iterations/neb0_image07_iter243_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 07:50:43
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 0.476 0.223 0.499- 5 1.64 6 1.64
2 0.592 0.456 0.428- 8 1.64 6 1.64
3 0.312 0.351 0.671- 7 1.64 5 1.64
4 0.350 0.555 0.501- 7 1.63 8 1.67
5 0.336 0.214 0.584- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.616 0.296 0.455- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.291 0.512 0.647- 13 1.48 14 1.49 4 1.63 3 1.64
8 0.497 0.590 0.431- 16 1.48 17 1.49 2 1.64 4 1.67
9 0.343 0.101 0.679- 5 1.48
10 0.225 0.196 0.486- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.717 0.284 0.562- 6 1.49
13 0.147 0.547 0.646- 7 1.48
14 0.366 0.580 0.756- 7 1.49
15 0.340 0.929 0.505- 18 0.75
16 0.470 0.635 0.292- 8 1.48
17 0.564 0.695 0.513- 8 1.49
18 0.311 0.876 0.548- 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)
0.476111480 0.222575850 0.499305130
0.591780860 0.456476760 0.428107810
0.311555640 0.350870010 0.671189130
0.349866430 0.555391560 0.500717720
0.335908800 0.213763610 0.583706320
0.615578670 0.296458150 0.454668310
0.291093280 0.511972160 0.646824920
0.497178890 0.590074890 0.430522550
0.342527810 0.100737750 0.679215780
0.224786050 0.195728990 0.485740400
0.659938560 0.233094060 0.328190390
0.717255080 0.283640010 0.562298760
0.147214480 0.546960380 0.646212350
0.365506920 0.579853630 0.756147010
0.339674420 0.929284030 0.504848960
0.469862560 0.634598230 0.291937500
0.563681470 0.694911380 0.513066240
0.310564450 0.876126380 0.548358460
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)
0.47611148 0.22257585 0.49930513
0.59178086 0.45647676 0.42810781
0.31155564 0.35087001 0.67118913
0.34986643 0.55539156 0.50071772
0.33590880 0.21376361 0.58370632
0.61557867 0.29645815 0.45466831
0.29109328 0.51197216 0.64682492
0.49717889 0.59007489 0.43052255
0.34252781 0.10073775 0.67921578
0.22478605 0.19572899 0.48574040
0.65993856 0.23309406 0.32819039
0.71725508 0.28364001 0.56229876
0.14721448 0.54696038 0.64621235
0.36550692 0.57985363 0.75614701
0.33967442 0.92928403 0.50484896
0.46986256 0.63459823 0.29193750
0.56368147 0.69491138 0.51306624
0.31056445 0.87612638 0.54835846
position of ions in cartesian coordinates (Angst):
4.76111480 2.22575850 4.99305130
5.91780860 4.56476760 4.28107810
3.11555640 3.50870010 6.71189130
3.49866430 5.55391560 5.00717720
3.35908800 2.13763610 5.83706320
6.15578670 2.96458150 4.54668310
2.91093280 5.11972160 6.46824920
4.97178890 5.90074890 4.30522550
3.42527810 1.00737750 6.79215780
2.24786050 1.95728990 4.85740400
6.59938560 2.33094060 3.28190390
7.17255080 2.83640010 5.62298760
1.47214480 5.46960380 6.46212350
3.65506920 5.79853630 7.56147010
3.39674420 9.29284030 5.04848960
4.69862560 6.34598230 2.91937500
5.63681470 6.94911380 5.13066240
3.10564450 8.76126380 5.48358460
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
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) : 0.3720142E+03 (-0.1432779E+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 = 1099.92172928
-Hartree energ DENC = -2890.27255795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19061468
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00442314
eigenvalues EBANDS = -270.54602961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.01415126 eV
energy without entropy = 372.01857440 energy(sigma->0) = 372.01562564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3681376E+03 (-0.3562807E+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 = 1099.92172928
-Hartree energ DENC = -2890.27255795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19061468
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00830665
eigenvalues EBANDS = -638.69631140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.87659925 eV
energy without entropy = 3.86829261 energy(sigma->0) = 3.87383037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1005519E+03 (-0.1002040E+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 = 1099.92172928
-Hartree energ DENC = -2890.27255795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19061468
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01507576
eigenvalues EBANDS = -739.25493094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67525118 eV
energy without entropy = -96.69032694 energy(sigma->0) = -96.68027643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4507912E+01 (-0.4496727E+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 = 1099.92172928
-Hartree energ DENC = -2890.27255795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19061468
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01863794
eigenvalues EBANDS = -743.76640486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18316291 eV
energy without entropy = -101.20180085 energy(sigma->0) = -101.18937556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8868550E-01 (-0.8863295E-01)
number of electron 50.0000100 magnetization
augmentation part 2.6990710 magnetization
Broyden mixing:
rms(total) = 0.22762E+01 rms(broyden)= 0.22753E+01
rms(prec ) = 0.27784E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -2890.27255795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19061468
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01832960
eigenvalues EBANDS = -743.85478201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27184841 eV
energy without entropy = -101.29017801 energy(sigma->0) = -101.27795828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8667825E+01 (-0.3080453E+01)
number of electron 50.0000083 magnetization
augmentation part 2.1311981 magnetization
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11917E+01
rms(prec ) = 0.13244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
1.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -2992.19935723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01966827
PAW double counting = 3165.05864602 -3103.45250363
entropy T*S EENTRO = 0.02103343
eigenvalues EBANDS = -638.60839034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60402302 eV
energy without entropy = -92.62505645 energy(sigma->0) = -92.61103416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8650472E+00 (-0.1739529E+00)
number of electron 50.0000081 magnetization
augmentation part 2.0447087 magnetization
Broyden mixing:
rms(total) = 0.48049E+00 rms(broyden)= 0.48043E+00
rms(prec ) = 0.58416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
1.1144 1.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3018.91051532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20764390
PAW double counting = 4897.58134604 -4836.10440668
entropy T*S EENTRO = 0.01933289
eigenvalues EBANDS = -613.08925715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73897583 eV
energy without entropy = -91.75830872 energy(sigma->0) = -91.74542012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3759944E+00 (-0.5413981E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0640805 magnetization
Broyden mixing:
rms(total) = 0.16234E+00 rms(broyden)= 0.16233E+00
rms(prec ) = 0.22146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.1949 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3034.58805662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50560544
PAW double counting = 5676.44570978 -5614.98151903
entropy T*S EENTRO = 0.01718877
eigenvalues EBANDS = -598.31879025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36298144 eV
energy without entropy = -91.38017021 energy(sigma->0) = -91.36871103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8199531E-01 (-0.1305379E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0658670 magnetization
Broyden mixing:
rms(total) = 0.42094E-01 rms(broyden)= 0.42073E-01
rms(prec ) = 0.85203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
2.4319 1.0964 1.0964 1.6724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3050.36332400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50473647
PAW double counting = 5978.30711694 -5916.89764471
entropy T*S EENTRO = 0.01684309
eigenvalues EBANDS = -583.40559440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28098613 eV
energy without entropy = -91.29782922 energy(sigma->0) = -91.28660049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9149842E-02 (-0.4047081E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0559836 magnetization
Broyden mixing:
rms(total) = 0.28936E-01 rms(broyden)= 0.28925E-01
rms(prec ) = 0.52626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
2.5081 2.5081 0.9612 1.1680 1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3060.01282809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87983080
PAW double counting = 5991.74146941 -5930.34504203
entropy T*S EENTRO = 0.01749880
eigenvalues EBANDS = -574.10964564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27183629 eV
energy without entropy = -91.28933508 energy(sigma->0) = -91.27766922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4547015E-02 (-0.1272391E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0632636 magnetization
Broyden mixing:
rms(total) = 0.15397E-01 rms(broyden)= 0.15388E-01
rms(prec ) = 0.30276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6321
2.7517 1.9496 1.8033 0.9621 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3061.71167701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80043094
PAW double counting = 5909.07550754 -5847.63188693
entropy T*S EENTRO = 0.01768608
eigenvalues EBANDS = -572.38332440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27638330 eV
energy without entropy = -91.29406939 energy(sigma->0) = -91.28227866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2835257E-02 (-0.2561009E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0619624 magnetization
Broyden mixing:
rms(total) = 0.87656E-02 rms(broyden)= 0.87647E-02
rms(prec ) = 0.18265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8099
3.7257 2.5215 2.1261 1.1559 1.1559 0.9454 1.0387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3064.58982897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90695728
PAW double counting = 5934.89828212 -5873.45730147
entropy T*S EENTRO = 0.01754354
eigenvalues EBANDS = -569.61175154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27921856 eV
energy without entropy = -91.29676210 energy(sigma->0) = -91.28506641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3894467E-02 (-0.1800760E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0605406 magnetization
Broyden mixing:
rms(total) = 0.53961E-02 rms(broyden)= 0.53935E-02
rms(prec ) = 0.96508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
3.7408 2.3186 2.3186 0.9449 1.1278 1.1278 1.0851 1.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3066.39991576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92087538
PAW double counting = 5930.41312702 -5868.96836715
entropy T*S EENTRO = 0.01753133
eigenvalues EBANDS = -567.82324432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28311303 eV
energy without entropy = -91.30064436 energy(sigma->0) = -91.28895680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2624783E-02 (-0.7265511E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0618552 magnetization
Broyden mixing:
rms(total) = 0.40744E-02 rms(broyden)= 0.40724E-02
rms(prec ) = 0.69544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
5.3084 2.5670 2.3700 1.4787 1.1140 1.1140 0.9290 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3066.58483602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91311330
PAW double counting = 5930.30667115 -5868.86143499
entropy T*S EENTRO = 0.01776346
eigenvalues EBANDS = -567.63389520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28573781 eV
energy without entropy = -91.30350127 energy(sigma->0) = -91.29165896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2165954E-02 (-0.4594161E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0607643 magnetization
Broyden mixing:
rms(total) = 0.36167E-02 rms(broyden)= 0.36150E-02
rms(prec ) = 0.52167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
5.8640 2.7322 2.1722 1.9898 1.1315 1.1315 0.9412 0.9412 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3067.02622267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92089395
PAW double counting = 5935.77439728 -5874.33319878
entropy T*S EENTRO = 0.01777959
eigenvalues EBANDS = -567.19843360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28790376 eV
energy without entropy = -91.30568335 energy(sigma->0) = -91.29383029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8068551E-03 (-0.1636911E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0607160 magnetization
Broyden mixing:
rms(total) = 0.12187E-02 rms(broyden)= 0.12171E-02
rms(prec ) = 0.23434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9950
6.8109 3.1335 2.5253 1.9288 1.1690 1.1690 1.2257 0.9469 1.0115 1.0121
1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3066.99984090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91482806
PAW double counting = 5933.80472809 -5872.36244154
entropy T*S EENTRO = 0.01767652
eigenvalues EBANDS = -567.22054133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28871062 eV
energy without entropy = -91.30638714 energy(sigma->0) = -91.29460279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.8924263E-03 (-0.1607448E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0608930 magnetization
Broyden mixing:
rms(total) = 0.18402E-02 rms(broyden)= 0.18393E-02
rms(prec ) = 0.23857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9882
7.0306 3.4739 2.5054 2.2356 1.5254 1.1340 1.1340 0.9294 0.9900 0.9900
0.9554 0.9554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3066.96566485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91280790
PAW double counting = 5934.04560185 -5872.60242141
entropy T*S EENTRO = 0.01760114
eigenvalues EBANDS = -567.25440816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28960304 eV
energy without entropy = -91.30720418 energy(sigma->0) = -91.29547009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2004553E-03 (-0.1702168E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0608764 magnetization
Broyden mixing:
rms(total) = 0.11739E-02 rms(broyden)= 0.11738E-02
rms(prec ) = 0.14909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0482
7.3067 3.8762 2.5518 2.5518 1.7890 1.0832 1.0832 1.1438 1.1438 1.1129
1.1129 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3066.94308980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91068296
PAW double counting = 5932.43261708 -5870.98905697
entropy T*S EENTRO = 0.01763475
eigenvalues EBANDS = -567.27547199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28980350 eV
energy without entropy = -91.30743825 energy(sigma->0) = -91.29568175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.1436066E-03 (-0.5581423E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0607345 magnetization
Broyden mixing:
rms(total) = 0.60438E-03 rms(broyden)= 0.60287E-03
rms(prec ) = 0.78493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0202
7.5189 4.2587 2.5447 2.5447 1.9679 1.0884 1.0884 1.1318 1.1318 1.2173
0.9932 0.9932 0.8853 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3066.93138865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91054313
PAW double counting = 5932.43420564 -5870.99057971
entropy T*S EENTRO = 0.01767302
eigenvalues EBANDS = -567.28728102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28994711 eV
energy without entropy = -91.30762013 energy(sigma->0) = -91.29583811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2371135E-04 (-0.3472749E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0607614 magnetization
Broyden mixing:
rms(total) = 0.35808E-03 rms(broyden)= 0.35803E-03
rms(prec ) = 0.45441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0210
7.7983 4.5673 2.7942 2.4151 2.0059 1.0955 1.0955 1.1678 1.1678 1.1132
1.1132 0.9340 0.9649 1.0414 1.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3066.93005573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91085779
PAW double counting = 5932.68045503 -5871.23687214
entropy T*S EENTRO = 0.01765570
eigenvalues EBANDS = -567.28889195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28997082 eV
energy without entropy = -91.30762652 energy(sigma->0) = -91.29585605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1594593E-04 (-0.2293654E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0607415 magnetization
Broyden mixing:
rms(total) = 0.21075E-03 rms(broyden)= 0.21069E-03
rms(prec ) = 0.27541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0060
7.8170 4.7947 2.7205 2.5819 2.0788 1.1260 1.1260 1.5007 1.0979 1.0979
1.1260 1.1260 1.0466 1.0466 0.9045 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3066.93853223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91140058
PAW double counting = 5932.70947878 -5871.26607746
entropy T*S EENTRO = 0.01765439
eigenvalues EBANDS = -567.28079130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28998676 eV
energy without entropy = -91.30764115 energy(sigma->0) = -91.29587156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.9862434E-05 (-0.1605388E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0607415 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.92172928
-Hartree energ DENC = -3066.93430279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91118155
PAW double counting = 5932.51805075 -5871.07467533
entropy T*S EENTRO = 0.01764523
eigenvalues EBANDS = -567.28477652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28999663 eV
energy without entropy = -91.30764186 energy(sigma->0) = -91.29587837
--------------------------------------------------------------------------------------------------------
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 -79.7427 2 -79.7777 3 -79.6566 4 -79.6920 5 -93.1011
6 -93.1747 7 -93.0470 8 -93.2198 9 -39.6602 10 -39.6171
11 -39.6862 12 -39.6941 13 -39.6693 14 -39.6390 15 -40.5913
16 -39.8122 17 -39.7166 18 -40.5742
E-fermi : -5.7344 XC(G=0): -2.5777 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3474 2.00000
2 -23.8255 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.775 20.585 0.040 0.025 -0.000 -0.050 -0.032 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 314.20759 1188.92478 -403.21271 -88.86852 -152.89114 -677.47671
Hartree 974.22017 1650.27604 442.43890 -62.92201 -96.07142 -441.54027
E(xc) -204.57456 -204.12700 -204.98701 0.01785 -0.18133 -0.60377
Local -1864.16143 -3398.80454 -629.98414 151.78426 240.98939 1095.99999
n-local 14.52743 14.65800 15.82982 -0.62781 0.47255 1.10056
augment 7.49049 6.98618 7.93797 0.08116 0.18686 0.67991
Kinetic 747.63981 732.85838 762.12495 0.34927 7.50781 21.50294
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1174392 -1.6950990 -2.3191668 -0.1858015 0.0127244 -0.3373415
in kB -4.9946904 -2.7158492 -3.7157165 -0.2976869 0.0203868 -0.5404810
external PRESSURE = -3.8087520 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
-----------------------------------------------------------------------------------------------
-.399E+02 0.178E+03 0.558E+02 0.400E+02 -.191E+03 -.639E+02 -.152E-01 0.126E+02 0.814E+01 -.831E-05 -.362E-03 -.280E-04
-.180E+03 -.630E+02 0.963E+02 0.194E+03 0.679E+02 -.102E+03 -.140E+02 -.479E+01 0.556E+01 0.139E-03 0.161E-03 -.158E-03
0.956E+02 0.501E+02 -.202E+03 -.959E+02 -.550E+02 0.223E+03 0.281E+00 0.474E+01 -.217E+02 -.221E-03 0.123E-03 0.146E-03
0.127E+03 -.130E+03 0.852E+02 -.142E+03 0.132E+03 -.101E+03 0.162E+02 -.221E+01 0.156E+02 -.138E-03 0.294E-03 0.540E-04
0.104E+03 0.146E+03 -.229E+02 -.106E+03 -.149E+03 0.232E+02 0.235E+01 0.253E+01 -.265E+00 -.347E-04 -.130E-03 0.436E-04
-.166E+03 0.872E+02 0.391E+02 0.169E+03 -.889E+02 -.395E+02 -.316E+01 0.164E+01 0.375E+00 -.350E-04 0.140E-04 -.423E-04
0.103E+03 -.106E+03 -.127E+03 -.104E+03 0.108E+03 0.128E+03 0.762E+00 -.218E+01 -.132E+01 -.849E-04 0.165E-03 0.162E-03
-.535E+02 -.158E+03 0.828E+02 0.543E+02 0.161E+03 -.836E+02 -.127E+01 -.321E+01 0.113E+01 -.325E-04 0.738E-04 -.251E-04
0.668E+01 0.394E+02 -.339E+02 -.650E+01 -.418E+02 0.361E+02 -.134E+00 0.248E+01 -.208E+01 -.216E-04 -.804E-04 0.303E-04
0.434E+02 0.200E+02 0.276E+02 -.457E+02 -.203E+02 -.296E+02 0.234E+01 0.382E+00 0.206E+01 -.199E-04 -.194E-04 0.577E-05
-.271E+02 0.254E+02 0.418E+02 0.281E+02 -.268E+02 -.446E+02 -.953E+00 0.138E+01 0.275E+01 0.114E-04 -.272E-04 -.540E-04
-.441E+02 0.124E+02 -.280E+02 0.463E+02 -.127E+02 0.304E+02 -.219E+01 0.263E+00 -.230E+01 0.314E-04 0.611E-05 0.418E-04
0.499E+02 -.187E+02 -.116E+02 -.531E+02 0.195E+02 0.116E+02 0.313E+01 -.772E+00 0.300E-01 -.229E-05 0.155E-04 0.581E-04
-.107E+02 -.288E+02 -.466E+02 0.122E+02 0.303E+02 0.489E+02 -.159E+01 -.143E+01 -.235E+01 -.205E-04 0.552E-04 0.530E-04
-.627E+00 -.717E+01 0.158E+02 0.269E+01 0.108E+02 -.189E+02 -.200E+01 -.363E+01 0.299E+01 0.192E-04 -.313E-04 0.395E-04
0.268E+01 -.254E+02 0.489E+02 -.328E+01 0.263E+02 -.519E+02 0.609E+00 -.973E+00 0.303E+01 -.508E-06 0.390E-04 -.426E-04
-.284E+02 -.409E+02 -.157E+02 0.298E+02 0.430E+02 0.173E+02 -.140E+01 -.223E+01 -.176E+01 -.420E-04 0.422E-04 0.381E-05
0.168E+02 0.108E+02 -.129E+02 -.188E+02 -.146E+02 0.160E+02 0.200E+01 0.364E+01 -.299E+01 0.402E-04 0.987E-05 0.244E-04
-----------------------------------------------------------------------------------------------
-.107E+01 -.828E+01 -.687E+01 -.746E-13 -.675E-13 0.444E-13 0.104E+01 0.828E+01 0.689E+01 -.421E-03 0.349E-03 0.312E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76111 2.22576 4.99305 0.096044 -0.067240 -0.006611
5.91781 4.56477 4.28108 0.020442 0.085935 -0.045785
3.11556 3.50870 6.71189 -0.053134 -0.110987 -0.001484
3.49866 5.55392 5.00718 0.603670 0.252147 -0.561159
3.35909 2.13764 5.83706 -0.129261 0.029766 0.040193
6.15579 2.96458 4.54668 -0.068124 -0.043870 -0.027291
2.91093 5.11972 6.46825 -0.121019 0.010958 0.328325
4.97179 5.90075 4.30523 -0.460718 -0.063355 0.340300
3.42528 1.00738 6.79216 0.046556 0.042340 0.066867
2.24786 1.95729 4.85740 0.044474 -0.009173 0.011759
6.59939 2.33094 3.28190 0.046506 -0.012646 -0.043887
7.17255 2.83640 5.62299 0.011550 -0.042836 0.041241
1.47214 5.46960 6.46212 -0.106913 -0.026243 0.049791
3.65507 5.79854 7.56147 0.008171 0.092150 0.027686
3.39674 9.29284 5.04849 0.062543 0.026387 -0.139500
4.69863 6.34598 2.91938 0.011763 0.013404 -0.055990
5.63681 6.94911 5.13066 0.052940 -0.034733 -0.076829
3.10564 8.76126 5.48358 -0.065489 -0.142002 0.052372
-----------------------------------------------------------------------------------
total drift: -0.032605 0.000421 0.012674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2899966261 eV
energy without entropy= -91.3076418586 energy(sigma->0) = -91.29587837
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.220
2 1.234 2.982 0.005 4.220
3 1.239 2.971 0.005 4.215
4 1.240 2.963 0.005 4.208
5 0.674 0.958 0.308 1.940
6 0.671 0.957 0.310 1.938
7 0.676 0.970 0.312 1.958
8 0.673 0.949 0.298 1.921
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.153 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 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.614
User time (sec): 158.710
System time (sec): 0.904
Elapsed time (sec): 160.002
Maximum memory used (kb): 887056.
Average memory used (kb): N/A
Minor page faults: 165668
Major page faults: 0
Voluntary context switches: 4670