./iterations/neb0_image04_iter130_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 02:32:41
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 0.466 0.240 0.489- 5 1.64 6 1.65
2 0.526 0.490 0.408- 6 1.64 8 1.66
3 0.315 0.354 0.681- 7 1.63 5 1.65
4 0.334 0.602 0.575- 18 0.97 7 1.65
5 0.328 0.228 0.575- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.587 0.342 0.441- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.276 0.511 0.701- 14 1.48 13 1.48 3 1.63 4 1.65
8 0.535 0.655 0.402- 16 1.48 17 1.49 15 1.50 2 1.66
9 0.331 0.102 0.655- 5 1.49
10 0.209 0.229 0.483- 5 1.50
11 0.645 0.279 0.319- 6 1.49
12 0.687 0.354 0.551- 6 1.49
13 0.128 0.527 0.703- 7 1.48
14 0.341 0.557 0.826- 7 1.48
15 0.409 0.736 0.398- 8 1.50
16 0.595 0.686 0.270- 8 1.48
17 0.619 0.704 0.515- 8 1.49
18 0.281 0.675 0.540- 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)
0.466184650 0.240172200 0.488898700
0.526119140 0.490170660 0.407772760
0.314653420 0.354093130 0.680712190
0.334018220 0.601628480 0.575349060
0.327505880 0.228045750 0.575033250
0.586590620 0.341632340 0.440885210
0.275565430 0.511432720 0.701068280
0.534866160 0.655452850 0.401850860
0.331491450 0.102264840 0.654837780
0.209381940 0.229259330 0.483246390
0.644633300 0.279305200 0.318957240
0.686612430 0.354237160 0.550814360
0.128126300 0.527290030 0.702625640
0.340521440 0.557154020 0.826026890
0.408857850 0.736109290 0.398102590
0.594880570 0.685846800 0.269765120
0.619085080 0.703717910 0.514836110
0.280992160 0.674705200 0.540275580
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)
0.46618465 0.24017220 0.48889870
0.52611914 0.49017066 0.40777276
0.31465342 0.35409313 0.68071219
0.33401822 0.60162848 0.57534906
0.32750588 0.22804575 0.57503325
0.58659062 0.34163234 0.44088521
0.27556543 0.51143272 0.70106828
0.53486616 0.65545285 0.40185086
0.33149145 0.10226484 0.65483778
0.20938194 0.22925933 0.48324639
0.64463330 0.27930520 0.31895724
0.68661243 0.35423716 0.55081436
0.12812630 0.52729003 0.70262564
0.34052144 0.55715402 0.82602689
0.40885785 0.73610929 0.39810259
0.59488057 0.68584680 0.26976512
0.61908508 0.70371791 0.51483611
0.28099216 0.67470520 0.54027558
position of ions in cartesian coordinates (Angst):
4.66184650 2.40172200 4.88898700
5.26119140 4.90170660 4.07772760
3.14653420 3.54093130 6.80712190
3.34018220 6.01628480 5.75349060
3.27505880 2.28045750 5.75033250
5.86590620 3.41632340 4.40885210
2.75565430 5.11432720 7.01068280
5.34866160 6.55452850 4.01850860
3.31491450 1.02264840 6.54837780
2.09381940 2.29259330 4.83246390
6.44633300 2.79305200 3.18957240
6.86612430 3.54237160 5.50814360
1.28126300 5.27290030 7.02625640
3.40521440 5.57154020 8.26026890
4.08857850 7.36109290 3.98102590
5.94880570 6.85846800 2.69765120
6.19085080 7.03717910 5.14836110
2.80992160 6.74705200 5.40275580
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3695276E+03 (-0.1431416E+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 = 1024.85487807
-Hartree energ DENC = -2817.96249682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13943525
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00143454
eigenvalues EBANDS = -270.22756408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.52763586 eV
energy without entropy = 369.52907041 energy(sigma->0) = 369.52811404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3649469E+03 (-0.3517917E+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 = 1024.85487807
-Hartree energ DENC = -2817.96249682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13943525
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00180832
eigenvalues EBANDS = -635.17772096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.58072184 eV
energy without entropy = 4.57891352 energy(sigma->0) = 4.58011907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1000556E+03 (-0.9972680E+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 = 1024.85487807
-Hartree energ DENC = -2817.96249682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13943525
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02426416
eigenvalues EBANDS = -735.25573991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47484126 eV
energy without entropy = -95.49910542 energy(sigma->0) = -95.48292931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4476533E+01 (-0.4465196E+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 = 1024.85487807
-Hartree energ DENC = -2817.96249682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13943525
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03584080
eigenvalues EBANDS = -739.74384949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95137421 eV
energy without entropy = -99.98721500 energy(sigma->0) = -99.96332114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8701073E-01 (-0.8696513E-01)
number of electron 49.9999943 magnetization
augmentation part 2.6732208 magnetization
Broyden mixing:
rms(total) = 0.22224E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2817.96249682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13943525
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03508100
eigenvalues EBANDS = -739.83010042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03838493 eV
energy without entropy = -100.07346593 energy(sigma->0) = -100.05007860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8568474E+01 (-0.3021148E+01)
number of electron 49.9999951 magnetization
augmentation part 2.1177789 magnetization
Broyden mixing:
rms(total) = 0.11605E+01 rms(broyden)= 0.11601E+01
rms(prec ) = 0.12973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
1.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2920.81323989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.80800280
PAW double counting = 3104.51301010 -3042.92352685
entropy T*S EENTRO = 0.02824964
eigenvalues EBANDS = -633.57243607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.46991101 eV
energy without entropy = -91.49816065 energy(sigma->0) = -91.47932756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8574593E+00 (-0.1769155E+00)
number of electron 49.9999953 magnetization
augmentation part 2.0307507 magnetization
Broyden mixing:
rms(total) = 0.48007E+00 rms(broyden)= 0.48000E+00
rms(prec ) = 0.58913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.1312 1.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2948.02782299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92702974
PAW double counting = 4728.86105744 -4667.39609650
entropy T*S EENTRO = 0.02905127
eigenvalues EBANDS = -607.49569993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61245169 eV
energy without entropy = -90.64150296 energy(sigma->0) = -90.62213544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4000980E+00 (-0.5587407E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0517936 magnetization
Broyden mixing:
rms(total) = 0.16401E+00 rms(broyden)= 0.16399E+00
rms(prec ) = 0.22941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.1749 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2963.95043555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19002900
PAW double counting = 5453.82929424 -5392.37285259
entropy T*S EENTRO = 0.02920258
eigenvalues EBANDS = -592.42762065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21235373 eV
energy without entropy = -90.24155630 energy(sigma->0) = -90.22208792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9369751E-01 (-0.1308213E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0554113 magnetization
Broyden mixing:
rms(total) = 0.43891E-01 rms(broyden)= 0.43869E-01
rms(prec ) = 0.90803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
2.3564 1.1157 1.1157 1.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2980.07429062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18324304
PAW double counting = 5734.05713171 -5672.65206811
entropy T*S EENTRO = 0.02622146
eigenvalues EBANDS = -577.14892296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11865622 eV
energy without entropy = -90.14487768 energy(sigma->0) = -90.12739670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8369063E-02 (-0.4354883E-02)
number of electron 49.9999953 magnetization
augmentation part 2.0459270 magnetization
Broyden mixing:
rms(total) = 0.33442E-01 rms(broyden)= 0.33428E-01
rms(prec ) = 0.60973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
2.2209 2.2209 0.9631 1.1850 1.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2988.27799728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52456093
PAW double counting = 5767.42926344 -5706.03710308
entropy T*S EENTRO = 0.02507906
eigenvalues EBANDS = -569.26411949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11028715 eV
energy without entropy = -90.13536622 energy(sigma->0) = -90.11864684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5124596E-02 (-0.1696992E-02)
number of electron 49.9999953 magnetization
augmentation part 2.0532303 magnetization
Broyden mixing:
rms(total) = 0.19209E-01 rms(broyden)= 0.19196E-01
rms(prec ) = 0.38052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
2.5005 2.3403 0.9828 0.9828 1.1097 1.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2990.34283468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48049485
PAW double counting = 5704.10764010 -5642.67128077
entropy T*S EENTRO = 0.02696411
eigenvalues EBANDS = -567.20642462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11541175 eV
energy without entropy = -90.14237586 energy(sigma->0) = -90.12439979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.6694833E-03 (-0.4934276E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0504362 magnetization
Broyden mixing:
rms(total) = 0.14344E-01 rms(broyden)= 0.14342E-01
rms(prec ) = 0.27032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
2.6452 2.6452 0.9228 1.1686 1.1686 1.0704 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2993.22969623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59097423
PAW double counting = 5720.06032079 -5658.62780992
entropy T*S EENTRO = 0.02604783
eigenvalues EBANDS = -564.42594720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11608123 eV
energy without entropy = -90.14212907 energy(sigma->0) = -90.12476384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4309185E-02 (-0.7689791E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0479429 magnetization
Broyden mixing:
rms(total) = 0.11607E-01 rms(broyden)= 0.11593E-01
rms(prec ) = 0.19338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
2.9846 2.3320 1.6845 1.1819 1.1819 0.9541 0.9409 0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2994.82369921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60624188
PAW double counting = 5711.07828021 -5649.63762826
entropy T*S EENTRO = 0.02362370
eigenvalues EBANDS = -562.85723801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12039042 eV
energy without entropy = -90.14401412 energy(sigma->0) = -90.12826499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2471184E-02 (-0.1218818E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0480764 magnetization
Broyden mixing:
rms(total) = 0.84340E-02 rms(broyden)= 0.84327E-02
rms(prec ) = 0.13482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6699
4.1452 2.4216 2.2880 1.1724 1.1724 0.9219 0.9861 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2995.82331946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63000512
PAW double counting = 5714.44750047 -5653.00417924
entropy T*S EENTRO = 0.02311997
eigenvalues EBANDS = -561.88601772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12286160 eV
energy without entropy = -90.14598157 energy(sigma->0) = -90.13056826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2354322E-02 (-0.7566487E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0482650 magnetization
Broyden mixing:
rms(total) = 0.31348E-02 rms(broyden)= 0.31300E-02
rms(prec ) = 0.68099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7816
5.1536 2.7130 2.2023 1.5744 1.1484 1.1484 0.9491 0.9491 0.9890 0.9890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2996.47430869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63447820
PAW double counting = 5710.01443796 -5648.57030449
entropy T*S EENTRO = 0.02253048
eigenvalues EBANDS = -561.24207866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12521593 eV
energy without entropy = -90.14774641 energy(sigma->0) = -90.13272609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2391311E-02 (-0.3911487E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0484417 magnetization
Broyden mixing:
rms(total) = 0.36113E-02 rms(broyden)= 0.36056E-02
rms(prec ) = 0.59682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7716
5.3706 2.6111 2.6111 1.7124 0.9855 0.9855 1.1224 1.1224 1.0474 1.0474
0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2996.53519344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62436056
PAW double counting = 5708.50907448 -5647.06520597
entropy T*S EENTRO = 0.02147671
eigenvalues EBANDS = -561.17214884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12760724 eV
energy without entropy = -90.14908395 energy(sigma->0) = -90.13476614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.7526582E-03 (-0.1630016E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0485823 magnetization
Broyden mixing:
rms(total) = 0.32773E-02 rms(broyden)= 0.32718E-02
rms(prec ) = 0.56399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7457
5.4536 2.9044 2.7577 1.7244 1.0234 1.0234 1.1611 1.1611 1.2226 1.0058
0.7555 0.7555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2996.58476367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62482288
PAW double counting = 5709.72173734 -5648.27781530
entropy T*S EENTRO = 0.02020458
eigenvalues EBANDS = -561.12257498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12835989 eV
energy without entropy = -90.14856447 energy(sigma->0) = -90.13509475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2027341E-03 (-0.2197862E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0485620 magnetization
Broyden mixing:
rms(total) = 0.27637E-02 rms(broyden)= 0.27610E-02
rms(prec ) = 0.51134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7101
5.4831 3.0416 2.7335 1.6828 1.3839 1.1661 1.1661 0.9601 0.8583 0.9766
0.9766 0.9015 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2996.58645940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62466505
PAW double counting = 5710.24197742 -5648.79820569
entropy T*S EENTRO = 0.01951057
eigenvalues EBANDS = -561.12007983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12856263 eV
energy without entropy = -90.14807319 energy(sigma->0) = -90.13506615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3635252E-04 (-0.2574916E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0485363 magnetization
Broyden mixing:
rms(total) = 0.24015E-02 rms(broyden)= 0.24011E-02
rms(prec ) = 0.48352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7914
5.4528 3.5922 2.7318 1.8123 1.8123 1.3909 1.3909 1.0202 1.0202 1.1829
1.1829 0.9599 0.7653 0.7653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2996.58075266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62406363
PAW double counting = 5710.46668873 -5649.02276973
entropy T*S EENTRO = 0.01936404
eigenvalues EBANDS = -561.12522226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12859898 eV
energy without entropy = -90.14796302 energy(sigma->0) = -90.13505366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1631060E-03 (-0.1740803E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0482232 magnetization
Broyden mixing:
rms(total) = 0.54203E-02 rms(broyden)= 0.54170E-02
rms(prec ) = 0.75568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
5.1720 4.0682 2.7701 2.1387 2.1387 1.0416 1.0416 1.1976 1.1976 1.1793
1.1793 0.9610 0.7401 0.7401 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2996.57825261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62448656
PAW double counting = 5712.58607879 -5651.14252462
entropy T*S EENTRO = 0.01812667
eigenvalues EBANDS = -561.12670615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12876209 eV
energy without entropy = -90.14688876 energy(sigma->0) = -90.13480431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1211238E-06 (-0.4425171E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0482232 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.85487807
-Hartree energ DENC = -2996.58017999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62454265
PAW double counting = 5712.57677859 -5651.13323015
entropy T*S EENTRO = 0.01821346
eigenvalues EBANDS = -561.12491579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12876197 eV
energy without entropy = -90.14697543 energy(sigma->0) = -90.13483312
--------------------------------------------------------------------------------------------------------
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 -79.6374 2 -79.4703 3 -79.6643 4 -79.8010 5 -93.1229
6 -93.0424 7 -93.0205 8 -92.5916 9 -39.6585 10 -39.6106
11 -39.5947 12 -39.5732 13 -39.6499 14 -39.5876 15 -39.5669
16 -39.2775 17 -39.5352 18 -44.1678
E-fermi : -5.6543 XC(G=0): -2.6134 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3739 2.00000
2 -23.9762 2.00000
3 -23.6029 2.00000
4 -23.2431 2.00000
5 -14.0753 2.00000
6 -13.3253 2.00000
7 -12.6687 2.00000
8 -11.5305 2.00000
9 -10.4536 2.00000
10 -10.0119 2.00000
11 -9.3745 2.00000
12 -9.2619 2.00000
13 -8.9010 2.00000
14 -8.8840 2.00000
15 -8.2926 2.00000
16 -8.1126 2.00000
17 -7.9142 2.00000
18 -7.3384 2.00000
19 -7.2271 2.00000
20 -6.9378 2.00000
21 -6.7645 2.00000
22 -6.2933 2.00006
23 -6.1303 2.00389
24 -6.0436 2.01893
25 -5.8128 1.97619
26 -0.0408 0.00000
27 0.2469 0.00000
28 0.4925 0.00000
29 0.6494 0.00000
30 0.8766 0.00000
31 1.2453 0.00000
32 1.3413 0.00000
33 1.5372 0.00000
34 1.6132 0.00000
35 1.7500 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3744 2.00000
2 -23.9768 2.00000
3 -23.6033 2.00000
4 -23.2435 2.00000
5 -14.0756 2.00000
6 -13.3257 2.00000
7 -12.6690 2.00000
8 -11.5312 2.00000
9 -10.4524 2.00000
10 -10.0130 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
13.671 -16.751 -0.042 -0.019 0.011 0.052 0.024 -0.013
-16.751 20.554 0.053 0.024 -0.014 -0.067 -0.031 0.017
-0.042 0.053 -10.247 0.020 -0.047 12.657 -0.027 0.063
-0.019 0.024 0.020 -10.241 0.061 -0.027 12.649 -0.081
0.011 -0.014 -0.047 0.061 -10.326 0.063 -0.081 12.763
0.052 -0.067 12.657 -0.027 0.063 -15.552 0.036 -0.085
0.024 -0.031 -0.027 12.649 -0.081 0.036 -15.542 0.109
-0.013 0.017 0.063 -0.081 12.763 -0.085 0.109 -15.695
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.145 0.066 -0.037 0.059 0.027 -0.015
0.574 0.140 0.135 0.062 -0.034 0.027 0.012 -0.007
0.145 0.135 2.287 -0.040 0.091 0.292 -0.027 0.064
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-0.015 -0.007 0.064 -0.083 0.400 0.018 -0.023 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 -2.12093 1188.22940 -161.25576 -34.08613 -134.08204 -674.00865
Hartree 758.41164 1577.42206 660.44138 -15.18672 -72.50403 -490.68012
E(xc) -204.41510 -203.56063 -204.57370 -0.07521 -0.24921 -0.43850
Local -1341.51725 -3311.34591 -1093.64682 40.93689 195.86412 1154.93080
n-local 15.13910 16.65347 16.16700 -1.06825 0.01116 1.36119
augment 7.76027 6.08561 8.08371 0.69002 0.59075 0.13611
Kinetic 757.19435 714.87214 765.70152 9.25039 10.05372 7.19885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0148754 -4.1108011 -1.5496085 0.4609925 -0.3155341 -1.5003152
in kB -3.2281876 -6.5862323 -2.4827476 0.7385917 -0.5055415 -2.4037711
external PRESSURE = -4.0990559 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
-----------------------------------------------------------------------------------------------
-.507E+02 0.187E+03 0.651E+02 0.551E+02 -.204E+03 -.730E+02 -.433E+01 0.170E+02 0.783E+01 -.396E-01 0.969E-02 0.384E-01
-.535E+02 -.403E+02 0.127E+03 0.403E+02 0.379E+02 -.133E+03 0.132E+02 0.240E+01 0.516E+01 -.349E-01 0.206E-01 0.258E-01
0.622E+02 0.778E+02 -.175E+03 -.566E+02 -.853E+02 0.191E+03 -.548E+01 0.723E+01 -.166E+02 -.155E-01 0.212E-01 0.260E-01
0.361E+02 -.136E+03 -.213E+00 -.409E+01 0.124E+03 -.931E+01 -.320E+02 0.123E+02 0.966E+01 -.168E-01 -.228E-02 0.307E-01
0.109E+03 0.148E+03 -.346E+01 -.111E+03 -.150E+03 0.301E+01 0.215E+01 0.233E+01 0.523E+00 -.286E-01 0.296E-01 0.419E-01
-.169E+03 0.625E+02 0.449E+02 0.172E+03 -.631E+02 -.450E+02 -.380E+01 0.793E+00 0.116E+00 0.275E-02 0.129E-02 0.104E-01
0.995E+02 -.678E+02 -.145E+03 -.102E+03 0.700E+02 0.147E+03 0.208E+01 -.215E+01 -.193E+01 -.634E-03 -.319E-02 -.406E-02
-.531E+02 -.146E+03 0.553E+02 0.559E+02 0.151E+03 -.573E+02 -.269E+01 -.490E+01 0.189E+01 -.197E-01 0.162E-01 0.151E-01
0.786E+01 0.435E+02 -.252E+02 -.774E+01 -.461E+02 0.268E+02 -.870E-01 0.267E+01 -.171E+01 -.368E-02 0.309E-02 0.342E-02
0.446E+02 0.164E+02 0.273E+02 -.469E+02 -.164E+02 -.293E+02 0.247E+01 -.231E-01 0.191E+01 -.844E-03 0.308E-02 0.535E-02
-.305E+02 0.230E+02 0.400E+02 0.318E+02 -.242E+02 -.427E+02 -.122E+01 0.135E+01 0.261E+01 0.174E-02 -.805E-03 -.266E-02
-.462E+02 0.456E+01 -.274E+02 0.483E+02 -.431E+01 0.297E+02 -.209E+01 -.269E+00 -.232E+01 0.175E-02 0.135E-02 0.528E-02
0.507E+02 -.106E+02 -.145E+02 -.540E+02 0.109E+02 0.146E+02 0.315E+01 -.320E+00 -.267E-01 0.702E-02 -.123E-03 0.173E-02
-.885E+01 -.195E+02 -.487E+02 0.103E+02 0.205E+02 0.515E+02 -.143E+01 -.101E+01 -.271E+01 -.523E-02 -.200E-02 -.593E-02
0.199E+02 -.373E+02 0.206E+02 -.224E+02 0.388E+02 -.209E+02 0.246E+01 -.170E+01 0.127E+00 -.501E-02 -.262E-02 0.508E-02
-.206E+02 -.209E+02 0.392E+02 0.221E+02 0.216E+02 -.421E+02 -.121E+01 -.637E+00 0.281E+01 -.636E-03 0.156E-02 -.194E-02
-.334E+02 -.279E+02 -.220E+02 0.352E+02 0.290E+02 0.243E+02 -.174E+01 -.100E+01 -.237E+01 -.240E-02 0.356E-03 0.414E-02
0.623E+02 -.837E+02 0.327E+02 -.668E+02 0.901E+02 -.359E+02 0.439E+01 -.637E+01 0.320E+01 0.798E-02 -.169E-01 0.117E-01
-----------------------------------------------------------------------------------------------
0.263E+02 -.278E+02 -.835E+01 -.426E-13 0.000E+00 0.426E-13 -.262E+02 0.278E+02 0.815E+01 -.152E+00 0.802E-01 0.211E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66185 2.40172 4.88899 0.022210 -0.006489 -0.038136
5.26119 4.90171 4.07773 -0.019021 -0.007988 -0.165006
3.14653 3.54093 6.80712 0.086309 -0.168170 -0.090214
3.34018 6.01628 5.75349 -0.006977 -0.015859 0.166866
3.27506 2.28046 5.75033 -0.139967 0.105672 0.118626
5.86591 3.41632 4.40885 -0.168068 0.159537 0.011513
2.75565 5.11433 7.01068 -0.165488 0.040782 0.171721
5.34866 6.55453 4.01851 0.077798 -0.110255 -0.090068
3.31491 1.02265 6.54838 0.034880 0.063527 -0.042919
2.09382 2.29259 4.83246 0.120041 -0.004604 0.000822
6.44633 2.79305 3.18957 0.034314 0.081914 -0.011881
6.86612 3.54237 5.50814 0.019652 -0.026150 -0.017691
1.28126 5.27290 7.02626 -0.179149 0.009446 0.106054
3.40521 5.57154 8.26027 -0.002377 -0.048262 0.132302
4.08858 7.36109 3.98103 0.023293 -0.186794 -0.110552
5.94881 6.85847 2.69765 0.326966 0.071483 -0.130956
6.19085 7.03718 5.14836 0.026873 0.059160 -0.019720
2.80992 6.74705 5.40276 -0.091289 -0.016953 0.009240
-----------------------------------------------------------------------------------
total drift: -0.002714 0.001651 0.008189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1287619660 eV
energy without entropy= -90.1469754309 energy(sigma->0) = -90.13483312
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.231 2.978 0.004 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.957 0.010 4.212
5 0.671 0.953 0.305 1.929
6 0.669 0.953 0.308 1.931
7 0.676 0.971 0.306 1.952
8 0.682 0.964 0.205 1.852
9 0.152 0.001 0.000 0.153
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 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.376
User time (sec): 156.604
System time (sec): 0.772
Elapsed time (sec): 157.528
Maximum memory used (kb): 888516.
Average memory used (kb): N/A
Minor page faults: 97065
Major page faults: 0
Voluntary context switches: 3040