iterations/neb0_image08_iter268_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 09:00:41
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 0.473 0.219 0.494- 6 1.64 5 1.64
2 0.588 0.455 0.426- 8 1.64 6 1.64
3 0.316 0.352 0.670- 5 1.65 7 1.65
4 0.366 0.573 0.525- 7 1.64 8 1.65
5 0.332 0.216 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.295 0.453- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.299 0.516 0.663- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.509 0.597 0.445- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.334 0.100 0.670- 5 1.49
10 0.221 0.208 0.479- 5 1.49
11 0.663 0.233 0.327- 6 1.49
12 0.711 0.279 0.565- 6 1.49
13 0.154 0.551 0.658- 7 1.49
14 0.368 0.572 0.782- 7 1.49
15 0.314 0.916 0.475- 18 0.74
16 0.474 0.652 0.312- 8 1.48
17 0.595 0.688 0.524- 8 1.48
18 0.278 0.852 0.485- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473488990 0.218914860 0.493602980
0.588206050 0.454806180 0.426348160
0.315755430 0.351881470 0.670007220
0.366229800 0.573420880 0.525201200
0.332347510 0.216401900 0.578024500
0.613094710 0.294704460 0.453190230
0.298846920 0.515723610 0.662655190
0.508748060 0.596600750 0.445098220
0.334223080 0.099635270 0.670144460
0.221121020 0.208432860 0.478852510
0.663494070 0.232954670 0.327317810
0.711003060 0.278692660 0.564828080
0.154442400 0.551446730 0.658291680
0.367958520 0.571545860 0.782422040
0.313826770 0.915920030 0.474789060
0.473656140 0.651745600 0.312057940
0.595443850 0.688074470 0.523602830
0.278199790 0.851615630 0.484623640
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)
0.47348899 0.21891486 0.49360298
0.58820605 0.45480618 0.42634816
0.31575543 0.35188147 0.67000722
0.36622980 0.57342088 0.52520120
0.33234751 0.21640190 0.57802450
0.61309471 0.29470446 0.45319023
0.29884692 0.51572361 0.66265519
0.50874806 0.59660075 0.44509822
0.33422308 0.09963527 0.67014446
0.22112102 0.20843286 0.47885251
0.66349407 0.23295467 0.32731781
0.71100306 0.27869266 0.56482808
0.15444240 0.55144673 0.65829168
0.36795852 0.57154586 0.78242204
0.31382677 0.91592003 0.47478906
0.47365614 0.65174560 0.31205794
0.59544385 0.68807447 0.52360283
0.27819979 0.85161563 0.48462364
position of ions in cartesian coordinates (Angst):
4.73488990 2.18914860 4.93602980
5.88206050 4.54806180 4.26348160
3.15755430 3.51881470 6.70007220
3.66229800 5.73420880 5.25201200
3.32347510 2.16401900 5.78024500
6.13094710 2.94704460 4.53190230
2.98846920 5.15723610 6.62655190
5.08748060 5.96600750 4.45098220
3.34223080 0.99635270 6.70144460
2.21121020 2.08432860 4.78852510
6.63494070 2.32954670 3.27317810
7.11003060 2.78692660 5.64828080
1.54442400 5.51446730 6.58291680
3.67958520 5.71545860 7.82422040
3.13826770 9.15920030 4.74789060
4.73656140 6.51745600 3.12057940
5.95443850 6.88074470 5.23602830
2.78199790 8.51615630 4.84623640
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742871E+03 (-0.1428335E+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 = 1078.40318794
-Hartree energ DENC = -2869.46876606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07956522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00320428
eigenvalues EBANDS = -267.45487818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.28713119 eV
energy without entropy = 374.28392691 energy(sigma->0) = 374.28606310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3702291E+03 (-0.3579158E+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 = 1078.40318794
-Hartree energ DENC = -2869.46876606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07956522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00203901
eigenvalues EBANDS = -637.68276439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.05807972 eV
energy without entropy = 4.05604070 energy(sigma->0) = 4.05740005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1007830E+03 (-0.1004569E+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 = 1078.40318794
-Hartree energ DENC = -2869.46876606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07956522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01477543
eigenvalues EBANDS = -738.47854779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72496727 eV
energy without entropy = -96.73974270 energy(sigma->0) = -96.72989241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4543100E+01 (-0.4530540E+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 = 1078.40318794
-Hartree energ DENC = -2869.46876606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07956522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01756156
eigenvalues EBANDS = -743.02443345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26806679 eV
energy without entropy = -101.28562836 energy(sigma->0) = -101.27392065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8764319E-01 (-0.8759574E-01)
number of electron 49.9999885 magnetization
augmentation part 2.7051961 magnetization
Broyden mixing:
rms(total) = 0.22739E+01 rms(broyden)= 0.22730E+01
rms(prec ) = 0.27774E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -2869.46876606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07956522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723762
eigenvalues EBANDS = -743.11175269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35570998 eV
energy without entropy = -101.37294760 energy(sigma->0) = -101.36145586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8698379E+01 (-0.3103665E+01)
number of electron 49.9999902 magnetization
augmentation part 2.1360396 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11892E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -2971.59625083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92917198
PAW double counting = 3158.76101200 -3097.15860015
entropy T*S EENTRO = 0.01984959
eigenvalues EBANDS = -637.65085300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65733126 eV
energy without entropy = -92.67718086 energy(sigma->0) = -92.66394779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8667531E+00 (-0.1719396E+00)
number of electron 49.9999904 magnetization
augmentation part 2.0503324 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1122 1.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -2998.03954789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11536624
PAW double counting = 4875.36896763 -4813.89475231
entropy T*S EENTRO = 0.01714050
eigenvalues EBANDS = -612.39609150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79057820 eV
energy without entropy = -91.80771869 energy(sigma->0) = -91.79629169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3747926E+00 (-0.5360231E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0683877 magnetization
Broyden mixing:
rms(total) = 0.16246E+00 rms(broyden)= 0.16244E+00
rms(prec ) = 0.22087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.1963 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3013.65162087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42320570
PAW double counting = 5647.12025090 -5585.65987037
entropy T*S EENTRO = 0.01499413
eigenvalues EBANDS = -597.70108427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41578565 eV
energy without entropy = -91.43077978 energy(sigma->0) = -91.42078369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8054493E-01 (-0.1325780E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0709725 magnetization
Broyden mixing:
rms(total) = 0.42095E-01 rms(broyden)= 0.42074E-01
rms(prec ) = 0.84385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5964
2.4613 1.0986 1.0986 1.7273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3029.27384405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42334761
PAW double counting = 5947.63707295 -5886.22897072
entropy T*S EENTRO = 0.01478006
eigenvalues EBANDS = -582.94596571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33524071 eV
energy without entropy = -91.35002077 energy(sigma->0) = -91.34016740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8045228E-02 (-0.4632768E-02)
number of electron 49.9999904 magnetization
augmentation part 2.0600024 magnetization
Broyden mixing:
rms(total) = 0.30585E-01 rms(broyden)= 0.30573E-01
rms(prec ) = 0.52671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
2.5087 2.5087 0.9589 1.1743 1.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3039.34954672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81996306
PAW double counting = 5959.99292378 -5898.60028503
entropy T*S EENTRO = 0.01526084
eigenvalues EBANDS = -573.24385055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32719549 eV
energy without entropy = -91.34245633 energy(sigma->0) = -91.33228243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5020874E-02 (-0.1546283E-02)
number of electron 49.9999903 magnetization
augmentation part 2.0683933 magnetization
Broyden mixing:
rms(total) = 0.15912E-01 rms(broyden)= 0.15903E-01
rms(prec ) = 0.30344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6823
2.8549 1.9958 1.9958 0.9431 1.1520 1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3040.21517798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70604217
PAW double counting = 5874.37627965 -5812.93305725
entropy T*S EENTRO = 0.01520701
eigenvalues EBANDS = -572.31984909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33221636 eV
energy without entropy = -91.34742337 energy(sigma->0) = -91.33728536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2762586E-02 (-0.3022065E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0682960 magnetization
Broyden mixing:
rms(total) = 0.11417E-01 rms(broyden)= 0.11417E-01
rms(prec ) = 0.19219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
3.8538 2.5287 2.1508 1.1700 1.1700 0.9372 1.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3043.29704423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81612452
PAW double counting = 5898.11561997 -5836.67237495
entropy T*S EENTRO = 0.01517733
eigenvalues EBANDS = -569.35082071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33497895 eV
energy without entropy = -91.35015627 energy(sigma->0) = -91.34003805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3808156E-02 (-0.3000569E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0640185 magnetization
Broyden mixing:
rms(total) = 0.61071E-02 rms(broyden)= 0.61006E-02
rms(prec ) = 0.97741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8621
4.4011 2.5476 2.1511 1.5436 0.9795 0.9795 1.1473 1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3045.24049789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84885831
PAW double counting = 5904.39977088 -5842.96152465
entropy T*S EENTRO = 0.01526829
eigenvalues EBANDS = -567.43900118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33878710 eV
energy without entropy = -91.35405539 energy(sigma->0) = -91.34387653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3191508E-02 (-0.1000234E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0660854 magnetization
Broyden mixing:
rms(total) = 0.28462E-02 rms(broyden)= 0.28436E-02
rms(prec ) = 0.49486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9836
5.7548 2.7052 2.4279 1.7684 1.1173 1.1173 0.9232 1.0192 1.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3045.28341952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82717610
PAW double counting = 5900.96313285 -5839.52046794
entropy T*S EENTRO = 0.01530589
eigenvalues EBANDS = -567.38204513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34197861 eV
energy without entropy = -91.35728450 energy(sigma->0) = -91.34708057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1403172E-02 (-0.1844888E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0656843 magnetization
Broyden mixing:
rms(total) = 0.17058E-02 rms(broyden)= 0.17053E-02
rms(prec ) = 0.29886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9781
6.1586 2.7713 2.1627 2.1627 0.9591 0.9591 1.1697 1.1697 1.1342 1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3045.57767311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83620918
PAW double counting = 5904.22667076 -5842.78683414
entropy T*S EENTRO = 0.01530024
eigenvalues EBANDS = -567.09539385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34338178 eV
energy without entropy = -91.35868202 energy(sigma->0) = -91.34848186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1049735E-02 (-0.1478106E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0657958 magnetization
Broyden mixing:
rms(total) = 0.10773E-02 rms(broyden)= 0.10764E-02
rms(prec ) = 0.17528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0501
6.9409 3.3220 2.5383 2.0597 1.4921 1.1342 1.1342 0.9501 0.9501 1.0145
1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3045.47635992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82741496
PAW double counting = 5900.22136492 -5838.78008153
entropy T*S EENTRO = 0.01524996
eigenvalues EBANDS = -567.19035905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34443152 eV
energy without entropy = -91.35968148 energy(sigma->0) = -91.34951484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3470051E-03 (-0.3063422E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0656481 magnetization
Broyden mixing:
rms(total) = 0.97328E-03 rms(broyden)= 0.97312E-03
rms(prec ) = 0.13326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9878
7.0771 3.3755 2.5295 2.1320 1.6084 1.0197 1.0197 1.1406 1.1406 0.9544
0.9544 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3045.51535504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82979710
PAW double counting = 5901.62918059 -5840.18848234
entropy T*S EENTRO = 0.01526035
eigenvalues EBANDS = -567.15351833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34477852 eV
energy without entropy = -91.36003887 energy(sigma->0) = -91.34986531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1149070E-03 (-0.1519545E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0656776 magnetization
Broyden mixing:
rms(total) = 0.46851E-03 rms(broyden)= 0.46816E-03
rms(prec ) = 0.68332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0974
7.4466 4.2350 2.5497 2.5497 1.7765 1.1206 1.1206 1.1555 1.1555 1.2283
1.0098 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3045.48795076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82849057
PAW double counting = 5900.78416720 -5839.34322989
entropy T*S EENTRO = 0.01527944
eigenvalues EBANDS = -567.17998911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34489343 eV
energy without entropy = -91.36017286 energy(sigma->0) = -91.34998657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1267402E-03 (-0.1814714E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0656547 magnetization
Broyden mixing:
rms(total) = 0.42457E-03 rms(broyden)= 0.42433E-03
rms(prec ) = 0.55287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0390
7.5939 4.3873 2.6441 2.4485 1.9061 1.1143 1.1143 1.1488 1.1488 1.0444
1.0444 1.0534 0.9488 0.9488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3045.46688961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82774820
PAW double counting = 5900.61043371 -5839.16951340
entropy T*S EENTRO = 0.01528160
eigenvalues EBANDS = -567.20041980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34502017 eV
energy without entropy = -91.36030177 energy(sigma->0) = -91.35011404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1406499E-04 (-0.1820749E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0655887 magnetization
Broyden mixing:
rms(total) = 0.21353E-03 rms(broyden)= 0.21345E-03
rms(prec ) = 0.29645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0847
7.8247 4.6850 2.6770 2.6770 1.7857 1.2590 1.2590 1.4222 1.2355 1.2355
1.1849 1.1849 0.9287 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3045.48366724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82878791
PAW double counting = 5901.03701604 -5839.59631177
entropy T*S EENTRO = 0.01527594
eigenvalues EBANDS = -567.18447425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34503423 eV
energy without entropy = -91.36031017 energy(sigma->0) = -91.35012621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.2140692E-04 (-0.5009080E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0655339 magnetization
Broyden mixing:
rms(total) = 0.24088E-03 rms(broyden)= 0.24065E-03
rms(prec ) = 0.30833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0379
7.9039 4.8623 2.8856 2.5599 2.0087 1.9313 1.2077 1.2077 1.1104 1.1104
1.0356 1.0356 0.9422 0.9422 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3045.48663853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82893671
PAW double counting = 5900.93797570 -5839.49735432
entropy T*S EENTRO = 0.01526690
eigenvalues EBANDS = -567.18158124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34505564 eV
energy without entropy = -91.36032255 energy(sigma->0) = -91.35014461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2126983E-05 (-0.8849646E-07)
number of electron 49.9999904 magnetization
augmentation part 2.0655339 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.40318794
-Hartree energ DENC = -3045.48550308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82886999
PAW double counting = 5900.99220040 -5839.55155472
entropy T*S EENTRO = 0.01526938
eigenvalues EBANDS = -567.18267887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34505777 eV
energy without entropy = -91.36032715 energy(sigma->0) = -91.35014756
--------------------------------------------------------------------------------------------------------
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 -79.7071 2 -79.7535 3 -79.6890 4 -79.7488 5 -93.1507
6 -93.1664 7 -93.1460 8 -93.1746 9 -39.6818 10 -39.6460
11 -39.6450 12 -39.6248 13 -39.6931 14 -39.6842 15 -40.5124
16 -39.7232 17 -39.7087 18 -40.5107
E-fermi : -5.7088 XC(G=0): -2.5970 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3332 2.00000
2 -23.8101 2.00000
3 -23.7911 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.684 -16.767 -0.035 -0.021 -0.000 0.044 0.026 0.000
-16.767 20.574 0.045 0.027 0.000 -0.057 -0.034 -0.000
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-0.000 0.000 -0.037 0.060 -10.357 0.050 -0.081 12.805
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0.026 -0.034 -0.014 12.663 -0.081 0.018 -15.561 0.108
0.000 -0.000 0.050 -0.081 12.805 -0.067 0.108 -15.752
total augmentation occupancy for first ion, spin component: 1
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0.001 0.000 0.074 -0.116 2.486 0.051 -0.082 0.426
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0.000 -0.000 0.051 -0.082 0.426 0.014 -0.023 0.081
------------------------ 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 259.89506 1232.36285 -413.85679 -53.61999 -67.28814 -697.24118
Hartree 928.40779 1678.62354 438.44409 -43.23662 -44.56294 -453.66593
E(xc) -204.50927 -203.93644 -204.95887 0.05425 -0.06022 -0.59661
Local -1764.45409 -3466.79847 -618.13645 99.16244 109.10633 1127.80331
n-local 14.54187 13.55500 15.53881 -0.53950 0.03041 0.96941
augment 7.57180 7.00775 8.06536 0.02033 0.07282 0.72374
Kinetic 747.90874 728.94089 764.37277 -1.52876 2.61835 21.62033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1050443 -2.7118270 -2.9980247 0.3121440 -0.0833985 -0.3869298
in kB -4.9748316 -4.3448278 -4.8033672 0.5001100 -0.1336193 -0.6199302
external PRESSURE = -4.7076755 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.180E+03 0.636E+02 0.316E+02 -.194E+03 -.722E+02 -.815E-02 0.144E+02 0.865E+01 0.281E-04 -.498E-03 -.273E-03
-.165E+03 -.518E+02 0.114E+03 0.176E+03 0.549E+02 -.123E+03 -.108E+02 -.325E+01 0.906E+01 0.228E-03 0.107E-03 -.340E-03
0.944E+02 0.559E+02 -.188E+03 -.942E+02 -.613E+02 0.208E+03 -.292E+00 0.538E+01 -.194E+02 -.147E-03 -.540E-04 0.153E-03
0.105E+03 -.147E+03 0.473E+02 -.119E+03 0.154E+03 -.595E+02 0.144E+02 -.686E+01 0.119E+02 0.839E-04 0.311E-03 -.173E-04
0.112E+03 0.141E+03 -.161E+02 -.114E+03 -.143E+03 0.159E+02 0.250E+01 0.238E+01 0.109E+00 0.444E-03 -.376E-03 -.409E-03
-.165E+03 0.856E+02 0.397E+02 0.168E+03 -.875E+02 -.398E+02 -.294E+01 0.190E+01 -.296E-03 -.578E-03 0.623E-03 -.105E-03
0.101E+03 -.964E+02 -.134E+03 -.103E+03 0.983E+02 0.136E+03 0.104E+01 -.214E+01 -.169E+01 -.440E-04 0.421E-03 0.188E-03
-.658E+02 -.156E+03 0.739E+02 0.669E+02 0.159E+03 -.747E+02 -.130E+01 -.315E+01 0.941E+00 0.466E-03 -.681E-03 -.180E-03
0.879E+01 0.403E+02 -.317E+02 -.876E+01 -.428E+02 0.337E+02 -.430E-01 0.251E+01 -.199E+01 0.381E-05 -.713E-04 0.170E-05
0.438E+02 0.165E+02 0.284E+02 -.461E+02 -.167E+02 -.305E+02 0.234E+01 0.172E+00 0.210E+01 0.163E-04 -.251E-04 -.119E-04
-.281E+02 0.245E+02 0.411E+02 0.292E+02 -.258E+02 -.437E+02 -.107E+01 0.132E+01 0.269E+01 -.317E-04 0.134E-04 -.287E-04
-.435E+02 0.133E+02 -.287E+02 0.455E+02 -.136E+02 0.310E+02 -.206E+01 0.348E+00 -.234E+01 -.169E-04 0.346E-04 0.143E-04
0.497E+02 -.182E+02 -.114E+02 -.527E+02 0.190E+02 0.113E+02 0.309E+01 -.766E+00 0.103E+00 -.543E-05 0.235E-04 0.595E-04
-.966E+01 -.245E+02 -.484E+02 0.111E+02 0.257E+02 0.509E+02 -.146E+01 -.117E+01 -.255E+01 0.441E-06 0.582E-04 0.515E-04
-.347E+00 -.148E+02 0.908E+01 0.299E+01 0.195E+02 -.984E+01 -.248E+01 -.447E+01 0.694E+00 0.385E-04 -.163E-04 0.272E-04
0.350E+01 -.274E+02 0.473E+02 -.424E+01 0.287E+02 -.502E+02 0.781E+00 -.120E+01 0.290E+01 0.331E-04 -.993E-06 -.272E-04
-.339E+02 -.379E+02 -.163E+02 0.358E+02 0.399E+02 0.180E+02 -.187E+01 -.196E+01 -.169E+01 -.349E-04 -.128E-04 -.160E-04
0.222E+02 0.852E+01 0.248E+01 -.249E+02 -.133E+02 -.176E+01 0.250E+01 0.450E+01 -.684E+00 0.683E-04 0.302E-04 0.263E-04
-----------------------------------------------------------------------------------------------
-.231E+01 -.795E+01 -.887E+01 0.139E-12 -.870E-13 0.688E-13 0.230E+01 0.793E+01 0.887E+01 0.553E-03 -.112E-03 -.887E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73489 2.18915 4.93603 -0.106094 -0.031211 0.044362
5.88206 4.54806 4.26348 0.074546 -0.126643 -0.036002
3.15755 3.51881 6.70007 -0.021261 0.023225 -0.013945
3.66230 5.73421 5.25201 0.223252 0.139941 -0.215943
3.32348 2.16402 5.78024 0.028970 0.033890 -0.015027
6.13095 2.94704 4.53190 0.078317 -0.020088 -0.045381
2.98847 5.15724 6.62655 -0.112714 -0.172565 0.208055
5.08748 5.96601 4.45098 -0.171702 -0.029830 0.090208
3.34223 0.99635 6.70144 -0.006934 0.051836 -0.022020
2.21121 2.08433 4.78853 0.023168 -0.015271 0.052743
6.63494 2.32955 3.27318 -0.032636 0.054658 0.058657
7.11003 2.78693 5.64828 -0.038900 0.049270 -0.049175
1.54442 5.51447 6.58292 0.028638 -0.017375 0.033667
3.67959 5.71546 7.82422 -0.039037 0.007303 -0.041704
3.13827 9.15920 4.74789 0.159302 0.277115 -0.057576
4.73656 6.51746 3.12058 0.039038 0.005433 -0.049583
5.95444 6.88074 5.23603 0.034677 0.061460 0.027895
2.78200 8.51616 4.84624 -0.160629 -0.291149 0.030768
-----------------------------------------------------------------------------------
total drift: -0.006186 -0.017175 -0.002253
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3450577687 eV
energy without entropy= -91.3603271528 energy(sigma->0) = -91.35014756
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.978 0.005 4.217
2 1.233 2.983 0.004 4.220
3 1.237 2.970 0.005 4.212
4 1.237 2.973 0.005 4.215
5 0.672 0.952 0.304 1.929
6 0.670 0.952 0.308 1.931
7 0.673 0.958 0.307 1.939
8 0.673 0.956 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 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 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 157.051
User time (sec): 156.167
System time (sec): 0.884
Elapsed time (sec): 157.177
Maximum memory used (kb): 892460.
Average memory used (kb): N/A
Minor page faults: 155399
Major page faults: 0
Voluntary context switches: 2381