iterations/neb0_image03_iter143_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:09:16
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 0.463 0.251 0.490- 6 1.64 5 1.64
2 0.525 0.490 0.380- 6 1.63 8 1.65
3 0.314 0.352 0.695- 5 1.64 7 1.65
4 0.325 0.605 0.602- 18 0.97 7 1.65
5 0.326 0.235 0.581- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.583 0.346 0.432- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.266 0.508 0.722- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.551 0.652 0.372- 15 1.48 16 1.48 17 1.49 2 1.65
9 0.335 0.103 0.651- 5 1.49
10 0.208 0.240 0.490- 5 1.50
11 0.644 0.273 0.318- 6 1.49
12 0.682 0.372 0.540- 6 1.49
13 0.117 0.518 0.725- 7 1.49
14 0.325 0.545 0.853- 7 1.48
15 0.421 0.715 0.337- 8 1.48
16 0.650 0.679 0.265- 8 1.48
17 0.604 0.708 0.499- 8 1.49
18 0.272 0.682 0.579- 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)
0.462639220 0.251368620 0.490484980
0.524929080 0.489501950 0.379913610
0.313765070 0.352023040 0.695144310
0.325331020 0.604513790 0.602274910
0.326459050 0.234625350 0.580942220
0.582751150 0.346260790 0.431846670
0.265941390 0.507523280 0.722322130
0.550527090 0.652279800 0.371870350
0.334730380 0.103242060 0.651143840
0.207906940 0.239712420 0.489503090
0.644477540 0.272608330 0.317987260
0.682346190 0.371650110 0.540086170
0.116982020 0.517851400 0.724575810
0.324885270 0.545347050 0.852632580
0.420639510 0.714703160 0.337447130
0.649732680 0.678855830 0.264850150
0.604374810 0.708493880 0.498566110
0.271667760 0.681957170 0.579466520
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)
0.46263922 0.25136862 0.49048498
0.52492908 0.48950195 0.37991361
0.31376507 0.35202304 0.69514431
0.32533102 0.60451379 0.60227491
0.32645905 0.23462535 0.58094222
0.58275115 0.34626079 0.43184667
0.26594139 0.50752328 0.72232213
0.55052709 0.65227980 0.37187035
0.33473038 0.10324206 0.65114384
0.20790694 0.23971242 0.48950309
0.64447754 0.27260833 0.31798726
0.68234619 0.37165011 0.54008617
0.11698202 0.51785140 0.72457581
0.32488527 0.54534705 0.85263258
0.42063951 0.71470316 0.33744713
0.64973268 0.67885583 0.26485015
0.60437481 0.70849388 0.49856611
0.27166776 0.68195717 0.57946652
position of ions in cartesian coordinates (Angst):
4.62639220 2.51368620 4.90484980
5.24929080 4.89501950 3.79913610
3.13765070 3.52023040 6.95144310
3.25331020 6.04513790 6.02274910
3.26459050 2.34625350 5.80942220
5.82751150 3.46260790 4.31846670
2.65941390 5.07523280 7.22322130
5.50527090 6.52279800 3.71870350
3.34730380 1.03242060 6.51143840
2.07906940 2.39712420 4.89503090
6.44477540 2.72608330 3.17987260
6.82346190 3.71650110 5.40086170
1.16982020 5.17851400 7.24575810
3.24885270 5.45347050 8.52632580
4.20639510 7.14703160 3.37447130
6.49732680 6.78855830 2.64850150
6.04374810 7.08493880 4.98566110
2.71667760 6.81957170 5.79466520
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4059 (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 : 632
total energy-change (2. order) : 0.3657280E+03 (-0.1432221E+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 = 919.80205709
-Hartree energ DENC = -2713.84903730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88930787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00206342
eigenvalues EBANDS = -272.83704566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.72803658 eV
energy without entropy = 365.73010000 energy(sigma->0) = 365.72872439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3635761E+03 (-0.3513701E+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 = 919.80205709
-Hartree energ DENC = -2713.84903730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88930787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00335930
eigenvalues EBANDS = -636.41855278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.15195217 eV
energy without entropy = 2.14859288 energy(sigma->0) = 2.15083241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9824917E+02 (-0.9792874E+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 = 919.80205709
-Hartree energ DENC = -2713.84903730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88930787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02474013
eigenvalues EBANDS = -734.68910709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09722131 eV
energy without entropy = -96.12196143 energy(sigma->0) = -96.10546802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4128035E+01 (-0.4118200E+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 = 919.80205709
-Hartree energ DENC = -2713.84903730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88930787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02883329
eigenvalues EBANDS = -738.82123535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22525640 eV
energy without entropy = -100.25408969 energy(sigma->0) = -100.23486750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7842780E-01 (-0.7840114E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6693919 magnetization
Broyden mixing:
rms(total) = 0.22239E+01 rms(broyden)= 0.22228E+01
rms(prec ) = 0.27353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2713.84903730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88930787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02844493
eigenvalues EBANDS = -738.89927479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30368420 eV
energy without entropy = -100.33212913 energy(sigma->0) = -100.31316584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8603406E+01 (-0.3077520E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1075681 magnetization
Broyden mixing:
rms(total) = 0.11671E+01 rms(broyden)= 0.11667E+01
rms(prec ) = 0.13035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
1.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2817.09765285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61823756
PAW double counting = 3107.17900799 -3045.59051339
entropy T*S EENTRO = 0.02652502
eigenvalues EBANDS = -632.27309114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70027852 eV
energy without entropy = -91.72680354 energy(sigma->0) = -91.70912020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8477210E+00 (-0.1822702E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0215887 magnetization
Broyden mixing:
rms(total) = 0.48349E+00 rms(broyden)= 0.48342E+00
rms(prec ) = 0.59309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
1.1362 1.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2843.94899166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72792202
PAW double counting = 4733.66759172 -4672.19090044
entropy T*S EENTRO = 0.02674266
eigenvalues EBANDS = -606.57213011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85255752 eV
energy without entropy = -90.87930018 energy(sigma->0) = -90.86147174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4025034E+00 (-0.5718507E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0447476 magnetization
Broyden mixing:
rms(total) = 0.16625E+00 rms(broyden)= 0.16623E+00
rms(prec ) = 0.23236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.1882 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2859.56185596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98761210
PAW double counting = 5457.32869944 -5395.85762067
entropy T*S EENTRO = 0.02643734
eigenvalues EBANDS = -591.81053465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45005412 eV
energy without entropy = -90.47649146 energy(sigma->0) = -90.45886656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9583276E-01 (-0.1296174E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0480175 magnetization
Broyden mixing:
rms(total) = 0.44432E-01 rms(broyden)= 0.44407E-01
rms(prec ) = 0.92176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
2.3298 1.1242 1.1242 1.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2875.75179276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00456169
PAW double counting = 5755.05251928 -5693.63633602
entropy T*S EENTRO = 0.02544778
eigenvalues EBANDS = -576.48582961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35422135 eV
energy without entropy = -90.37966913 energy(sigma->0) = -90.36270394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8133842E-02 (-0.4139435E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0389152 magnetization
Broyden mixing:
rms(total) = 0.33273E-01 rms(broyden)= 0.33259E-01
rms(prec ) = 0.62427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.1063 2.1063 0.9086 1.1163 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2883.30799044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32377863
PAW double counting = 5787.89154263 -5726.48783584
entropy T*S EENTRO = 0.02569651
eigenvalues EBANDS = -569.22848729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34608751 eV
energy without entropy = -90.37178402 energy(sigma->0) = -90.35465301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3227186E-02 (-0.7361120E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0421669 magnetization
Broyden mixing:
rms(total) = 0.12679E-01 rms(broyden)= 0.12667E-01
rms(prec ) = 0.36660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
2.6495 2.2672 0.9992 0.9992 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2885.73139458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32647455
PAW double counting = 5744.06086327 -5682.62450193
entropy T*S EENTRO = 0.02631553
eigenvalues EBANDS = -566.84427981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34931470 eV
energy without entropy = -90.37563022 energy(sigma->0) = -90.35808654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2087280E-02 (-0.3514048E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0417797 magnetization
Broyden mixing:
rms(total) = 0.11062E-01 rms(broyden)= 0.11060E-01
rms(prec ) = 0.24493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
2.8804 2.6692 1.2196 1.2196 0.9757 1.0469 1.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2888.90962737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42533046
PAW double counting = 5744.93394549 -5683.49113310
entropy T*S EENTRO = 0.02607734
eigenvalues EBANDS = -563.77320309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35140198 eV
energy without entropy = -90.37747932 energy(sigma->0) = -90.36009442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.5168974E-02 (-0.2351141E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0425393 magnetization
Broyden mixing:
rms(total) = 0.82749E-02 rms(broyden)= 0.82708E-02
rms(prec ) = 0.14595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
3.5696 2.4501 2.3179 0.9263 1.1138 1.1138 0.9866 0.9866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2890.49330038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41842327
PAW double counting = 5724.30753178 -5662.85149562
entropy T*S EENTRO = 0.02590238
eigenvalues EBANDS = -562.20084066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35657095 eV
energy without entropy = -90.38247333 energy(sigma->0) = -90.36520508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3601202E-02 (-0.9208878E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0408876 magnetization
Broyden mixing:
rms(total) = 0.43477E-02 rms(broyden)= 0.43461E-02
rms(prec ) = 0.78789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7779
4.6864 2.6554 2.1739 1.2458 0.9400 1.1226 1.1226 1.0270 1.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2891.76766447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45738624
PAW double counting = 5737.43904509 -5675.98574656
entropy T*S EENTRO = 0.02595169
eigenvalues EBANDS = -560.96635243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36017215 eV
energy without entropy = -90.38612384 energy(sigma->0) = -90.36882272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2248360E-02 (-0.3765756E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0411398 magnetization
Broyden mixing:
rms(total) = 0.20386E-02 rms(broyden)= 0.20361E-02
rms(prec ) = 0.43982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8279
5.5263 2.6798 2.3779 1.4509 1.0208 1.0208 0.9555 1.0445 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2891.90544941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44577590
PAW double counting = 5730.96098172 -5669.50621175
entropy T*S EENTRO = 0.02599917
eigenvalues EBANDS = -560.82072443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36242051 eV
energy without entropy = -90.38841968 energy(sigma->0) = -90.37108690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1535883E-02 (-0.1278987E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0412439 magnetization
Broyden mixing:
rms(total) = 0.16655E-02 rms(broyden)= 0.16653E-02
rms(prec ) = 0.28923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9013
6.0139 2.9426 2.5612 1.7410 1.0499 1.0499 1.1987 1.1987 0.9095 1.1244
1.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2891.98734817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44414230
PAW double counting = 5732.93602013 -5671.48156913
entropy T*S EENTRO = 0.02600655
eigenvalues EBANDS = -560.73841637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36395639 eV
energy without entropy = -90.38996294 energy(sigma->0) = -90.37262524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9255731E-03 (-0.1230644E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0411890 magnetization
Broyden mixing:
rms(total) = 0.93739E-03 rms(broyden)= 0.93689E-03
rms(prec ) = 0.14364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9680
6.6723 3.3922 2.4235 2.4235 1.3729 1.0386 1.0386 0.9202 1.0929 1.0929
1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2892.01253540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44169857
PAW double counting = 5733.47583369 -5672.02183561
entropy T*S EENTRO = 0.02600127
eigenvalues EBANDS = -560.71125277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36488197 eV
energy without entropy = -90.39088324 energy(sigma->0) = -90.37354906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.2873431E-03 (-0.3337144E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0412875 magnetization
Broyden mixing:
rms(total) = 0.88009E-03 rms(broyden)= 0.87975E-03
rms(prec ) = 0.11806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9978
7.2090 3.8230 2.5472 2.2739 1.3102 1.3102 1.0457 1.0457 1.1303 1.1303
1.2095 0.9406 0.9959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2891.94012031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43694795
PAW double counting = 5732.32767149 -5670.87317195
entropy T*S EENTRO = 0.02598385
eigenvalues EBANDS = -560.77968862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36516931 eV
energy without entropy = -90.39115316 energy(sigma->0) = -90.37383059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7018299E-04 (-0.1485758E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0413300 magnetization
Broyden mixing:
rms(total) = 0.47000E-03 rms(broyden)= 0.46966E-03
rms(prec ) = 0.65777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
7.3407 3.9214 2.4799 2.4799 1.2884 1.2884 1.1874 1.1874 0.9737 0.9017
1.0871 1.0871 1.0158 1.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2891.94614939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43748793
PAW double counting = 5732.62089614 -5671.16633657
entropy T*S EENTRO = 0.02599444
eigenvalues EBANDS = -560.77434034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36523949 eV
energy without entropy = -90.39123394 energy(sigma->0) = -90.37390431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.5487232E-04 (-0.1007495E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0412807 magnetization
Broyden mixing:
rms(total) = 0.37715E-03 rms(broyden)= 0.37691E-03
rms(prec ) = 0.50014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0214
7.6904 4.4684 2.7488 2.4814 2.0504 1.2367 1.2367 1.0318 1.0318 1.1358
1.1358 0.9028 0.9851 1.0925 1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2891.95231070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43803575
PAW double counting = 5732.64843607 -5671.19402020
entropy T*S EENTRO = 0.02600447
eigenvalues EBANDS = -560.76864805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36529437 eV
energy without entropy = -90.39129884 energy(sigma->0) = -90.37396252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.3532278E-04 (-0.7007188E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0412240 magnetization
Broyden mixing:
rms(total) = 0.27377E-03 rms(broyden)= 0.27360E-03
rms(prec ) = 0.35525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
7.7176 4.5827 2.7533 2.4758 2.0117 1.1690 1.1690 1.0036 1.0036 1.2373
1.0912 1.0912 0.9391 0.9391 0.9801 0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2891.95587968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43862485
PAW double counting = 5732.97714638 -5671.52282201
entropy T*S EENTRO = 0.02600143
eigenvalues EBANDS = -560.76560895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36532969 eV
energy without entropy = -90.39133112 energy(sigma->0) = -90.37399683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5756035E-05 (-0.1771236E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0412240 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.80205709
-Hartree energ DENC = -2891.95460985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43852730
PAW double counting = 5732.89139720 -5671.43703974
entropy T*S EENTRO = 0.02599944
eigenvalues EBANDS = -560.76681808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36533544 eV
energy without entropy = -90.39133488 energy(sigma->0) = -90.37400192
--------------------------------------------------------------------------------------------------------
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 -79.6708 2 -79.5691 3 -79.6508 4 -79.6675 5 -93.1327
6 -93.0248 7 -92.9679 8 -92.6022 9 -39.6724 10 -39.6242
11 -39.5726 12 -39.5621 13 -39.5331 14 -39.4515 15 -39.6419
16 -39.5496 17 -39.6084 18 -44.0726
E-fermi : -5.7323 XC(G=0): -2.6512 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2567 2.00000
2 -23.9819 2.00000
3 -23.6365 2.00000
4 -23.3117 2.00000
5 -14.0277 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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--------------------------------------------------------------------------------------------------------
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
13.678 -16.759 -0.038 -0.015 0.007 0.048 0.019 -0.009
-16.759 20.565 0.048 0.019 -0.010 -0.061 -0.024 0.012
-0.038 0.048 -10.249 0.024 -0.046 12.660 -0.032 0.062
-0.015 0.019 0.024 -10.255 0.066 -0.032 12.668 -0.088
0.007 -0.010 -0.046 0.066 -10.328 0.062 -0.088 12.766
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total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.132 0.052 -0.024 0.053 0.021 -0.010
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-0.010 -0.005 0.064 -0.091 0.395 0.018 -0.025 0.072
------------------------ 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 -92.00643 1024.57648 -12.77005 -10.84683 -142.74169 -649.30351
Hartree 679.70779 1429.73785 782.49971 -3.30682 -75.40497 -471.04539
E(xc) -204.33258 -203.46134 -204.47421 -0.08674 -0.20522 -0.35813
Local -1174.34230 -2999.66812 -1363.65946 5.90624 207.55371 1109.06211
n-local 16.05164 16.96029 16.68802 -0.29115 -0.17134 0.53222
augment 7.72543 5.99150 7.99393 0.59981 0.54995 0.31450
Kinetic 756.65769 715.39606 763.87734 7.82128 10.08371 10.65112
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0057035 -2.9342047 -2.3116683 -0.2042013 -0.3358511 -0.1470917
in kB -4.8156700 -4.7011162 -3.7037025 -0.3271667 -0.5380930 -0.2356670
external PRESSURE = -4.4068296 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
-----------------------------------------------------------------------------------------------
-.447E+02 0.173E+03 0.553E+02 0.477E+02 -.189E+03 -.614E+02 -.318E+01 0.156E+02 0.624E+01 0.401E-03 -.447E-03 0.302E-04
-.197E+02 -.409E+02 0.132E+03 0.282E+01 0.380E+02 -.141E+03 0.169E+02 0.287E+01 0.886E+01 -.160E-03 0.272E-03 0.130E-03
0.457E+02 0.798E+02 -.168E+03 -.386E+02 -.870E+02 0.186E+03 -.712E+01 0.730E+01 -.177E+02 0.635E-04 -.469E-03 0.593E-03
0.687E+01 -.141E+03 0.134E+02 0.264E+02 0.128E+03 -.269E+02 -.332E+02 0.130E+02 0.134E+02 0.124E-02 0.138E-03 -.515E-03
0.102E+03 0.144E+03 0.140E+01 -.105E+03 -.146E+03 -.183E+01 0.263E+01 0.221E+01 0.315E+00 -.596E-03 0.407E-03 0.111E-02
-.161E+03 0.639E+02 0.376E+02 0.165E+03 -.640E+02 -.376E+02 -.373E+01 -.505E-01 0.142E+00 0.577E-03 0.320E-03 -.246E-03
0.995E+02 -.586E+02 -.138E+03 -.102E+03 0.610E+02 0.140E+03 0.193E+01 -.260E+01 -.242E+01 0.553E-03 -.641E-03 -.522E-03
-.513E+02 -.144E+03 0.506E+02 0.522E+02 0.148E+03 -.512E+02 -.104E+01 -.359E+01 0.675E+00 -.850E-04 0.759E-04 0.140E-03
0.626E+01 0.449E+02 -.219E+02 -.607E+01 -.476E+02 0.233E+02 -.183E+00 0.278E+01 -.149E+01 -.488E-04 -.982E-04 0.478E-04
0.445E+02 0.153E+02 0.271E+02 -.469E+02 -.152E+02 -.290E+02 0.245E+01 -.102E+00 0.190E+01 -.122E-03 -.307E-04 0.199E-04
-.307E+02 0.264E+02 0.367E+02 0.319E+02 -.279E+02 -.391E+02 -.131E+01 0.157E+01 0.242E+01 0.110E-03 -.115E-03 -.225E-04
-.456E+02 0.114E+01 -.270E+02 0.477E+02 -.649E+00 0.293E+02 -.208E+01 -.530E+00 -.227E+01 0.968E-04 -.313E-04 0.972E-05
0.495E+02 -.841E+01 -.139E+02 -.526E+02 0.858E+01 0.139E+02 0.311E+01 -.203E+00 -.642E-01 -.553E-04 -.397E-04 -.728E-05
-.710E+01 -.169E+02 -.474E+02 0.843E+01 0.178E+02 0.504E+02 -.130E+01 -.823E+00 -.284E+01 0.441E-04 0.819E-06 0.147E-04
0.251E+02 -.304E+02 0.227E+02 -.279E+02 0.318E+02 -.234E+02 0.277E+01 -.130E+01 0.743E+00 0.257E-04 0.871E-04 0.651E-04
-.294E+02 -.192E+02 0.313E+02 0.316E+02 0.198E+02 -.338E+02 -.210E+01 -.559E+00 0.226E+01 0.212E-04 0.101E-03 -.171E-04
-.258E+02 -.291E+02 -.232E+02 0.270E+02 0.303E+02 0.259E+02 -.112E+01 -.119E+01 -.267E+01 -.651E-04 0.810E-04 -.582E-05
0.575E+02 -.879E+02 0.219E+02 -.619E+02 0.947E+02 -.241E+02 0.443E+01 -.671E+01 0.213E+01 0.297E-03 -.242E-03 0.685E-04
-----------------------------------------------------------------------------------------------
0.221E+02 -.276E+02 -.966E+01 -.426E-13 0.853E-13 0.284E-13 -.221E+02 0.276E+02 0.965E+01 0.229E-02 -.629E-03 0.895E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62639 2.51369 4.90485 -0.134069 -0.011951 0.066692
5.24929 4.89502 3.79914 0.017984 0.053575 -0.075330
3.13765 3.52023 6.95144 -0.030663 0.170370 -0.100042
3.25331 6.04514 6.02275 0.056323 0.067678 -0.079605
3.26459 2.34625 5.80942 -0.000614 -0.039385 -0.105964
5.82751 3.46261 4.31847 0.173047 -0.172943 0.074117
2.65941 5.07523 7.22322 -0.082024 -0.214287 0.201455
5.50527 6.52280 3.71870 -0.115068 -0.118586 -0.004051
3.34730 1.03242 6.51144 0.009432 0.097086 -0.028326
2.07907 2.39712 4.89503 0.091979 0.003863 0.064706
6.44478 2.72608 3.17987 -0.042281 0.026578 0.021727
6.82346 3.71650 5.40086 0.008650 -0.035478 0.023995
1.16982 5.17851 7.24576 0.010416 -0.037533 -0.011467
3.24885 5.45347 8.52633 0.028845 0.005812 0.121398
4.20640 7.14703 3.37447 -0.080281 0.144648 -0.030004
6.49733 6.78856 2.64850 0.099956 0.067803 -0.169628
6.04375 7.08494 4.98566 -0.001337 -0.025146 0.115995
2.71668 6.81957 5.79467 -0.010297 0.017895 -0.085668
-----------------------------------------------------------------------------------
total drift: -0.003556 -0.019324 -0.013063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3653354450 eV
energy without entropy= -90.3913348821 energy(sigma->0) = -90.37400192
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.216
2 1.235 2.976 0.005 4.216
3 1.236 2.970 0.005 4.211
4 1.244 2.951 0.011 4.206
5 0.670 0.952 0.305 1.927
6 0.670 0.963 0.314 1.947
7 0.675 0.962 0.299 1.936
8 0.688 0.982 0.204 1.875
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.392
User time (sec): 158.556
System time (sec): 0.836
Elapsed time (sec): 159.760
Maximum memory used (kb): 892260.
Average memory used (kb): N/A
Minor page faults: 171854
Major page faults: 0
Voluntary context switches: 4536