 1674.05969 550.28966 -34.99176 -28.13996 -476.71361
E(xc) -204.60417 -204.03335 -204.79545 0.03756 -0.10571 -0.67478
Local -1503.38593 -3454.72366 -874.75131 76.93852 69.29180 1189.57345
n-local 14.91330 14.26794 15.06184 -0.36177 0.34307 0.98065
augment 7.63655 6.97585 7.92615 0.00427 0.06344 0.80374
Kinetic 750.91853 731.39640 759.03025 -1.54159 3.80191 24.82890
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0250749 -2.5227110 -2.9156427 -0.0526897 -0.1681392 -0.1393138
in kB -4.8467065 -4.0418304 -4.6713766 -0.0844182 -0.2693887 -0.2232054
external PRESSURE = -4.5199712 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.183E+03 0.580E+02 0.365E+02 -.199E+03 -.657E+02 -.103E+01 0.158E+02 0.768E+01 0.788E-05 0.812E-03 0.586E-03
-.125E+03 -.447E+02 0.166E+03 0.129E+03 0.465E+02 -.184E+03 -.379E+01 -.172E+01 0.188E+02 0.277E-03 0.398E-03 -.116E-02
0.804E+02 0.586E+02 -.191E+03 -.777E+02 -.646E+02 0.210E+03 -.277E+01 0.591E+01 -.196E+02 0.304E-04 0.438E-04 0.141E-02
0.882E+02 -.156E+03 0.157E+02 -.100E+03 0.166E+03 -.238E+02 0.119E+02 -.920E+01 0.803E+01 -.214E-03 0.165E-03 0.642E-04
0.114E+03 0.139E+03 -.179E+02 -.116E+03 -.142E+03 0.178E+02 0.248E+01 0.240E+01 0.144E+00 -.194E-02 0.868E-03 0.205E-02
-.166E+03 0.806E+02 0.403E+02 0.169E+03 -.817E+02 -.402E+02 -.339E+01 0.999E+00 -.849E-01 0.149E-02 0.246E-02 -.103E-02
0.107E+03 -.917E+02 -.131E+03 -.109E+03 0.933E+02 0.133E+03 0.166E+01 -.159E+01 -.222E+01 0.341E-03 -.790E-03 -.422E-04
-.760E+02 -.155E+03 0.577E+02 0.777E+02 0.158E+03 -.585E+02 -.172E+01 -.310E+01 0.732E+00 0.887E-04 -.109E-02 -.237E-03
0.889E+01 0.412E+02 -.308E+02 -.885E+01 -.438E+02 0.328E+02 -.516E-01 0.258E+01 -.194E+01 -.136E-03 -.923E-04 0.192E-03
0.454E+02 0.154E+02 0.267E+02 -.478E+02 -.155E+02 -.287E+02 0.244E+01 0.667E-01 0.200E+01 -.203E-03 0.334E-04 0.528E-04
-.293E+02 0.260E+02 0.394E+02 0.305E+02 -.275E+02 -.420E+02 -.117E+01 0.150E+01 0.260E+01 0.155E-03 0.567E-04 -.215E-03
-.455E+02 0.825E+01 -.283E+02 0.476E+02 -.818E+01 0.307E+02 -.209E+01 -.835E-01 -.235E+01 0.151E-03 0.150E-03 0.816E-04
0.508E+02 -.164E+02 -.872E+01 -.539E+02 0.170E+02 0.842E+01 0.311E+01 -.619E+00 0.289E+00 -.411E-04 -.352E-04 0.816E-04
-.591E+01 -.240E+02 -.486E+02 0.712E+01 0.252E+02 0.513E+02 -.120E+01 -.120E+01 -.270E+01 0.269E-04 0.515E-05 0.677E-04
0.100E+01 -.132E+02 0.225E+02 0.124E+01 0.168E+02 -.259E+02 -.213E+01 -.335E+01 0.329E+01 0.639E-04 -.159E-04 0.211E-05
0.288E+01 -.324E+02 0.425E+02 -.368E+01 0.341E+02 -.451E+02 0.799E+00 -.171E+01 0.263E+01 0.404E-04 0.608E-06 -.878E-04
-.392E+02 -.328E+02 -.185E+02 0.414E+02 0.342E+02 0.202E+02 -.221E+01 -.145E+01 -.172E+01 -.130E-04 -.317E-04 0.205E-04
0.207E+02 0.520E+01 -.673E+01 -.229E+02 -.876E+01 0.102E+02 0.215E+01 0.339E+01 -.327E+01 0.441E-04 -.543E-04 0.946E-04
-----------------------------------------------------------------------------------------------
-.302E+01 -.862E+01 -.123E+02 0.639E-13 0.121E-12 -.249E-13 0.300E+01 0.861E+01 0.123E+02 0.170E-03 0.288E-02 0.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71945 2.16327 4.94079 0.069787 0.015272 -0.043997
5.68108 4.52146 4.01258 -0.034685 0.062133 0.006734
3.23244 3.49360 6.77746 0.009251 -0.042711 -0.035043
3.74690 5.78096 5.43002 0.050198 0.049190 -0.071270
3.33561 2.15453 5.82189 -0.025064 0.019825 0.050092
6.05534 2.98189 4.44481 -0.004343 -0.065702 0.014694
2.99318 5.11955 6.72849 -0.049853 0.017137 0.074552
5.10567 5.97529 4.52341 -0.010146 -0.038446 -0.016085
3.35687 0.97148 6.71551 -0.007149 -0.015116 0.020538
2.18231 2.12711 4.87942 -0.001050 -0.011195 -0.001205
6.59485 2.29162 3.24696 -0.010985 -0.001208 0.002051
7.04499 3.02282 5.55877 0.002985 -0.018047 0.007793
1.54004 5.40905 6.59319 0.011984 0.000671 -0.011766
3.55572 5.68337 7.98429 0.007091 0.004813 -0.000201
3.18666 9.04945 4.26183 0.111693 0.199031 -0.186600
4.74218 6.75794 3.31803 -0.000998 0.002269 -0.005861
6.14850 6.65751 5.33993 0.003800 -0.004459 0.018525
2.87908 8.56429 4.73319 -0.122516 -0.173455 0.177048
-----------------------------------------------------------------------------------
total drift: -0.014652 -0.005726 0.013067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3612565856 eV
energy without entropy= -91.3758265470 energy(sigma->0) = -91.36611324
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.236 2.973 0.005 4.215
3 1.238 2.970 0.005 4.212
4 1.235 2.977 0.005 4.216
5 0.673 0.956 0.305 1.934
6 0.671 0.956 0.307 1.935
7 0.673 0.958 0.307 1.938
8 0.672 0.955 0.305 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 155.172
User time (sec): 154.256
System time (sec): 0.916
Elapsed time (sec): 155.270
Maximum memory used (kb): 890728.
Average memory used (kb): N/A
Minor page faults: 162995
Major page faults: 0
Voluntary context switches: 2601