./iterations/neb0_image02_iter277_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 09:25:57
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 0.455 0.268 0.486- 5 1.63 6 1.64
2 0.536 0.494 0.366- 6 1.64 8 1.65
3 0.312 0.358 0.697- 5 1.64 7 1.66
4 0.253 0.612 0.609- 18 0.97 7 1.66
5 0.325 0.241 0.583- 9 1.49 10 1.50 1 1.63 3 1.64
6 0.584 0.350 0.427- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.240 0.503 0.734- 13 1.49 14 1.49 4 1.66 3 1.66
8 0.566 0.656 0.357- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.347 0.111 0.652- 5 1.49
10 0.203 0.238 0.496- 5 1.50
11 0.643 0.268 0.318- 6 1.49
12 0.682 0.374 0.538- 6 1.49
13 0.094 0.484 0.754- 7 1.49
14 0.311 0.553 0.855- 7 1.49
15 0.439 0.720 0.315- 8 1.48
16 0.674 0.685 0.258- 8 1.49
17 0.604 0.708 0.491- 8 1.50
18 0.341 0.649 0.594- 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)
0.454748620 0.268041310 0.486483030
0.536469150 0.494107250 0.365541280
0.311665280 0.357569320 0.697222410
0.253152300 0.612003750 0.609441660
0.325393140 0.241361870 0.582815850
0.584321000 0.350157770 0.427480270
0.240169670 0.503113730 0.733860620
0.565523810 0.655864110 0.356641250
0.347459430 0.110687120 0.651627840
0.203451980 0.237963890 0.496062860
0.642773150 0.268123460 0.318221510
0.681766790 0.373984000 0.538154810
0.094081280 0.483533250 0.754280010
0.311049000 0.553141720 0.855001290
0.438579810 0.720316380 0.314717250
0.673650100 0.685146110 0.258295390
0.604405670 0.708137370 0.491460730
0.341426260 0.649265830 0.593749650
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)
0.45474862 0.26804131 0.48648303
0.53646915 0.49410725 0.36554128
0.31166528 0.35756932 0.69722241
0.25315230 0.61200375 0.60944166
0.32539314 0.24136187 0.58281585
0.58432100 0.35015777 0.42748027
0.24016967 0.50311373 0.73386062
0.56552381 0.65586411 0.35664125
0.34745943 0.11068712 0.65162784
0.20345198 0.23796389 0.49606286
0.64277315 0.26812346 0.31822151
0.68176679 0.37398400 0.53815481
0.09408128 0.48353325 0.75428001
0.31104900 0.55314172 0.85500129
0.43857981 0.72031638 0.31471725
0.67365010 0.68514611 0.25829539
0.60440567 0.70813737 0.49146073
0.34142626 0.64926583 0.59374965
position of ions in cartesian coordinates (Angst):
4.54748620 2.68041310 4.86483030
5.36469150 4.94107250 3.65541280
3.11665280 3.57569320 6.97222410
2.53152300 6.12003750 6.09441660
3.25393140 2.41361870 5.82815850
5.84321000 3.50157770 4.27480270
2.40169670 5.03113730 7.33860620
5.65523810 6.55864110 3.56641250
3.47459430 1.10687120 6.51627840
2.03451980 2.37963890 4.96062860
6.42773150 2.68123460 3.18221510
6.81766790 3.73984000 5.38154810
0.94081280 4.83533250 7.54280010
3.11049000 5.53141720 8.55001290
4.38579810 7.20316380 3.14717250
6.73650100 6.85146110 2.58295390
6.04405670 7.08137370 4.91460730
3.41426260 6.49265830 5.93749650
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1347
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3652974E+03 (-0.1429368E+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 = 825.06369586
-Hartree energ DENC = -2620.41990470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76674315
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00988168
eigenvalues EBANDS = -271.82803874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.29743187 eV
energy without entropy = 365.30731355 energy(sigma->0) = 365.30072577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3643065E+03 (-0.3527891E+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 = 825.06369586
-Hartree energ DENC = -2620.41990470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76674315
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145785
eigenvalues EBANDS = -636.14586530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.99094485 eV
energy without entropy = 0.98948700 energy(sigma->0) = 0.99045890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9667486E+02 (-0.9634438E+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 = 825.06369586
-Hartree energ DENC = -2620.41990470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76674315
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02107402
eigenvalues EBANDS = -732.84034031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68391400 eV
energy without entropy = -95.70498802 energy(sigma->0) = -95.69093867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4531801E+01 (-0.4521002E+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 = 825.06369586
-Hartree energ DENC = -2620.41990470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76674315
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02649909
eigenvalues EBANDS = -737.37756676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21571538 eV
energy without entropy = -100.24221447 energy(sigma->0) = -100.22454841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8998042E-01 (-0.8994726E-01)
number of electron 49.9999931 magnetization
augmentation part 2.6692452 magnetization
Broyden mixing:
rms(total) = 0.22168E+01 rms(broyden)= 0.22158E+01
rms(prec ) = 0.27288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2620.41990470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76674315
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02615133
eigenvalues EBANDS = -737.46719943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30569580 eV
energy without entropy = -100.33184713 energy(sigma->0) = -100.31441291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8646831E+01 (-0.3099972E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1049468 magnetization
Broyden mixing:
rms(total) = 0.11681E+01 rms(broyden)= 0.11677E+01
rms(prec ) = 0.13007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
1.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2723.48182453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54442605
PAW double counting = 3097.32785301 -3035.73431922
entropy T*S EENTRO = 0.02303895
eigenvalues EBANDS = -631.03688618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65886486 eV
energy without entropy = -91.68190382 energy(sigma->0) = -91.66654451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8137438E+00 (-0.1811051E+00)
number of electron 49.9999943 magnetization
augmentation part 2.0178346 magnetization
Broyden mixing:
rms(total) = 0.48432E+00 rms(broyden)= 0.48425E+00
rms(prec ) = 0.59016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
1.1429 1.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2749.46432659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62728870
PAW double counting = 4711.60478960 -4650.11424767
entropy T*S EENTRO = 0.01944217
eigenvalues EBANDS = -606.21691436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84512109 eV
energy without entropy = -90.86456327 energy(sigma->0) = -90.85160182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3783594E+00 (-0.5534510E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0413680 magnetization
Broyden mixing:
rms(total) = 0.16958E+00 rms(broyden)= 0.16957E+00
rms(prec ) = 0.22938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.2013 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2764.18459114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85820206
PAW double counting = 5412.89487070 -5351.40250645
entropy T*S EENTRO = 0.01784297
eigenvalues EBANDS = -592.34942691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46676172 eV
energy without entropy = -90.48460469 energy(sigma->0) = -90.47270937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8408854E-01 (-0.1351348E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0444468 magnetization
Broyden mixing:
rms(total) = 0.42753E-01 rms(broyden)= 0.42730E-01
rms(prec ) = 0.83517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
2.4059 1.1034 1.1034 1.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2780.12261552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89913966
PAW double counting = 5721.73355577 -5660.29668357
entropy T*S EENTRO = 0.01699076
eigenvalues EBANDS = -577.31190732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38267317 eV
energy without entropy = -90.39966393 energy(sigma->0) = -90.38833676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4137048E-02 (-0.4846733E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0336317 magnetization
Broyden mixing:
rms(total) = 0.32508E-01 rms(broyden)= 0.32494E-01
rms(prec ) = 0.53507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
2.2692 2.2692 0.9132 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2788.89534059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27759208
PAW double counting = 5760.28497452 -5698.86223094
entropy T*S EENTRO = 0.01645958
eigenvalues EBANDS = -568.89883782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37853612 eV
energy without entropy = -90.39499570 energy(sigma->0) = -90.38402265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3605558E-02 (-0.7385011E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0363588 magnetization
Broyden mixing:
rms(total) = 0.12800E-01 rms(broyden)= 0.12799E-01
rms(prec ) = 0.31235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
2.6580 1.9565 1.0192 1.1847 1.2320 1.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2789.34217334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20575864
PAW double counting = 5706.23774730 -5644.78194173
entropy T*S EENTRO = 0.01612878
eigenvalues EBANDS = -568.41650839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38214168 eV
energy without entropy = -90.39827046 energy(sigma->0) = -90.38751794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3437985E-02 (-0.7598984E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0410167 magnetization
Broyden mixing:
rms(total) = 0.14112E-01 rms(broyden)= 0.14101E-01
rms(prec ) = 0.24056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
2.6105 2.6105 0.9671 1.1304 1.1304 1.0507 1.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2791.65762637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27377601
PAW double counting = 5704.43786140 -5642.96836943
entropy T*S EENTRO = 0.01569976
eigenvalues EBANDS = -566.18576810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38557967 eV
energy without entropy = -90.40127943 energy(sigma->0) = -90.39081292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2211732E-02 (-0.2086456E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0388035 magnetization
Broyden mixing:
rms(total) = 0.78324E-02 rms(broyden)= 0.78301E-02
rms(prec ) = 0.14937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
3.0887 2.5479 1.9417 0.9355 1.0873 1.0873 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2792.58621405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27040965
PAW double counting = 5689.98988336 -5628.52011911
entropy T*S EENTRO = 0.01569358
eigenvalues EBANDS = -565.25629188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38779140 eV
energy without entropy = -90.40348498 energy(sigma->0) = -90.39302259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3076153E-02 (-0.1431962E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0373185 magnetization
Broyden mixing:
rms(total) = 0.69959E-02 rms(broyden)= 0.69928E-02
rms(prec ) = 0.10352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6932
4.2906 2.4171 2.4171 1.1431 1.1431 1.0800 0.8885 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2794.01106228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30727142
PAW double counting = 5699.83427257 -5638.36476620
entropy T*S EENTRO = 0.01554609
eigenvalues EBANDS = -563.87097620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39086755 eV
energy without entropy = -90.40641364 energy(sigma->0) = -90.39604958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1674788E-02 (-0.3253526E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0364030 magnetization
Broyden mixing:
rms(total) = 0.59795E-02 rms(broyden)= 0.59787E-02
rms(prec ) = 0.83324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7185
4.8688 2.5027 2.5027 1.0286 1.0286 1.2895 1.0922 1.0922 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2794.55537323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32124166
PAW double counting = 5703.03182389 -5641.56440164
entropy T*S EENTRO = 0.01546106
eigenvalues EBANDS = -563.34014113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39254234 eV
energy without entropy = -90.40800340 energy(sigma->0) = -90.39769603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1316043E-02 (-0.9812004E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0385529 magnetization
Broyden mixing:
rms(total) = 0.30711E-02 rms(broyden)= 0.30648E-02
rms(prec ) = 0.44784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
6.0232 2.8588 2.5482 1.7930 1.0078 1.0078 1.0913 1.0913 0.9572 0.9572
0.8943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2794.47019294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30606277
PAW double counting = 5696.98620377 -5635.51427573
entropy T*S EENTRO = 0.01543316
eigenvalues EBANDS = -563.41593646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39385838 eV
energy without entropy = -90.40929154 energy(sigma->0) = -90.39900277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7660361E-03 (-0.1338079E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0386625 magnetization
Broyden mixing:
rms(total) = 0.34552E-02 rms(broyden)= 0.34549E-02
rms(prec ) = 0.43134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
6.3725 3.0237 2.4182 2.1279 1.0033 1.0033 1.1421 1.1421 0.9410 0.9410
0.9619 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2794.49749173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30265691
PAW double counting = 5696.93542785 -5635.46359230
entropy T*S EENTRO = 0.01545163
eigenvalues EBANDS = -563.38592383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39462442 eV
energy without entropy = -90.41007604 energy(sigma->0) = -90.39977496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3272865E-03 (-0.6038218E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0387365 magnetization
Broyden mixing:
rms(total) = 0.22279E-02 rms(broyden)= 0.22276E-02
rms(prec ) = 0.28401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9202
6.8033 3.6014 2.5526 2.2751 1.7253 1.0482 1.0482 1.0931 1.0931 0.9762
0.9762 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2794.43482408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29784288
PAW double counting = 5698.05601814 -5636.58323332
entropy T*S EENTRO = 0.01544833
eigenvalues EBANDS = -563.44505070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39495170 eV
energy without entropy = -90.41040003 energy(sigma->0) = -90.40010115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1644925E-03 (-0.1147488E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0378952 magnetization
Broyden mixing:
rms(total) = 0.91882E-03 rms(broyden)= 0.91623E-03
rms(prec ) = 0.11541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9132
7.2565 3.8842 2.6260 2.2751 1.7005 1.0434 1.0434 1.0589 1.0589 1.0878
1.0878 0.9825 0.8644 0.8152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2794.51077913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30304447
PAW double counting = 5701.85681426 -5640.38546153
entropy T*S EENTRO = 0.01545663
eigenvalues EBANDS = -563.37303796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39511620 eV
energy without entropy = -90.41057283 energy(sigma->0) = -90.40026841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3782413E-04 (-0.8708097E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0378823 magnetization
Broyden mixing:
rms(total) = 0.86853E-03 rms(broyden)= 0.86845E-03
rms(prec ) = 0.10516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9127
7.3831 3.8838 2.5516 2.5516 1.8913 1.0766 1.0766 1.0875 1.0875 1.2524
1.1252 1.1252 0.9415 0.8286 0.8286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2794.50121335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30272948
PAW double counting = 5701.25205565 -5639.78076358
entropy T*S EENTRO = 0.01546363
eigenvalues EBANDS = -563.38227290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39515402 eV
energy without entropy = -90.41061765 energy(sigma->0) = -90.40030856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3632658E-04 (-0.8410356E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0379011 magnetization
Broyden mixing:
rms(total) = 0.49898E-03 rms(broyden)= 0.49884E-03
rms(prec ) = 0.62324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9440
7.5940 4.2656 2.8021 2.8021 1.9309 1.4703 1.0798 1.0798 1.1472 1.1472
1.1385 1.1385 0.9287 0.8783 0.8783 0.8229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2794.49098617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30249418
PAW double counting = 5700.05699792 -5638.58577511
entropy T*S EENTRO = 0.01546631
eigenvalues EBANDS = -563.39223453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39519035 eV
energy without entropy = -90.41065665 energy(sigma->0) = -90.40034578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7603945E-05 (-0.5694635E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0379011 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.06369586
-Hartree energ DENC = -2794.47914642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30183059
PAW double counting = 5699.64290451 -5638.17147210
entropy T*S EENTRO = 0.01545665
eigenvalues EBANDS = -563.40361824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39519795 eV
energy without entropy = -90.41065460 energy(sigma->0) = -90.40035017
--------------------------------------------------------------------------------------------------------
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 -79.6431 2 -79.7532 3 -79.6076 4 -79.6652 5 -93.0391
6 -93.1459 7 -93.0353 8 -92.8702 9 -39.5372 10 -39.5286
11 -39.6613 12 -39.6586 13 -39.7068 14 -39.6494 15 -39.8238
16 -39.8656 17 -39.8756 18 -43.9971
E-fermi : -5.7756 XC(G=0): -2.6812 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
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-16.756 20.560 0.034 0.024 -0.001 -0.043 -0.030 0.001
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.000 0.065 -0.095 0.399 0.019 -0.027 0.074
------------------------ 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 20.87723 815.96591 -11.78152 10.15677 -157.39683 -605.96106
Hartree 751.14440 1281.33198 762.00747 -23.33054 -90.42476 -425.41741
E(xc) -204.03396 -203.52172 -204.28184 0.14724 -0.18478 -0.35518
Local -1345.51840 -2657.64997 -1342.22381 23.35666 239.44614 1014.65117
n-local 16.94028 16.30852 16.45709 0.41190 -0.17869 -0.44083
augment 6.80798 6.84590 8.00797 -0.61488 0.41506 0.69762
Kinetic 742.72859 730.06534 761.13628 -10.23337 8.36126 16.72685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5208263 -3.1209816 -3.1453227 -0.1062282 0.0373871 -0.0988384
in kB -5.6409880 -5.0003659 -5.0393647 -0.1701964 0.0599008 -0.1583566
external PRESSURE = -5.2269062 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
-----------------------------------------------------------------------------------------------
-.313E+02 0.150E+03 0.600E+02 0.316E+02 -.161E+03 -.677E+02 0.970E-02 0.112E+02 0.754E+01 0.116E-05 -.622E-03 0.469E-03
-.166E+02 -.434E+02 0.122E+03 0.118E+01 0.396E+02 -.133E+03 0.155E+02 0.376E+01 0.108E+02 0.106E-02 0.545E-03 0.469E-03
0.147E+02 0.686E+02 -.160E+03 -.394E+01 -.726E+02 0.176E+03 -.110E+02 0.448E+01 -.158E+02 0.389E-03 -.520E-03 0.557E-03
0.111E+03 -.155E+03 0.479E+02 -.146E+03 0.161E+03 -.654E+02 0.343E+02 -.588E+01 0.177E+02 -.784E-03 0.927E-03 -.282E-03
0.927E+02 0.147E+03 -.622E+00 -.951E+02 -.149E+03 0.398E+00 0.225E+01 0.226E+01 0.101E+00 -.681E-04 -.449E-04 0.593E-03
-.153E+03 0.666E+02 0.276E+02 0.157E+03 -.676E+02 -.275E+02 -.408E+01 0.667E+00 0.785E-01 0.359E-03 -.540E-03 0.398E-03
0.862E+02 -.434E+02 -.140E+03 -.874E+02 0.452E+02 0.143E+03 0.142E+01 -.212E+01 -.232E+01 0.468E-04 0.298E-03 -.482E-03
-.486E+02 -.142E+03 0.435E+02 0.487E+02 0.145E+03 -.436E+02 -.586E-01 -.305E+01 0.106E+00 0.147E-03 0.747E-03 0.314E-04
0.135E+01 0.456E+02 -.217E+02 -.924E+00 -.482E+02 0.231E+02 -.470E+00 0.275E+01 -.145E+01 -.200E-04 -.138E-03 0.102E-03
0.436E+02 0.176E+02 0.257E+02 -.461E+02 -.177E+02 -.274E+02 0.252E+01 0.798E-01 0.182E+01 -.991E-04 -.618E-04 0.469E-04
-.291E+02 0.291E+02 0.346E+02 0.304E+02 -.309E+02 -.370E+02 -.125E+01 0.177E+01 0.236E+01 0.873E-04 -.168E-03 -.969E-04
-.430E+02 0.143E+01 -.280E+02 0.450E+02 -.941E+00 0.303E+02 -.204E+01 -.478E+00 -.232E+01 0.115E-03 -.225E-04 0.160E-03
0.476E+02 0.829E+00 -.191E+02 -.507E+02 -.122E+01 0.195E+02 0.313E+01 0.416E+00 -.438E+00 -.118E-03 0.966E-05 0.129E-04
-.104E+02 -.190E+02 -.445E+02 0.119E+02 0.200E+02 0.470E+02 -.150E+01 -.105E+01 -.257E+01 0.422E-04 0.817E-04 0.651E-04
0.241E+02 -.292E+02 0.207E+02 -.268E+02 0.307E+02 -.216E+02 0.272E+01 -.136E+01 0.904E+00 -.459E-04 0.136E-03 -.414E-05
-.301E+02 -.188E+02 0.280E+02 0.323E+02 0.194E+02 -.300E+02 -.226E+01 -.618E+00 0.207E+01 0.603E-04 0.103E-03 -.870E-04
-.202E+02 -.279E+02 -.255E+02 0.210E+02 0.289E+02 0.282E+02 -.822E+00 -.108E+01 -.273E+01 -.132E-05 0.102E-03 0.110E-03
-.700E+02 -.563E+02 0.121E+02 0.774E+02 0.596E+02 -.136E+02 -.742E+01 -.332E+01 0.153E+01 -.534E-03 -.979E-04 0.114E-03
-----------------------------------------------------------------------------------------------
-.310E+02 -.840E+01 -.173E+02 0.142E-13 0.497E-13 -.746E-13 0.309E+02 0.839E+01 0.173E+02 0.642E-03 0.734E-03 0.218E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54749 2.68041 4.86483 0.314907 0.159387 -0.200877
5.36469 4.94107 3.65541 0.044901 -0.029311 -0.017094
3.11665 3.57569 6.97222 -0.211767 0.419486 0.212009
2.53152 6.12004 6.09442 -0.027502 -0.098009 0.113109
3.25393 2.41362 5.82816 -0.084974 -0.263587 -0.122050
5.84321 3.50158 4.27480 -0.179462 -0.265687 0.157830
2.40170 5.03114 7.33861 0.193759 -0.262128 -0.136123
5.65524 6.55864 3.56641 -0.046345 0.012279 0.006339
3.47459 1.10687 6.51628 -0.040584 0.109022 -0.018002
2.03452 2.37964 4.96063 0.073630 0.019454 0.092474
6.42773 2.68123 3.18222 -0.001115 0.007735 0.014676
6.81767 3.73984 5.38155 -0.015307 0.007324 -0.030302
0.94081 4.83533 7.54280 0.060731 0.030137 -0.018533
3.11049 5.53142 8.55001 -0.047322 -0.026269 0.009681
4.38580 7.20316 3.14717 -0.058802 0.099371 -0.048029
6.73650 6.85146 2.58295 0.014876 0.008636 0.014106
6.04406 7.08137 4.91461 0.021229 0.002130 0.000745
3.41426 6.49266 5.93750 -0.010853 0.070030 -0.029959
-----------------------------------------------------------------------------------
total drift: -0.014514 -0.009533 -0.000804
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3951979518 eV
energy without entropy= -90.4106546038 energy(sigma->0) = -90.40035017
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.219
2 1.235 2.975 0.005 4.215
3 1.237 2.967 0.005 4.210
4 1.247 2.939 0.011 4.197
5 0.670 0.958 0.312 1.940
6 0.669 0.956 0.308 1.933
7 0.675 0.953 0.290 1.918
8 0.688 0.983 0.205 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 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.72 1.14 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.720
User time (sec): 158.848
System time (sec): 0.872
Elapsed time (sec): 159.894
Maximum memory used (kb): 887452.
Average memory used (kb): N/A
Minor page faults: 176986
Major page faults: 0
Voluntary context switches: 2217