iterations/neb0_image07_iter116_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 01:53:26
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 0.470 0.225 0.491- 6 1.64 5 1.65
2 0.567 0.465 0.407- 6 1.63 8 1.64
3 0.323 0.353 0.678- 7 1.64 5 1.65
4 0.368 0.579 0.539- 7 1.64 8 1.65
5 0.331 0.222 0.579- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.603 0.311 0.447- 11 1.47 12 1.48 2 1.63 1 1.64
7 0.298 0.515 0.673- 13 1.48 14 1.48 4 1.64 3 1.64
8 0.504 0.610 0.450- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.328 0.099 0.662- 5 1.49
10 0.215 0.227 0.485- 5 1.49
11 0.657 0.247 0.326- 6 1.47
12 0.699 0.316 0.560- 6 1.48
13 0.152 0.542 0.665- 7 1.48
14 0.357 0.573 0.796- 7 1.48
15 0.349 0.832 0.435- 18 0.76
16 0.479 0.679 0.321- 8 1.49
17 0.599 0.690 0.533- 8 1.49
18 0.311 0.787 0.483- 15 0.76
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)
0.470240910 0.225366480 0.491301610
0.566984750 0.464950260 0.406871750
0.322846420 0.352740690 0.678411670
0.368418830 0.578827710 0.539216770
0.330736150 0.222188260 0.578547210
0.602927460 0.311002100 0.447120770
0.297827870 0.515120620 0.672892520
0.503771460 0.609504920 0.450476840
0.328271670 0.099178790 0.662428690
0.214681720 0.226510190 0.484982070
0.657035710 0.247461700 0.325516110
0.699426640 0.316116290 0.559684850
0.152274760 0.541914390 0.664509370
0.357117270 0.573056880 0.796047780
0.348836950 0.832040910 0.435252170
0.478830530 0.679288310 0.321355360
0.598612100 0.689892710 0.533215180
0.311244920 0.787356700 0.483227240
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)
0.47024091 0.22536648 0.49130161
0.56698475 0.46495026 0.40687175
0.32284642 0.35274069 0.67841167
0.36841883 0.57882771 0.53921677
0.33073615 0.22218826 0.57854721
0.60292746 0.31100210 0.44712077
0.29782787 0.51512062 0.67289252
0.50377146 0.60950492 0.45047684
0.32827167 0.09917879 0.66242869
0.21468172 0.22651019 0.48498207
0.65703571 0.24746170 0.32551611
0.69942664 0.31611629 0.55968485
0.15227476 0.54191439 0.66450937
0.35711727 0.57305688 0.79604778
0.34883695 0.83204091 0.43525217
0.47883053 0.67928831 0.32135536
0.59861210 0.68989271 0.53321518
0.31124492 0.78735670 0.48322724
position of ions in cartesian coordinates (Angst):
4.70240910 2.25366480 4.91301610
5.66984750 4.64950260 4.06871750
3.22846420 3.52740690 6.78411670
3.68418830 5.78827710 5.39216770
3.30736150 2.22188260 5.78547210
6.02927460 3.11002100 4.47120770
2.97827870 5.15120620 6.72892520
5.03771460 6.09504920 4.50476840
3.28271670 0.99178790 6.62428690
2.14681720 2.26510190 4.84982070
6.57035710 2.47461700 3.25516110
6.99426640 3.16116290 5.59684850
1.52274760 5.41914390 6.64509370
3.57117270 5.73056880 7.96047780
3.48836950 8.32040910 4.35252170
4.78830530 6.79288310 3.21355360
5.98612100 6.89892710 5.33215180
3.11244920 7.87356700 4.83227240
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4061 (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) : 0.3773887E+03 (-0.1428380E+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 = 1114.19361085
-Hartree energ DENC = -2903.68018519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34259417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00384108
eigenvalues EBANDS = -266.18832066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.38867608 eV
energy without entropy = 377.39251716 energy(sigma->0) = 377.38995644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3732338E+03 (-0.3597156E+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 = 1114.19361085
-Hartree energ DENC = -2903.68018519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34259417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00462645
eigenvalues EBANDS = -639.43054848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.15491579 eV
energy without entropy = 4.15028934 energy(sigma->0) = 4.15337364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1005451E+03 (-0.1002148E+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 = 1114.19361085
-Hartree energ DENC = -2903.68018519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34259417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01542520
eigenvalues EBANDS = -739.98648755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.39022453 eV
energy without entropy = -96.40564973 energy(sigma->0) = -96.39536627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4646020E+01 (-0.4633951E+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 = 1114.19361085
-Hartree energ DENC = -2903.68018519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34259417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01954115
eigenvalues EBANDS = -744.63662334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03624436 eV
energy without entropy = -101.05578551 energy(sigma->0) = -101.04275808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9274913E-01 (-0.9270980E-01)
number of electron 50.0000068 magnetization
augmentation part 2.7028238 magnetization
Broyden mixing:
rms(total) = 0.22787E+01 rms(broyden)= 0.22779E+01
rms(prec ) = 0.27798E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -2903.68018519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34259417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01917529
eigenvalues EBANDS = -744.72900661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12899350 eV
energy without entropy = -101.14816879 energy(sigma->0) = -101.13538526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8651599E+01 (-0.3071398E+01)
number of electron 50.0000059 magnetization
augmentation part 2.1378617 magnetization
Broyden mixing:
rms(total) = 0.11924E+01 rms(broyden)= 0.11921E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
1.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3005.80921869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13679647
PAW double counting = 3170.96023830 -3109.36024618
entropy T*S EENTRO = 0.02058190
eigenvalues EBANDS = -639.25430879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.47739495 eV
energy without entropy = -92.49797685 energy(sigma->0) = -92.48425558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8705813E+00 (-0.1676094E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0495255 magnetization
Broyden mixing:
rms(total) = 0.48101E+00 rms(broyden)= 0.48094E+00
rms(prec ) = 0.58531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1151 1.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3032.92433478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.32746708
PAW double counting = 4916.29767807 -4854.83610556
entropy T*S EENTRO = 0.01776274
eigenvalues EBANDS = -613.31804320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60681360 eV
energy without entropy = -91.62457634 energy(sigma->0) = -91.61273452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3800533E+00 (-0.5482847E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0683966 magnetization
Broyden mixing:
rms(total) = 0.16330E+00 rms(broyden)= 0.16329E+00
rms(prec ) = 0.22298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1914 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3048.73515301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62000992
PAW double counting = 5690.94678887 -5629.49770685
entropy T*S EENTRO = 0.01556714
eigenvalues EBANDS = -598.40502845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22676035 eV
energy without entropy = -91.24232748 energy(sigma->0) = -91.23194939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8345421E-01 (-0.1326821E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0711046 magnetization
Broyden mixing:
rms(total) = 0.42311E-01 rms(broyden)= 0.42291E-01
rms(prec ) = 0.86109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5956
2.4642 1.1001 1.1001 1.7181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3064.61748544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61493538
PAW double counting = 5996.37222161 -5934.97632567
entropy T*S EENTRO = 0.01526421
eigenvalues EBANDS = -583.38067827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14330613 eV
energy without entropy = -91.15857035 energy(sigma->0) = -91.14839421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9181957E-02 (-0.4854382E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0600717 magnetization
Broyden mixing:
rms(total) = 0.31318E-01 rms(broyden)= 0.31306E-01
rms(prec ) = 0.53770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
2.4833 2.4833 0.9445 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3075.03914840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02453593
PAW double counting = 6012.62060672 -5951.24067261
entropy T*S EENTRO = 0.01537357
eigenvalues EBANDS = -573.34358144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13412418 eV
energy without entropy = -91.14949775 energy(sigma->0) = -91.13924870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4782947E-02 (-0.1434834E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0678389 magnetization
Broyden mixing:
rms(total) = 0.15033E-01 rms(broyden)= 0.15024E-01
rms(prec ) = 0.30106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
2.8232 2.1621 1.7745 0.9310 1.1467 1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3076.01384560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91414395
PAW double counting = 5923.31387251 -5861.88421594
entropy T*S EENTRO = 0.01528460
eigenvalues EBANDS = -572.31290868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13890712 eV
energy without entropy = -91.15419172 energy(sigma->0) = -91.14400199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2894528E-02 (-0.3301075E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0692968 magnetization
Broyden mixing:
rms(total) = 0.14515E-01 rms(broyden)= 0.14514E-01
rms(prec ) = 0.22362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7883
3.6123 2.6596 1.8787 0.9762 1.0830 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3078.85258662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00281832
PAW double counting = 5939.84260299 -5878.40811351
entropy T*S EENTRO = 0.01524989
eigenvalues EBANDS = -569.57053477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14180165 eV
energy without entropy = -91.15705154 energy(sigma->0) = -91.14688495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3995417E-02 (-0.3281252E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0643207 magnetization
Broyden mixing:
rms(total) = 0.61442E-02 rms(broyden)= 0.61361E-02
rms(prec ) = 0.10124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
4.3545 2.5305 2.2809 1.2172 0.9911 0.9911 1.1203 1.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3080.74676099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03735562
PAW double counting = 5949.59571138 -5888.16774697
entropy T*S EENTRO = 0.01524245
eigenvalues EBANDS = -567.70836061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14579707 eV
energy without entropy = -91.16103952 energy(sigma->0) = -91.15087788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2452186E-02 (-0.4971233E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0641389 magnetization
Broyden mixing:
rms(total) = 0.57325E-02 rms(broyden)= 0.57319E-02
rms(prec ) = 0.79464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9665
5.6119 2.6160 2.6160 1.5749 0.9143 1.0964 1.0964 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3081.39977074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05313147
PAW double counting = 5957.58407449 -5896.15642106
entropy T*S EENTRO = 0.01524301
eigenvalues EBANDS = -567.07326847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14824925 eV
energy without entropy = -91.16349227 energy(sigma->0) = -91.15333026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2569145E-02 (-0.3676545E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0649346 magnetization
Broyden mixing:
rms(total) = 0.28827E-02 rms(broyden)= 0.28821E-02
rms(prec ) = 0.40710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9967
6.3676 2.7808 2.4785 2.0414 1.1140 1.1140 0.9571 0.9571 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3081.55526542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04801720
PAW double counting = 5952.44857087 -5891.02131529
entropy T*S EENTRO = 0.01526167
eigenvalues EBANDS = -566.91484947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15081840 eV
energy without entropy = -91.16608007 energy(sigma->0) = -91.15590562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8974343E-03 (-0.3284224E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0665084 magnetization
Broyden mixing:
rms(total) = 0.30678E-02 rms(broyden)= 0.30660E-02
rms(prec ) = 0.39006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0368
6.7056 3.2083 2.5640 1.9508 1.1851 1.1851 1.3871 1.1729 1.1729 0.9363
0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3081.29149867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02901762
PAW double counting = 5944.35949112 -5882.92891670
entropy T*S EENTRO = 0.01524148
eigenvalues EBANDS = -567.16381272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15171583 eV
energy without entropy = -91.16695731 energy(sigma->0) = -91.15679633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4563050E-03 (-0.1154583E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0657735 magnetization
Broyden mixing:
rms(total) = 0.96387E-03 rms(broyden)= 0.96253E-03
rms(prec ) = 0.12829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0387
7.1020 3.4912 2.6081 2.3848 1.7136 1.1063 1.1063 1.0903 1.0903 0.9121
0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3081.37013103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03357051
PAW double counting = 5948.84135289 -5887.41225730
entropy T*S EENTRO = 0.01522443
eigenvalues EBANDS = -567.08869368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15217214 eV
energy without entropy = -91.16739656 energy(sigma->0) = -91.15724695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1696646E-03 (-0.2128223E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0657395 magnetization
Broyden mixing:
rms(total) = 0.69162E-03 rms(broyden)= 0.69155E-03
rms(prec ) = 0.87691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0629
7.4631 4.0257 2.5208 2.5208 1.8233 1.1466 1.1466 1.1357 1.1357 1.0345
1.0345 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3081.32531818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03147734
PAW double counting = 5948.56414328 -5887.13471158
entropy T*S EENTRO = 0.01522919
eigenvalues EBANDS = -567.13192389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15234180 eV
energy without entropy = -91.16757099 energy(sigma->0) = -91.15741820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5231078E-04 (-0.1139902E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0656346 magnetization
Broyden mixing:
rms(total) = 0.27666E-03 rms(broyden)= 0.27618E-03
rms(prec ) = 0.39289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0784
7.7096 4.3238 2.5571 2.5571 1.8201 1.8201 1.1094 1.1094 1.1370 1.1370
0.9215 0.9215 0.9872 0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3081.33246968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03223552
PAW double counting = 5949.01867905 -5887.58948556
entropy T*S EENTRO = 0.01523879
eigenvalues EBANDS = -567.12535429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15239411 eV
energy without entropy = -91.16763291 energy(sigma->0) = -91.15747371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4324075E-04 (-0.4098676E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0656244 magnetization
Broyden mixing:
rms(total) = 0.14431E-03 rms(broyden)= 0.14428E-03
rms(prec ) = 0.19515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0771
7.8938 4.7273 2.8018 2.4045 2.0280 2.0280 1.1217 1.1217 1.1354 1.1354
1.0369 1.0369 0.9470 0.9470 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3081.33717726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03253129
PAW double counting = 5949.49981233 -5888.07079939
entropy T*S EENTRO = 0.01523793
eigenvalues EBANDS = -567.12080430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15243735 eV
energy without entropy = -91.16767528 energy(sigma->0) = -91.15751666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1223801E-04 (-0.2197932E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0655845 magnetization
Broyden mixing:
rms(total) = 0.17836E-03 rms(broyden)= 0.17830E-03
rms(prec ) = 0.20898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
7.8805 4.7570 2.7752 2.5127 1.9373 1.9373 1.1115 1.1115 1.1247 1.1247
1.0523 1.0523 0.9447 0.9447 0.7468 0.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3081.34252731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03294265
PAW double counting = 5949.64647211 -5888.21754021
entropy T*S EENTRO = 0.01523578
eigenvalues EBANDS = -567.11579466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15244959 eV
energy without entropy = -91.16768538 energy(sigma->0) = -91.15752819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2733825E-05 (-0.4605398E-07)
number of electron 50.0000058 magnetization
augmentation part 2.0655845 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.19361085
-Hartree energ DENC = -3081.33604740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03260025
PAW double counting = 5949.29513305 -5887.86611780
entropy T*S EENTRO = 0.01523431
eigenvalues EBANDS = -567.12201678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15245233 eV
energy without entropy = -91.16768664 energy(sigma->0) = -91.15753043
--------------------------------------------------------------------------------------------------------
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 -79.6925 2 -79.6563 3 -79.7037 4 -79.7817 5 -93.1496
6 -93.0464 7 -93.1660 8 -93.1780 9 -39.6997 10 -39.6378
11 -39.6466 12 -39.6401 13 -39.7200 14 -39.7274 15 -40.4091
16 -39.6676 17 -39.6860 18 -40.4981
E-fermi : -5.7236 XC(G=0): -2.5775 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3565 2.00000
2 -23.8240 2.00000
3 -23.7914 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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--------------------------------------------------------------------------------------------------------
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
13.681 -16.763 -0.039 -0.021 0.003 0.049 0.026 -0.003
-16.763 20.569 0.050 0.026 -0.004 -0.063 -0.033 0.004
-0.039 0.050 -10.249 0.013 -0.040 12.660 -0.018 0.054
-0.021 0.026 0.013 -10.251 0.061 -0.018 12.663 -0.082
0.003 -0.004 -0.040 0.061 -10.347 0.054 -0.082 12.792
0.049 -0.063 12.660 -0.018 0.054 -15.558 0.024 -0.073
0.026 -0.033 -0.018 12.663 -0.082 0.024 -15.562 0.110
-0.003 0.004 0.054 -0.082 12.792 -0.073 0.110 -15.735
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.139 0.070 -0.008 0.056 0.028 -0.003
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0.139 0.128 2.266 -0.029 0.079 0.279 -0.019 0.055
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-0.003 -0.002 0.055 -0.084 0.415 0.016 -0.024 0.078
------------------------ 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 125.08525 1244.88104 -255.77479 -52.78464 -79.79443 -738.57687
Hartree 830.21013 1688.86849 562.25850 -48.38422 -52.72270 -479.94301
E(xc) -204.74933 -204.15548 -205.01305 -0.02678 -0.14479 -0.66938
Local -1533.81791 -3492.99648 -894.73124 103.18046 127.93618 1193.54460
n-local 14.18165 14.91589 15.47726 0.46421 0.48181 0.61927
augment 7.71723 6.93918 7.90132 -0.12438 0.08746 0.76664
Kinetic 751.57875 733.08841 759.32426 -3.77009 4.32031 24.44663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2611771 -0.9258963 -3.0246816 -1.4454453 0.1638295 0.1878784
in kB -3.6228066 -1.4834501 -4.8460764 -2.3158597 0.2624839 0.3010145
external PRESSURE = -3.3174443 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.190E+03 0.645E+02 0.358E+02 -.206E+03 -.730E+02 -.129E+01 0.160E+02 0.860E+01 -.529E-04 -.415E-03 -.241E-04
-.137E+03 -.454E+02 0.157E+03 0.142E+03 0.475E+02 -.174E+03 -.499E+01 -.193E+01 0.173E+02 0.112E-03 0.879E-04 -.316E-03
0.771E+02 0.658E+02 -.198E+03 -.737E+02 -.721E+02 0.218E+03 -.341E+01 0.625E+01 -.203E+02 -.707E-04 -.534E-04 0.300E-03
0.978E+02 -.140E+03 0.183E+02 -.110E+03 0.146E+03 -.271E+02 0.123E+02 -.590E+01 0.876E+01 -.152E-03 0.160E-03 0.132E-03
0.115E+03 0.145E+03 -.114E+02 -.118E+03 -.147E+03 0.112E+02 0.283E+01 0.181E+01 0.141E+00 0.515E-04 -.235E-04 0.840E-04
-.168E+03 0.821E+02 0.372E+02 0.171E+03 -.827E+02 -.375E+02 -.331E+01 0.513E+00 0.262E+00 -.109E-03 0.389E-05 -.458E-04
0.106E+03 -.910E+02 -.136E+03 -.108E+03 0.925E+02 0.138E+03 0.182E+01 -.151E+01 -.240E+01 0.367E-04 0.958E-05 0.543E-04
-.722E+02 -.160E+03 0.602E+02 0.747E+02 0.162E+03 -.614E+02 -.241E+01 -.227E+01 0.114E+01 -.786E-04 -.365E-04 0.168E-04
0.105E+02 0.420E+02 -.278E+02 -.105E+02 -.446E+02 0.296E+02 0.620E-01 0.264E+01 -.180E+01 -.198E-04 -.748E-04 0.373E-04
0.456E+02 0.153E+02 0.273E+02 -.480E+02 -.152E+02 -.293E+02 0.245E+01 -.882E-01 0.197E+01 -.469E-04 -.121E-04 -.677E-05
-.300E+02 0.253E+02 0.405E+02 0.313E+02 -.268E+02 -.433E+02 -.118E+01 0.139E+01 0.271E+01 0.363E-04 -.524E-04 -.855E-04
-.457E+02 0.817E+01 -.294E+02 0.479E+02 -.816E+01 0.319E+02 -.207E+01 -.132E+00 -.241E+01 0.645E-04 0.758E-05 0.740E-04
0.514E+02 -.158E+02 -.107E+02 -.546E+02 0.164E+02 0.105E+02 0.316E+01 -.570E+00 0.173E+00 -.527E-04 0.141E-05 0.568E-04
-.684E+01 -.243E+02 -.489E+02 0.815E+01 0.256E+02 0.515E+02 -.127E+01 -.124E+01 -.267E+01 0.837E-05 0.381E-04 0.715E-04
0.512E+00 -.290E+02 0.225E+02 0.174E+01 0.321E+02 -.256E+02 -.244E+01 -.297E+01 0.319E+01 0.359E-04 0.473E-04 0.160E-04
-.929E-02 -.303E+02 0.451E+02 -.670E+00 0.318E+02 -.477E+02 0.475E+00 -.148E+01 0.280E+01 0.113E-04 0.625E-04 -.765E-04
-.372E+02 -.350E+02 -.185E+02 0.391E+02 0.366E+02 0.202E+02 -.199E+01 -.171E+01 -.172E+01 0.122E-04 0.572E-04 0.320E-04
0.267E+02 -.149E+02 -.531E+01 -.292E+02 0.123E+02 0.837E+01 0.255E+01 0.298E+01 -.318E+01 0.169E-04 0.218E-04 0.538E-04
-----------------------------------------------------------------------------------------------
-.127E+01 -.118E+02 -.126E+02 0.320E-13 -.128E-12 -.409E-13 0.127E+01 0.118E+02 0.126E+02 -.197E-03 -.171E-03 0.374E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70241 2.25366 4.91302 -0.182546 -0.077220 0.105531
5.66985 4.64950 4.06872 0.098026 0.157590 -0.058260
3.22846 3.52741 6.78412 0.017384 -0.049373 0.086947
3.68419 5.78828 5.39217 -0.007290 0.061687 -0.071015
3.30736 2.22188 5.78547 0.013385 -0.039709 -0.055727
6.02927 3.11002 4.47121 0.054875 -0.102896 -0.029765
2.97828 5.15121 6.72893 -0.003597 -0.062524 0.032299
5.03771 6.09505 4.50477 0.111422 -0.066849 -0.086095
3.28272 0.99179 6.62429 0.052357 0.072652 -0.034540
2.14682 2.26510 4.84982 0.050652 -0.036244 -0.033636
6.57036 2.47462 3.25516 0.125428 -0.139610 -0.079906
6.99427 3.16116 5.59685 0.094820 -0.118627 0.103224
1.52275 5.41914 6.64509 -0.077210 0.049036 -0.040987
3.57117 5.73057 7.96048 0.049065 0.031985 0.017249
3.48837 8.32041 4.35252 -0.189344 0.153302 0.092905
4.78831 6.79288 3.21355 -0.204087 -0.059207 0.154459
5.98612 6.89893 5.33215 -0.009175 -0.105487 0.021925
3.11245 7.87357 4.83227 0.005835 0.331494 -0.124607
-----------------------------------------------------------------------------------
total drift: 0.004131 0.007668 -0.001452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1524523266 eV
energy without entropy= -91.1676866358 energy(sigma->0) = -91.15753043
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.236 2.984 0.005 4.225
3 1.238 2.970 0.005 4.214
4 1.234 2.981 0.005 4.219
5 0.672 0.954 0.303 1.930
6 0.674 0.967 0.316 1.956
7 0.673 0.961 0.308 1.942
8 0.672 0.954 0.306 1.932
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
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): 158.058
User time (sec): 157.142
System time (sec): 0.916
Elapsed time (sec): 158.514
Maximum memory used (kb): 889300.
Average memory used (kb): N/A
Minor page faults: 170263
Major page faults: 0
Voluntary context switches: 6887