./iterations/neb0_image09_iter51_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 2024.09.29 22:51:07
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 0.212 0.494- 6 1.64 5 1.65
2 0.560 0.452 0.402- 8 1.64 6 1.65
3 0.330 0.355 0.675- 5 1.64 7 1.65
4 0.368 0.586 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.296 0.516 0.669- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.341 0.103 0.683- 5 1.49
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.325- 6 1.48
12 0.702 0.308 0.556- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.75
16 0.478 0.677 0.329- 8 1.48
17 0.610 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.75
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)
0.472525510 0.211789080 0.494003770
0.560032270 0.451821840 0.402112650
0.329630430 0.354981160 0.674576530
0.367988350 0.586039120 0.538292340
0.336017660 0.216303340 0.586499040
0.602870740 0.298689200 0.445095960
0.296164740 0.516486910 0.669478640
0.506553840 0.598917450 0.451245600
0.340832730 0.103042620 0.682576600
0.217561470 0.208769200 0.495994690
0.658451720 0.231491000 0.325120690
0.702365590 0.307826310 0.555878170
0.149616990 0.538210720 0.656191510
0.350527570 0.576781080 0.794083750
0.323566030 0.877722360 0.413106750
0.477767890 0.676966840 0.328540740
0.610149250 0.664195130 0.536261190
0.307463400 0.852484600 0.481999360
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)
0.47252551 0.21178908 0.49400377
0.56003227 0.45182184 0.40211265
0.32963043 0.35498116 0.67457653
0.36798835 0.58603912 0.53829234
0.33601766 0.21630334 0.58649904
0.60287074 0.29868920 0.44509596
0.29616474 0.51648691 0.66947864
0.50655384 0.59891745 0.45124560
0.34083273 0.10304262 0.68257660
0.21756147 0.20876920 0.49599469
0.65845172 0.23149100 0.32512069
0.70236559 0.30782631 0.55587817
0.14961699 0.53821072 0.65619151
0.35052757 0.57678108 0.79408375
0.32356603 0.87772236 0.41310675
0.47776789 0.67696684 0.32854074
0.61014925 0.66419513 0.53626119
0.30746340 0.85248460 0.48199936
position of ions in cartesian coordinates (Angst):
4.72525510 2.11789080 4.94003770
5.60032270 4.51821840 4.02112650
3.29630430 3.54981160 6.74576530
3.67988350 5.86039120 5.38292340
3.36017660 2.16303340 5.86499040
6.02870740 2.98689200 4.45095960
2.96164740 5.16486910 6.69478640
5.06553840 5.98917450 4.51245600
3.40832730 1.03042620 6.82576600
2.17561470 2.08769200 4.95994690
6.58451720 2.31491000 3.25120690
7.02365590 3.07826310 5.55878170
1.49616990 5.38210720 6.56191510
3.50527570 5.76781080 7.94083750
3.23566030 8.77722360 4.13106750
4.77767890 6.76966840 3.28540740
6.10149250 6.64195130 5.36261190
3.07463400 8.52484600 4.81999360
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
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) : 0.3743890E+03 (-0.1427898E+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 = 1075.77107718
-Hartree energ DENC = -2867.64427766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06511751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01535226
eigenvalues EBANDS = -266.54306142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.38902585 eV
energy without entropy = 374.37367359 energy(sigma->0) = 374.38390843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718850E+03 (-0.3595081E+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 = 1075.77107718
-Hartree energ DENC = -2867.64427766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06511751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00520968
eigenvalues EBANDS = -638.41791818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.50402651 eV
energy without entropy = 2.49881683 energy(sigma->0) = 2.50228995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9917508E+02 (-0.9883957E+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 = 1075.77107718
-Hartree energ DENC = -2867.64427766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06511751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01430064
eigenvalues EBANDS = -737.60209401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67105835 eV
energy without entropy = -96.68535899 energy(sigma->0) = -96.67582523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4538996E+01 (-0.4529811E+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 = 1075.77107718
-Hartree energ DENC = -2867.64427766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06511751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830553
eigenvalues EBANDS = -742.14509456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21005401 eV
energy without entropy = -101.22835954 energy(sigma->0) = -101.21615585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9037027E-01 (-0.9033011E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6969149 magnetization
Broyden mixing:
rms(total) = 0.22643E+01 rms(broyden)= 0.22634E+01
rms(prec ) = 0.27678E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -2867.64427766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06511751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01800051
eigenvalues EBANDS = -742.23515981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30042428 eV
energy without entropy = -101.31842479 energy(sigma->0) = -101.30642445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8638428E+01 (-0.3084671E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1281617 magnetization
Broyden mixing:
rms(total) = 0.11882E+01 rms(broyden)= 0.11879E+01
rms(prec ) = 0.13206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -2969.44622874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88756658
PAW double counting = 3149.67687288 -3088.06172270
entropy T*S EENTRO = 0.01634664
eigenvalues EBANDS = -637.14105941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66199638 eV
energy without entropy = -92.67834302 energy(sigma->0) = -92.66744526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8647403E+00 (-0.1711339E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0424919 magnetization
Broyden mixing:
rms(total) = 0.47939E+00 rms(broyden)= 0.47932E+00
rms(prec ) = 0.58360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1135 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -2995.70216274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05579232
PAW double counting = 4855.50050095 -4794.00662893
entropy T*S EENTRO = 0.01457414
eigenvalues EBANDS = -612.06556020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79725609 eV
energy without entropy = -91.81183022 energy(sigma->0) = -91.80211413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770961E+00 (-0.5472818E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0614911 magnetization
Broyden mixing:
rms(total) = 0.16264E+00 rms(broyden)= 0.16263E+00
rms(prec ) = 0.22217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1933 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3011.36984212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35818577
PAW double counting = 5621.85312367 -5560.36915828
entropy T*S EENTRO = 0.01355434
eigenvalues EBANDS = -597.31225170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42015995 eV
energy without entropy = -91.43371429 energy(sigma->0) = -91.42467807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8249781E-01 (-0.1305192E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0636986 magnetization
Broyden mixing:
rms(total) = 0.42376E-01 rms(broyden)= 0.42355E-01
rms(prec ) = 0.86060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
2.4465 1.0967 1.0967 1.6946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3027.17634018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35994321
PAW double counting = 5920.05971520 -5858.62827910
entropy T*S EENTRO = 0.01349529
eigenvalues EBANDS = -582.37242493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33766214 eV
energy without entropy = -91.35115743 energy(sigma->0) = -91.34216057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9043228E-02 (-0.4628971E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0529058 magnetization
Broyden mixing:
rms(total) = 0.30558E-01 rms(broyden)= 0.30545E-01
rms(prec ) = 0.53684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
2.4988 2.4988 0.9525 1.1631 1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3037.24225600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75402133
PAW double counting = 5933.28438939 -5871.86821413
entropy T*S EENTRO = 0.01373492
eigenvalues EBANDS = -572.67652281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32861891 eV
energy without entropy = -91.34235383 energy(sigma->0) = -91.33319722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4596815E-02 (-0.1394775E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0606971 magnetization
Broyden mixing:
rms(total) = 0.15319E-01 rms(broyden)= 0.15311E-01
rms(prec ) = 0.30461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6744
2.8221 1.9838 1.9838 0.9474 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3038.41033752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65045876
PAW double counting = 5847.61792959 -5786.15280520
entropy T*S EENTRO = 0.01368526
eigenvalues EBANDS = -571.45837498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33321573 eV
energy without entropy = -91.34690098 energy(sigma->0) = -91.33777748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2874029E-02 (-0.3033104E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0608883 magnetization
Broyden mixing:
rms(total) = 0.11594E-01 rms(broyden)= 0.11593E-01
rms(prec ) = 0.19665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7978
3.6925 2.5617 2.0291 0.9643 1.0334 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3041.47976636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75521921
PAW double counting = 5868.51039916 -5807.04337204
entropy T*S EENTRO = 0.01364261
eigenvalues EBANDS = -568.49844070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33608976 eV
energy without entropy = -91.34973236 energy(sigma->0) = -91.34063729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3907094E-02 (-0.1860294E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0578004 magnetization
Broyden mixing:
rms(total) = 0.45331E-02 rms(broyden)= 0.45284E-02
rms(prec ) = 0.88124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
4.3602 2.5115 2.2295 1.4300 0.9614 1.0389 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3043.16633889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77511190
PAW double counting = 5871.03648067 -5809.57170741
entropy T*S EENTRO = 0.01368487
eigenvalues EBANDS = -566.83345636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33999685 eV
energy without entropy = -91.35368172 energy(sigma->0) = -91.34455847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3299724E-02 (-0.5585999E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0578664 magnetization
Broyden mixing:
rms(total) = 0.30930E-02 rms(broyden)= 0.30913E-02
rms(prec ) = 0.52580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9401
5.5882 2.6642 2.3958 1.6178 0.9125 1.0640 1.0640 1.0774 1.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3043.68694434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77829757
PAW double counting = 5876.01470713 -5814.54992527
entropy T*S EENTRO = 0.01372788
eigenvalues EBANDS = -566.31938792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34329657 eV
energy without entropy = -91.35702445 energy(sigma->0) = -91.34787253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1520279E-02 (-0.1319788E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0574428 magnetization
Broyden mixing:
rms(total) = 0.32389E-02 rms(broyden)= 0.32386E-02
rms(prec ) = 0.45518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9789
6.1153 2.7353 2.1215 2.1215 0.9609 0.9609 1.2279 1.2279 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3043.90380569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78276097
PAW double counting = 5877.56855552 -5816.10555906
entropy T*S EENTRO = 0.01371385
eigenvalues EBANDS = -566.10671082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34481685 eV
energy without entropy = -91.35853071 energy(sigma->0) = -91.34938814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1314561E-02 (-0.3529072E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0586855 magnetization
Broyden mixing:
rms(total) = 0.20853E-02 rms(broyden)= 0.20829E-02
rms(prec ) = 0.28514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0022
6.8555 3.1932 2.5333 1.9943 1.1531 1.1531 1.1804 0.9481 0.9481 1.0325
1.0325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3043.69842766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76606557
PAW double counting = 5869.07671415 -5807.61053018
entropy T*S EENTRO = 0.01368164
eigenvalues EBANDS = -566.29986331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34613141 eV
energy without entropy = -91.35981306 energy(sigma->0) = -91.35069196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2495721E-03 (-0.4380806E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0585173 magnetization
Broyden mixing:
rms(total) = 0.13546E-02 rms(broyden)= 0.13545E-02
rms(prec ) = 0.17702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9520
7.0132 3.2932 2.5389 2.0772 1.1068 1.1068 1.3916 1.1452 1.1452 0.9372
0.9372 0.7314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3043.74784677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76874819
PAW double counting = 5871.38494158 -5809.91982252
entropy T*S EENTRO = 0.01370264
eigenvalues EBANDS = -566.25233248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34638099 eV
energy without entropy = -91.36008363 energy(sigma->0) = -91.35094853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2036638E-03 (-0.4754122E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0584321 magnetization
Broyden mixing:
rms(total) = 0.10964E-02 rms(broyden)= 0.10956E-02
rms(prec ) = 0.14015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0063
7.3094 3.9977 2.4776 2.4776 1.7801 1.1313 1.1313 1.0503 1.0503 0.9075
0.9075 0.9305 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3043.72012867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76750517
PAW double counting = 5871.23492145 -5809.76969787
entropy T*S EENTRO = 0.01371406
eigenvalues EBANDS = -566.27912716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34658465 eV
energy without entropy = -91.36029871 energy(sigma->0) = -91.35115600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1257861E-03 (-0.1194422E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0583150 magnetization
Broyden mixing:
rms(total) = 0.50932E-03 rms(broyden)= 0.50923E-03
rms(prec ) = 0.66023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9943
7.5398 4.2422 2.6441 2.4341 1.8886 0.9954 0.9954 1.1627 1.1627 1.0836
1.0836 0.8993 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3043.70844314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76732637
PAW double counting = 5871.57697604 -5810.11192254
entropy T*S EENTRO = 0.01370682
eigenvalues EBANDS = -566.29058237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34671044 eV
energy without entropy = -91.36041726 energy(sigma->0) = -91.35127938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3631498E-04 (-0.1260343E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0581928 magnetization
Broyden mixing:
rms(total) = 0.25685E-03 rms(broyden)= 0.25611E-03
rms(prec ) = 0.35338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0119
7.6955 4.5697 2.6328 2.6328 1.7195 1.5710 0.9534 0.9534 1.2049 1.2049
1.1778 1.1778 0.9259 0.9259 0.8326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3043.72208019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76836985
PAW double counting = 5872.06367697 -5810.59879321
entropy T*S EENTRO = 0.01370199
eigenvalues EBANDS = -566.27785053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34674675 eV
energy without entropy = -91.36044874 energy(sigma->0) = -91.35131408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.2480788E-04 (-0.3287819E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0581966 magnetization
Broyden mixing:
rms(total) = 0.21670E-03 rms(broyden)= 0.21666E-03
rms(prec ) = 0.28051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0293
7.9297 4.9126 2.9528 2.5790 2.1222 1.8601 0.9694 0.9694 1.1766 1.1766
1.1038 1.1038 0.9377 0.9377 0.8690 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3043.71739380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76808023
PAW double counting = 5872.01819347 -5810.55325680
entropy T*S EENTRO = 0.01370351
eigenvalues EBANDS = -566.28232653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34677156 eV
energy without entropy = -91.36047506 energy(sigma->0) = -91.35133939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5679179E-05 (-0.1152603E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0581966 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77107718
-Hartree energ DENC = -3043.72030752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76828807
PAW double counting = 5872.16627105 -5810.70136055
entropy T*S EENTRO = 0.01370528
eigenvalues EBANDS = -566.27960193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34677724 eV
energy without entropy = -91.36048252 energy(sigma->0) = -91.35134566
--------------------------------------------------------------------------------------------------------
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 -79.6837 2 -79.6803 3 -79.7582 4 -79.7270 5 -93.1667
6 -93.1203 7 -93.2134 8 -93.0986 9 -39.6885 10 -39.6743
11 -39.6795 12 -39.6294 13 -39.7571 14 -39.7387 15 -40.3742
16 -39.6422 17 -39.6256 18 -40.3842
E-fermi : -5.7165 XC(G=0): -2.5958 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.7885 2.00000
3 -23.7832 2.00000
4 -23.2390 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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--------------------------------------------------------------------------------------------------------
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
13.679 -16.760 -0.044 -0.021 0.002 0.055 0.026 -0.002
-16.760 20.566 0.056 0.026 -0.002 -0.070 -0.033 0.003
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-0.021 0.026 0.013 -10.254 0.065 -0.017 12.667 -0.086
0.002 -0.002 -0.036 0.065 -10.341 0.049 -0.086 12.783
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total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.152 0.069 -0.005 0.062 0.028 -0.002
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0.152 0.142 2.264 -0.028 0.072 0.279 -0.018 0.050
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-0.002 -0.001 0.050 -0.088 0.407 0.014 -0.025 0.076
------------------------ 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 76.98899 1259.59430 -260.81433 -80.65143 -58.35887 -724.73507
Hartree 785.83138 1707.81006 550.07406 -59.01454 -40.33865 -469.24428
E(xc) -204.57592 -203.97343 -204.64962 -0.05981 -0.09820 -0.63197
Local -1443.48958 -3527.54432 -874.36751 138.50488 95.34493 1169.43271
n-local 15.31771 14.36301 14.91752 0.06184 0.43924 0.67374
augment 7.60129 6.95948 7.88084 0.04950 0.04190 0.79009
Kinetic 751.74071 732.45012 756.11378 1.03489 2.97637 23.62068
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0523637 -2.8077299 -3.3122152 -0.0746696 0.0067144 -0.0941143
in kB -4.8904280 -4.4984812 -5.3067562 -0.1196339 0.0107577 -0.1507877
external PRESSURE = -4.8985551 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.189E+03 0.588E+02 0.352E+02 -.207E+03 -.672E+02 -.880E+00 0.179E+02 0.852E+01 0.409E-04 0.315E-03 0.204E-03
-.118E+03 -.398E+02 0.166E+03 0.121E+03 0.406E+02 -.185E+03 -.218E+01 -.956E+00 0.185E+02 0.248E-03 0.181E-03 -.461E-03
0.702E+02 0.522E+02 -.189E+03 -.649E+02 -.564E+02 0.208E+03 -.534E+01 0.440E+01 -.184E+02 0.292E-04 -.832E-04 0.583E-03
0.973E+02 -.157E+03 0.203E+02 -.111E+03 0.168E+03 -.287E+02 0.133E+02 -.110E+02 0.860E+01 0.580E-04 0.926E-04 0.616E-04
0.113E+03 0.140E+03 -.253E+02 -.116E+03 -.143E+03 0.255E+02 0.264E+01 0.214E+01 -.346E+00 -.295E-03 0.494E-03 0.618E-03
-.168E+03 0.759E+02 0.409E+02 0.171E+03 -.770E+02 -.408E+02 -.329E+01 0.119E+01 -.130E+00 0.186E-03 0.537E-03 -.215E-03
0.111E+03 -.874E+02 -.129E+03 -.113E+03 0.891E+02 0.132E+03 0.186E+01 -.182E+01 -.237E+01 0.160E-03 -.555E-03 0.161E-03
-.810E+02 -.151E+03 0.583E+02 0.828E+02 0.154E+03 -.590E+02 -.173E+01 -.282E+01 0.572E+00 0.132E-03 -.263E-03 -.138E-03
0.805E+01 0.400E+02 -.330E+02 -.795E+01 -.424E+02 0.350E+02 -.112E+00 0.244E+01 -.208E+01 -.416E-04 -.150E-04 0.568E-04
0.459E+02 0.168E+02 0.246E+02 -.483E+02 -.170E+02 -.265E+02 0.249E+01 0.170E+00 0.191E+01 -.457E-04 0.158E-04 0.340E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.422E+02 -.120E+01 0.146E+01 0.261E+01 0.394E-04 0.138E-04 -.677E-04
-.460E+02 0.681E+01 -.281E+02 0.481E+02 -.666E+01 0.304E+02 -.210E+01 -.197E+00 -.232E+01 0.391E-04 0.447E-04 0.286E-04
0.513E+02 -.142E+02 -.869E+01 -.545E+02 0.146E+02 0.840E+01 0.314E+01 -.472E+00 0.288E+00 -.230E-04 -.287E-04 0.535E-04
-.492E+01 -.247E+02 -.484E+02 0.608E+01 0.260E+02 0.511E+02 -.117E+01 -.129E+01 -.268E+01 0.123E-04 -.615E-05 0.461E-04
0.541E+01 -.125E+02 0.290E+02 -.435E+01 0.143E+02 -.336E+02 -.107E+01 -.168E+01 0.464E+01 0.346E-04 -.609E-05 0.329E-04
0.331E+00 -.319E+02 0.433E+02 -.976E+00 0.336E+02 -.459E+02 0.626E+00 -.169E+01 0.268E+01 0.342E-04 0.221E-04 -.436E-04
-.399E+02 -.320E+02 -.194E+02 0.421E+02 0.334E+02 0.212E+02 -.218E+01 -.139E+01 -.179E+01 -.449E-05 -.165E-05 -.286E-05
0.160E+02 -.431E+01 -.129E+02 -.171E+02 0.262E+01 0.176E+02 0.110E+01 0.172E+01 -.462E+01 0.452E-04 0.184E-04 -.582E-05
-----------------------------------------------------------------------------------------------
-.389E+01 -.815E+01 -.136E+02 0.604E-13 -.555E-13 0.284E-13 0.388E+01 0.812E+01 0.136E+02 0.650E-03 0.776E-03 0.947E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72526 2.11789 4.94004 -0.173073 0.015258 0.121155
5.60032 4.51822 4.02113 0.021545 -0.178875 0.011619
3.29630 3.54981 6.74577 -0.057026 0.209533 0.043631
3.67988 5.86039 5.38292 -0.171101 -0.109368 0.177433
3.36018 2.16303 5.86499 0.089683 -0.104108 -0.094801
6.02871 2.98689 4.45096 0.046617 0.117963 -0.048665
2.96165 5.16487 6.69479 0.113434 -0.056765 -0.134432
5.06554 5.98917 4.51246 0.102366 0.088315 -0.085573
3.40833 1.03043 6.82577 -0.008225 0.006802 -0.027605
2.17561 2.08769 4.95995 0.050830 -0.007022 0.029913
6.58452 2.31491 3.25121 0.012206 0.000519 -0.004682
7.02366 3.07826 5.55878 -0.013093 -0.048706 0.005190
1.49617 5.38211 6.56192 0.013686 -0.016608 -0.004945
3.50528 5.76781 7.94084 -0.004915 -0.016335 0.002596
3.23566 8.77722 4.13107 -0.013060 0.054732 0.008855
4.77768 6.76967 3.28541 -0.018167 0.017989 0.013049
6.10149 6.64195 5.36261 0.027624 -0.008714 -0.001550
3.07463 8.52485 4.81999 -0.019330 0.035389 -0.011189
-----------------------------------------------------------------------------------
total drift: -0.012307 -0.028461 -0.007529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3467772382 eV
energy without entropy= -91.3604825155 energy(sigma->0) = -91.35134566
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.213
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.973 0.005 4.214
5 0.672 0.953 0.302 1.928
6 0.672 0.956 0.306 1.933
7 0.673 0.952 0.300 1.924
8 0.673 0.959 0.309 1.941
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 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.491
User time (sec): 157.663
System time (sec): 0.828
Elapsed time (sec): 158.652
Maximum memory used (kb): 888764.
Average memory used (kb): N/A
Minor page faults: 155416
Major page faults: 0
Voluntary context switches: 2458