iterations/neb0_image02_iter62_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:22:11
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 0.468 0.236 0.475- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.64 8 1.64
3 0.332 0.376 0.661- 7 1.64 5 1.64
4 0.281 0.636 0.600- 18 0.96 7 1.66
5 0.330 0.244 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.529 0.638 0.380- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.323 0.123 0.649- 5 1.49
10 0.213 0.252 0.471- 5 1.49
11 0.666 0.260 0.322- 6 1.48
12 0.683 0.355 0.550- 6 1.49
13 0.121 0.497 0.737- 7 1.49
14 0.340 0.556 0.839- 7 1.49
15 0.387 0.677 0.358- 8 1.48
16 0.615 0.698 0.274- 8 1.49
17 0.576 0.691 0.513- 8 1.50
18 0.339 0.711 0.616- 4 0.96
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)
0.468320540 0.236277760 0.475489600
0.543865990 0.474723690 0.374291490
0.332212110 0.376150110 0.661313440
0.281291700 0.635872790 0.600346390
0.329610140 0.244201260 0.563379700
0.595828090 0.330618250 0.431855980
0.266862620 0.517001690 0.715134540
0.528542910 0.638218670 0.380263430
0.323006600 0.122682160 0.649142160
0.212978310 0.252252580 0.470675860
0.666450420 0.260139360 0.322091420
0.682872340 0.354520900 0.550448810
0.121288560 0.497245940 0.737241540
0.340484180 0.555512280 0.838725020
0.387032800 0.677004860 0.357538750
0.614684290 0.698194860 0.274455320
0.576245360 0.691012870 0.512626470
0.338509180 0.710887940 0.616038070
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)
0.46832054 0.23627776 0.47548960
0.54386599 0.47472369 0.37429149
0.33221211 0.37615011 0.66131344
0.28129170 0.63587279 0.60034639
0.32961014 0.24420126 0.56337970
0.59582809 0.33061825 0.43185598
0.26686262 0.51700169 0.71513454
0.52854291 0.63821867 0.38026343
0.32300660 0.12268216 0.64914216
0.21297831 0.25225258 0.47067586
0.66645042 0.26013936 0.32209142
0.68287234 0.35452090 0.55044881
0.12128856 0.49724594 0.73724154
0.34048418 0.55551228 0.83872502
0.38703280 0.67700486 0.35753875
0.61468429 0.69819486 0.27445532
0.57624536 0.69101287 0.51262647
0.33850918 0.71088794 0.61603807
position of ions in cartesian coordinates (Angst):
4.68320540 2.36277760 4.75489600
5.43865990 4.74723690 3.74291490
3.32212110 3.76150110 6.61313440
2.81291700 6.35872790 6.00346390
3.29610140 2.44201260 5.63379700
5.95828090 3.30618250 4.31855980
2.66862620 5.17001690 7.15134540
5.28542910 6.38218670 3.80263430
3.23006600 1.22682160 6.49142160
2.12978310 2.52252580 4.70675860
6.66450420 2.60139360 3.22091420
6.82872340 3.54520900 5.50448810
1.21288560 4.97245940 7.37241540
3.40484180 5.55512280 8.38725020
3.87032800 6.77004860 3.57538750
6.14684290 6.98194860 2.74455320
5.76245360 6.91012870 5.12626470
3.38509180 7.10887940 6.16038070
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
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 : 624
total energy-change (2. order) : 0.3682902E+03 (-0.1429811E+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 = 911.03852008
-Hartree energ DENC = -2704.83466364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93432534
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00470639
eigenvalues EBANDS = -270.56808275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.29021063 eV
energy without entropy = 368.29491703 energy(sigma->0) = 368.29177943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3636238E+03 (-0.3488502E+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 = 911.03852008
-Hartree energ DENC = -2704.83466364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93432534
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00417770
eigenvalues EBANDS = -634.20081412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.66636336 eV
energy without entropy = 4.66218565 energy(sigma->0) = 4.66497079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003278E+03 (-0.9999386E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2704.83466364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93432534
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01829193
eigenvalues EBANDS = -734.54275691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66146520 eV
energy without entropy = -95.67975713 energy(sigma->0) = -95.66756251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4525302E+01 (-0.4515051E+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 = 911.03852008
-Hartree energ DENC = -2704.83466364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93432534
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02556533
eigenvalues EBANDS = -739.07533263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18676752 eV
energy without entropy = -100.21233285 energy(sigma->0) = -100.19528930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8748102E-01 (-0.8743757E-01)
number of electron 49.9999922 magnetization
augmentation part 2.6762245 magnetization
Broyden mixing:
rms(total) = 0.22233E+01 rms(broyden)= 0.22222E+01
rms(prec ) = 0.27344E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2704.83466364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93432534
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02511754
eigenvalues EBANDS = -739.16236586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27424854 eV
energy without entropy = -100.29936608 energy(sigma->0) = -100.28262106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8629350E+01 (-0.3105271E+01)
number of electron 49.9999935 magnetization
augmentation part 2.1146186 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2807.99578572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68461154
PAW double counting = 3103.87561263 -3042.29401231
entropy T*S EENTRO = 0.01931504
eigenvalues EBANDS = -632.60831067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64489820 eV
energy without entropy = -91.66421324 energy(sigma->0) = -91.65133655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8216458E+00 (-0.1833214E+00)
number of electron 49.9999937 magnetization
augmentation part 2.0262297 magnetization
Broyden mixing:
rms(total) = 0.48345E+00 rms(broyden)= 0.48339E+00
rms(prec ) = 0.59117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
1.1408 1.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2834.42913022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77873203
PAW double counting = 4731.53211153 -4670.06852618
entropy T*S EENTRO = 0.01847526
eigenvalues EBANDS = -607.32858606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82325236 eV
energy without entropy = -90.84172762 energy(sigma->0) = -90.82941078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3874382E+00 (-0.5552971E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0491835 magnetization
Broyden mixing:
rms(total) = 0.16953E+00 rms(broyden)= 0.16952E+00
rms(prec ) = 0.23208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2037 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2849.51906347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01117682
PAW double counting = 5436.40651339 -5374.94584189
entropy T*S EENTRO = 0.01767011
eigenvalues EBANDS = -593.07994036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43581412 eV
energy without entropy = -90.45348423 energy(sigma->0) = -90.44170416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9112855E-01 (-0.1406764E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0527049 magnetization
Broyden mixing:
rms(total) = 0.43335E-01 rms(broyden)= 0.43312E-01
rms(prec ) = 0.87297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
2.3690 1.1080 1.1080 1.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2865.87268362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05483508
PAW double counting = 5745.33100451 -5683.92661833
entropy T*S EENTRO = 0.01753824
eigenvalues EBANDS = -577.62243273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34468557 eV
energy without entropy = -90.36222381 energy(sigma->0) = -90.35053165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.6544674E-02 (-0.4665205E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0418217 magnetization
Broyden mixing:
rms(total) = 0.31974E-01 rms(broyden)= 0.31961E-01
rms(prec ) = 0.55068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
2.2997 2.2997 0.9117 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2874.82318873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42571493
PAW double counting = 5778.42360423 -5717.03326929
entropy T*S EENTRO = 0.01722892
eigenvalues EBANDS = -569.02190224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33814090 eV
energy without entropy = -90.35536981 energy(sigma->0) = -90.34388387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3755373E-02 (-0.7333725E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0441348 magnetization
Broyden mixing:
rms(total) = 0.14511E-01 rms(broyden)= 0.14509E-01
rms(prec ) = 0.33120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
2.7045 1.9482 1.0329 1.1806 1.2310 1.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2876.11060806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38475815
PAW double counting = 5725.99949274 -5664.57581467
entropy T*S EENTRO = 0.01715691
eigenvalues EBANDS = -567.73055261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34189627 eV
energy without entropy = -90.35905318 energy(sigma->0) = -90.34761524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3393346E-02 (-0.6765057E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0481019 magnetization
Broyden mixing:
rms(total) = 0.12756E-01 rms(broyden)= 0.12747E-01
rms(prec ) = 0.23170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
2.7183 2.5684 0.9526 1.1405 1.1405 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2878.57476281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45588980
PAW double counting = 5724.54951385 -5663.11317273
entropy T*S EENTRO = 0.01720699
eigenvalues EBANDS = -565.35363600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34528962 eV
energy without entropy = -90.36249660 energy(sigma->0) = -90.35102528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2750927E-02 (-0.1322471E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0473990 magnetization
Broyden mixing:
rms(total) = 0.78609E-02 rms(broyden)= 0.78600E-02
rms(prec ) = 0.15096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
3.4827 2.5231 2.1415 0.9318 1.0917 1.0917 1.0879 1.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2879.34920635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43496390
PAW double counting = 5704.46095721 -5643.02014495
entropy T*S EENTRO = 0.01710482
eigenvalues EBANDS = -564.56538644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34804054 eV
energy without entropy = -90.36514536 energy(sigma->0) = -90.35374215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3104697E-02 (-0.1367814E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0459831 magnetization
Broyden mixing:
rms(total) = 0.54830E-02 rms(broyden)= 0.54800E-02
rms(prec ) = 0.89910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
4.4079 2.4383 2.4383 1.0102 1.0102 1.1448 1.1448 1.0507 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2880.88637825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47439775
PAW double counting = 5716.99930468 -5655.55930636
entropy T*S EENTRO = 0.01700442
eigenvalues EBANDS = -563.06983876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35114524 eV
energy without entropy = -90.36814966 energy(sigma->0) = -90.35681338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2398582E-02 (-0.4255052E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0449736 magnetization
Broyden mixing:
rms(total) = 0.41360E-02 rms(broyden)= 0.41346E-02
rms(prec ) = 0.61828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7872
5.2584 2.7017 2.2327 1.5035 1.0727 1.0727 1.0947 1.0947 0.9205 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2881.39935283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48705438
PAW double counting = 5721.67174582 -5660.23503862
entropy T*S EENTRO = 0.01701444
eigenvalues EBANDS = -562.56863829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35354382 eV
energy without entropy = -90.37055826 energy(sigma->0) = -90.35921530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1343969E-02 (-0.5903147E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0467054 magnetization
Broyden mixing:
rms(total) = 0.32153E-02 rms(broyden)= 0.32119E-02
rms(prec ) = 0.45584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
5.8236 2.9092 2.6329 1.8110 1.0367 1.0367 1.1549 1.1549 1.2080 0.9161
0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2881.27894096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46999854
PAW double counting = 5714.96693309 -5653.52604682
entropy T*S EENTRO = 0.01702541
eigenvalues EBANDS = -562.67752832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35488779 eV
energy without entropy = -90.37191320 energy(sigma->0) = -90.36056293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.8762674E-03 (-0.1776182E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0466569 magnetization
Broyden mixing:
rms(total) = 0.17217E-02 rms(broyden)= 0.17211E-02
rms(prec ) = 0.22665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8406
6.3437 2.9913 2.4905 2.0430 1.0220 1.0220 1.1357 1.1357 1.0446 0.9955
0.9955 0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2881.37916409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47185921
PAW double counting = 5717.93601744 -5656.49576871
entropy T*S EENTRO = 0.01699329
eigenvalues EBANDS = -562.57937248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35576406 eV
energy without entropy = -90.37275735 energy(sigma->0) = -90.36142849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1453864E-03 (-0.3549599E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0464784 magnetization
Broyden mixing:
rms(total) = 0.92946E-03 rms(broyden)= 0.92909E-03
rms(prec ) = 0.13179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9190
6.7201 3.4412 2.5781 2.3844 1.5862 1.1385 1.1385 1.0786 1.0786 0.9013
0.9013 1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2881.35901223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47066219
PAW double counting = 5717.90148912 -5656.46127279
entropy T*S EENTRO = 0.01699583
eigenvalues EBANDS = -562.59844284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35590944 eV
energy without entropy = -90.37290527 energy(sigma->0) = -90.36157472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2274021E-03 (-0.3499983E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0462425 magnetization
Broyden mixing:
rms(total) = 0.46451E-03 rms(broyden)= 0.46395E-03
rms(prec ) = 0.65781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9279
7.3513 4.0308 2.6430 2.2553 1.6839 1.0063 1.0063 1.1072 1.1072 1.0697
1.0697 0.9582 0.8511 0.8511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2881.35610882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47057019
PAW double counting = 5718.98281703 -5657.54277121
entropy T*S EENTRO = 0.01698506
eigenvalues EBANDS = -562.60130037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35613685 eV
energy without entropy = -90.37312191 energy(sigma->0) = -90.36179853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3736022E-04 (-0.2936668E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0461934 magnetization
Broyden mixing:
rms(total) = 0.42228E-03 rms(broyden)= 0.42222E-03
rms(prec ) = 0.56656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
7.5566 4.1728 2.6363 2.2443 2.2443 1.0255 1.0255 1.2137 1.2137 1.2395
1.2395 0.9858 0.9858 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2881.35105803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47049282
PAW double counting = 5719.00552919 -5657.56558167
entropy T*S EENTRO = 0.01698861
eigenvalues EBANDS = -562.60621640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35617421 eV
energy without entropy = -90.37316282 energy(sigma->0) = -90.36183708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.5771459E-04 (-0.1025333E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0462004 magnetization
Broyden mixing:
rms(total) = 0.21671E-03 rms(broyden)= 0.21646E-03
rms(prec ) = 0.28526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
7.7381 4.5924 2.6853 2.6853 2.1434 1.7023 1.0198 1.0198 1.1297 1.1297
1.1008 1.1008 0.9035 0.9035 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2881.33739572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47008769
PAW double counting = 5718.29757553 -5656.85760250
entropy T*S EENTRO = 0.01699680
eigenvalues EBANDS = -562.61956500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35623192 eV
energy without entropy = -90.37322873 energy(sigma->0) = -90.36189752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8769862E-05 (-0.3398426E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0462004 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.03852008
-Hartree energ DENC = -2881.32722584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46949791
PAW double counting = 5718.08455777 -5656.64447309
entropy T*S EENTRO = 0.01699295
eigenvalues EBANDS = -562.62926166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35624069 eV
energy without entropy = -90.37323364 energy(sigma->0) = -90.36190501
--------------------------------------------------------------------------------------------------------
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 -79.6564 2 -79.6310 3 -79.6939 4 -79.6587 5 -93.1432
6 -93.0650 7 -93.0462 8 -92.6702 9 -39.6834 10 -39.6565
11 -39.6288 12 -39.6111 13 -39.6178 14 -39.7038 15 -39.6067
16 -39.5398 17 -39.6701 18 -44.1866
E-fermi : -5.7480 XC(G=0): -2.6437 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2596 2.00000
2 -24.0246 2.00000
3 -23.6570 2.00000
4 -23.3353 2.00000
5 -14.0594 2.00000
6 -13.4496 2.00000
7 -12.5884 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.753 -0.048 -0.021 0.006 0.060 0.027 -0.007
-16.753 20.556 0.061 0.027 -0.007 -0.077 -0.034 0.009
-0.048 0.061 -10.247 0.011 -0.037 12.657 -0.015 0.049
-0.021 0.027 0.011 -10.246 0.060 -0.015 12.656 -0.081
0.006 -0.007 -0.037 0.060 -10.337 0.049 -0.081 12.777
0.060 -0.077 12.657 -0.015 0.049 -15.554 0.020 -0.066
0.027 -0.034 -0.015 12.656 -0.081 0.020 -15.552 0.109
-0.007 0.009 0.049 -0.081 12.777 -0.066 0.109 -15.715
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.167 0.073 -0.019 0.068 0.030 -0.008
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0.167 0.155 2.274 -0.023 0.073 0.285 -0.016 0.051
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-0.008 -0.004 0.051 -0.083 0.407 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.03785 1072.46639 -132.39211 -53.31821 -38.02278 -588.95986
Hartree 731.80670 1463.63696 685.90128 -58.87823 -28.06412 -434.69819
E(xc) -204.38343 -203.41978 -204.48428 0.10521 0.01782 -0.26405
Local -1288.40691 -3079.88150 -1149.46810 121.37637 67.80023 1015.55305
n-local 17.16387 16.21171 15.53263 0.20709 -0.33636 -0.20047
augment 7.56805 6.00633 8.25865 -0.65658 -0.06099 0.23432
Kinetic 755.04703 714.77750 766.26831 -8.40925 -1.37743 7.95930
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7094839 -2.6693354 -2.8505659 0.4264024 -0.0436255 -0.3758960
in kB -4.3410737 -4.2767486 -4.5671121 0.6831722 -0.0698958 -0.6022520
external PRESSURE = -4.3949781 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.190E+03 0.621E+02 0.382E+02 -.210E+03 -.709E+02 -.241E+01 0.196E+02 0.879E+01 0.845E-04 -.570E-03 0.396E-03
-.540E+02 -.426E+02 0.135E+03 0.469E+02 0.385E+02 -.149E+03 0.708E+01 0.405E+01 0.131E+02 0.562E-03 0.482E-03 0.529E-03
0.184E+02 0.526E+02 -.138E+03 -.519E+01 -.543E+02 0.147E+03 -.133E+02 0.173E+01 -.894E+01 -.159E-03 -.327E-03 0.216E-03
0.103E+03 -.140E+03 0.402E+02 -.126E+03 0.131E+03 -.691E+02 0.221E+02 0.860E+01 0.290E+02 -.805E-03 0.340E-03 -.512E-03
0.116E+03 0.134E+03 -.550E+01 -.119E+03 -.137E+03 0.530E+01 0.269E+01 0.216E+01 0.237E+00 -.660E-03 -.571E-03 0.254E-03
-.165E+03 0.632E+02 0.236E+02 0.169E+03 -.637E+02 -.233E+02 -.356E+01 0.650E+00 -.316E+00 0.108E-02 -.944E-03 0.418E-03
0.846E+02 -.371E+02 -.149E+03 -.863E+02 0.387E+02 0.152E+03 0.167E+01 -.148E+01 -.311E+01 -.244E-03 0.102E-02 -.478E-03
-.280E+02 -.145E+03 0.465E+02 0.277E+02 0.148E+03 -.469E+02 0.401E+00 -.357E+01 0.414E+00 -.112E-03 0.161E-02 0.144E-03
0.112E+02 0.422E+02 -.266E+02 -.114E+02 -.448E+02 0.284E+02 0.138E+00 0.257E+01 -.183E+01 -.619E-04 -.875E-04 0.132E-04
0.447E+02 0.136E+02 0.276E+02 -.471E+02 -.134E+02 -.296E+02 0.246E+01 -.170E+00 0.196E+01 -.627E-04 -.639E-04 0.589E-04
-.334E+02 0.257E+02 0.348E+02 0.350E+02 -.273E+02 -.372E+02 -.152E+01 0.152E+01 0.239E+01 0.105E-03 -.132E-03 -.715E-05
-.430E+02 0.153E+01 -.310E+02 0.449E+02 -.105E+01 0.335E+02 -.183E+01 -.507E+00 -.251E+01 0.108E-03 -.596E-04 0.536E-04
0.485E+02 0.809E+00 -.204E+02 -.516E+02 -.125E+01 0.209E+02 0.313E+01 0.397E+00 -.466E+00 -.360E-04 0.192E-04 -.127E-04
-.119E+02 -.149E+02 -.469E+02 0.134E+02 0.157E+02 0.495E+02 -.156E+01 -.794E+00 -.263E+01 0.332E-06 0.570E-04 0.470E-04
0.285E+02 -.254E+02 0.243E+02 -.315E+02 0.262E+02 -.248E+02 0.306E+01 -.803E+00 0.456E+00 0.241E-04 0.147E-03 0.623E-04
-.244E+02 -.258E+02 0.307E+02 0.263E+02 0.271E+02 -.329E+02 -.180E+01 -.125E+01 0.220E+01 -.163E-04 0.145E-03 0.222E-04
-.249E+02 -.289E+02 -.242E+02 0.259E+02 0.299E+02 0.268E+02 -.101E+01 -.106E+01 -.262E+01 -.453E-04 0.119E-03 -.344E-04
-.448E+02 -.893E+02 -.187E+02 0.504E+02 0.967E+02 0.201E+02 -.514E+01 -.696E+01 -.121E+01 -.524E-03 -.553E-03 -.164E-03
-----------------------------------------------------------------------------------------------
-.107E+02 -.247E+02 -.349E+02 -.497E-13 0.284E-13 -.355E-13 0.107E+02 0.246E+02 0.349E+02 -.761E-03 0.626E-03 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68321 2.36278 4.75490 -0.048710 0.012885 0.045629
5.43866 4.74724 3.74291 -0.041511 -0.053291 -0.012698
3.32212 3.76150 6.61313 -0.018161 -0.004616 0.003175
2.81292 6.35873 6.00346 -0.505437 -0.612457 0.050347
3.29610 2.44201 5.63380 -0.020801 0.029565 0.038667
5.95828 3.30618 4.31856 -0.026375 0.066349 -0.032958
2.66863 5.17002 7.15135 0.018464 0.106625 -0.123044
5.28543 6.38219 3.80263 0.169655 0.136247 -0.023335
3.23007 1.22682 6.49142 0.007575 0.002412 -0.033034
2.12978 2.52253 4.70676 0.043763 -0.010720 0.014541
6.66450 2.60139 3.22091 0.032936 -0.043896 0.013825
6.82872 3.54521 5.50449 0.022881 -0.026831 0.002969
1.21289 4.97246 7.37242 -0.005668 -0.045846 0.032307
3.40484 5.55512 8.38725 -0.025034 0.002562 0.016088
3.87033 6.77005 3.57539 0.000836 0.008169 -0.052088
6.14684 6.98195 2.74455 0.026363 0.006666 -0.043839
5.76245 6.91013 5.12626 -0.083027 -0.041493 -0.039948
3.38509 7.10888 6.16038 0.452252 0.467671 0.143395
-----------------------------------------------------------------------------------
total drift: -0.006466 -0.017135 0.007458
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3562406912 eV
energy without entropy= -90.3732336431 energy(sigma->0) = -90.36190501
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.982 0.005 4.218
3 1.234 2.977 0.004 4.216
4 1.244 2.956 0.011 4.210
5 0.671 0.955 0.305 1.931
6 0.671 0.958 0.309 1.939
7 0.673 0.959 0.298 1.930
8 0.687 0.979 0.206 1.872
9 0.152 0.001 0.000 0.153
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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.75 1.14 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 160.991
User time (sec): 159.739
System time (sec): 1.252
Elapsed time (sec): 161.258
Maximum memory used (kb): 889660.
Average memory used (kb): N/A
Minor page faults: 148524
Major page faults: 0
Voluntary context switches: 4662