./iterations/neb0_image07_iter48_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:42:45
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 0.219 0.482- 5 1.64 6 1.64
2 0.549 0.463 0.401- 6 1.64 8 1.64
3 0.334 0.355 0.672- 5 1.64 7 1.65
4 0.365 0.590 0.549- 7 1.66 8 1.67
5 0.332 0.225 0.571- 9 1.47 10 1.49 3 1.64 1 1.64
6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.681- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.501 0.611 0.455- 16 1.49 17 1.50 2 1.64 4 1.67
9 0.329 0.108 0.660- 5 1.47
10 0.215 0.234 0.480- 5 1.49
11 0.663 0.250 0.325- 6 1.48
12 0.694 0.330 0.556- 6 1.49
13 0.148 0.535 0.680- 7 1.50
14 0.351 0.570 0.808- 7 1.49
15 0.345 0.810 0.418- 18 0.75
16 0.488 0.684 0.325- 8 1.49
17 0.601 0.681 0.542- 8 1.50
18 0.329 0.779 0.484- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469964070 0.219147990 0.482461520
0.548525930 0.462942720 0.400664810
0.333921970 0.354788710 0.672042910
0.365062750 0.590404480 0.549215760
0.332077100 0.225462290 0.571395710
0.598704430 0.313013440 0.442630170
0.296908700 0.515502070 0.680826200
0.501434090 0.610520600 0.454506550
0.328816480 0.107588120 0.659732570
0.215224420 0.234011590 0.479537840
0.663382430 0.250482840 0.325105390
0.693714100 0.329800030 0.556041340
0.148441300 0.534835670 0.679505360
0.351208110 0.570270360 0.808423060
0.344568950 0.809667750 0.417536060
0.488318280 0.683675080 0.325324390
0.601016390 0.680927760 0.542028330
0.328796630 0.779476470 0.484080010
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)
0.46996407 0.21914799 0.48246152
0.54852593 0.46294272 0.40066481
0.33392197 0.35478871 0.67204291
0.36506275 0.59040448 0.54921576
0.33207710 0.22546229 0.57139571
0.59870443 0.31301344 0.44263017
0.29690870 0.51550207 0.68082620
0.50143409 0.61052060 0.45450655
0.32881648 0.10758812 0.65973257
0.21522442 0.23401159 0.47953784
0.66338243 0.25048284 0.32510539
0.69371410 0.32980003 0.55604134
0.14844130 0.53483567 0.67950536
0.35120811 0.57027036 0.80842306
0.34456895 0.80966775 0.41753606
0.48831828 0.68367508 0.32532439
0.60101639 0.68092776 0.54202833
0.32879663 0.77947647 0.48408001
position of ions in cartesian coordinates (Angst):
4.69964070 2.19147990 4.82461520
5.48525930 4.62942720 4.00664810
3.33921970 3.54788710 6.72042910
3.65062750 5.90404480 5.49215760
3.32077100 2.25462290 5.71395710
5.98704430 3.13013440 4.42630170
2.96908700 5.15502070 6.80826200
5.01434090 6.10520600 4.54506550
3.28816480 1.07588120 6.59732570
2.15224420 2.34011590 4.79537840
6.63382430 2.50482840 3.25105390
6.93714100 3.29800030 5.56041340
1.48441300 5.34835670 6.79505360
3.51208110 5.70270360 8.08423060
3.44568950 8.09667750 4.17536060
4.88318280 6.83675080 3.25324390
6.01016390 6.80927760 5.42028330
3.28796630 7.79476470 4.84080010
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3740154E+03 (-0.1430907E+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 = 1121.74323215
-Hartree energ DENC = -2912.90283930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36591801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00411047
eigenvalues EBANDS = -267.91987593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.01536339 eV
energy without entropy = 374.01125292 energy(sigma->0) = 374.01399324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3702069E+03 (-0.3573009E+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 = 1121.74323215
-Hartree energ DENC = -2912.90283930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36591801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00469867
eigenvalues EBANDS = -638.12738665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.80844087 eV
energy without entropy = 3.80374221 energy(sigma->0) = 3.80687465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000956E+03 (-0.9975732E+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 = 1121.74323215
-Hartree energ DENC = -2912.90283930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36591801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01497850
eigenvalues EBANDS = -738.23323537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.28712801 eV
energy without entropy = -96.30210651 energy(sigma->0) = -96.29212085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4433976E+01 (-0.4423199E+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 = 1121.74323215
-Hartree energ DENC = -2912.90283930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36591801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01905186
eigenvalues EBANDS = -742.67128515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.72110443 eV
energy without entropy = -100.74015629 energy(sigma->0) = -100.72745505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8802349E-01 (-0.8798871E-01)
number of electron 50.0000117 magnetization
augmentation part 2.6945283 magnetization
Broyden mixing:
rms(total) = 0.22603E+01 rms(broyden)= 0.22594E+01
rms(prec ) = 0.27630E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -2912.90283930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36591801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01868193
eigenvalues EBANDS = -742.75893871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.80912792 eV
energy without entropy = -100.82780985 energy(sigma->0) = -100.81535523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8586382E+01 (-0.3056831E+01)
number of electron 50.0000100 magnetization
augmentation part 2.1273452 magnetization
Broyden mixing:
rms(total) = 0.11829E+01 rms(broyden)= 0.11826E+01
rms(prec ) = 0.13157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3014.56227567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11541163
PAW double counting = 3142.00335729 -3080.37838589
entropy T*S EENTRO = 0.02359293
eigenvalues EBANDS = -637.80282908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.22274544 eV
energy without entropy = -92.24633837 energy(sigma->0) = -92.23060975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8633620E+00 (-0.1665548E+00)
number of electron 50.0000098 magnetization
augmentation part 2.0397846 magnetization
Broyden mixing:
rms(total) = 0.48173E+00 rms(broyden)= 0.48167E+00
rms(prec ) = 0.58703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1121 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3041.20675342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25935498
PAW double counting = 4835.83553738 -4774.33104379
entropy T*S EENTRO = 0.01991876
eigenvalues EBANDS = -612.31478064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35938340 eV
energy without entropy = -91.37930216 energy(sigma->0) = -91.36602299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3834941E+00 (-0.5669602E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0596466 magnetization
Broyden mixing:
rms(total) = 0.16318E+00 rms(broyden)= 0.16317E+00
rms(prec ) = 0.22398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1767 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3057.03346644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54458144
PAW double counting = 5592.65358123 -5531.15529397
entropy T*S EENTRO = 0.01665271
eigenvalues EBANDS = -597.38032756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97588926 eV
energy without entropy = -90.99254197 energy(sigma->0) = -90.98144016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8570660E-01 (-0.1304668E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0614213 magnetization
Broyden mixing:
rms(total) = 0.43207E-01 rms(broyden)= 0.43184E-01
rms(prec ) = 0.87766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5781
2.4552 1.0938 1.0938 1.6696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3073.02495506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53692513
PAW double counting = 5883.48810424 -5822.04387691
entropy T*S EENTRO = 0.01623235
eigenvalues EBANDS = -582.24099575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89018266 eV
energy without entropy = -90.90641500 energy(sigma->0) = -90.89559344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1031349E-01 (-0.4674363E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0511103 magnetization
Broyden mixing:
rms(total) = 0.31052E-01 rms(broyden)= 0.31039E-01
rms(prec ) = 0.54639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6406
2.4687 2.4687 0.9519 1.1567 1.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3083.24250577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94052059
PAW double counting = 5901.75037873 -5840.32108868
entropy T*S EENTRO = 0.01674469
eigenvalues EBANDS = -572.40230207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87986916 eV
energy without entropy = -90.89661385 energy(sigma->0) = -90.88545072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4932702E-02 (-0.1452905E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0592142 magnetization
Broyden mixing:
rms(total) = 0.17019E-01 rms(broyden)= 0.17010E-01
rms(prec ) = 0.32164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
2.5585 2.4367 0.9209 1.1497 1.1497 1.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3084.47237325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83376522
PAW double counting = 5809.65562787 -5748.17713863
entropy T*S EENTRO = 0.01669027
eigenvalues EBANDS = -571.11975668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88480186 eV
energy without entropy = -90.90149213 energy(sigma->0) = -90.89036529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1998211E-02 (-0.2423843E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0592977 magnetization
Broyden mixing:
rms(total) = 0.13547E-01 rms(broyden)= 0.13547E-01
rms(prec ) = 0.23216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7263
3.3342 2.6060 1.7920 0.9635 1.0913 1.1486 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3086.93500915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91904119
PAW double counting = 5827.76225695 -5766.28315240
entropy T*S EENTRO = 0.01658420
eigenvalues EBANDS = -568.74490421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88680008 eV
energy without entropy = -90.90338427 energy(sigma->0) = -90.89232814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4456489E-02 (-0.4016293E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0547209 magnetization
Broyden mixing:
rms(total) = 0.69141E-02 rms(broyden)= 0.69052E-02
rms(prec ) = 0.11445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
3.8393 2.4131 2.2625 0.9467 1.1153 1.1153 1.0305 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3089.40461851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97250862
PAW double counting = 5839.94428182 -5778.46751697
entropy T*S EENTRO = 0.01661060
eigenvalues EBANDS = -566.33090547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89125656 eV
energy without entropy = -90.90786717 energy(sigma->0) = -90.89679343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1691413E-02 (-0.4699781E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0554223 magnetization
Broyden mixing:
rms(total) = 0.43783E-02 rms(broyden)= 0.43778E-02
rms(prec ) = 0.76639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8920
5.1444 2.6464 2.4086 0.9373 1.1885 1.2213 1.2213 1.1300 1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3089.77043166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97615349
PAW double counting = 5840.88579561 -5779.40650063
entropy T*S EENTRO = 0.01666205
eigenvalues EBANDS = -565.97301017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89294798 eV
energy without entropy = -90.90961002 energy(sigma->0) = -90.89850199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3458185E-02 (-0.7435915E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0558787 magnetization
Broyden mixing:
rms(total) = 0.30418E-02 rms(broyden)= 0.30393E-02
rms(prec ) = 0.45337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8873
5.9205 2.7039 2.3480 1.7442 1.0576 1.0576 1.0974 1.0974 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3090.10628249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97269253
PAW double counting = 5839.09192534 -5777.61488150
entropy T*S EENTRO = 0.01677399
eigenvalues EBANDS = -565.63501738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89640616 eV
energy without entropy = -90.91318016 energy(sigma->0) = -90.90199749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7147017E-03 (-0.7238397E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0560817 magnetization
Broyden mixing:
rms(total) = 0.21276E-02 rms(broyden)= 0.21274E-02
rms(prec ) = 0.32501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8590
6.1909 2.7513 2.4698 1.8007 0.9113 1.0225 1.0225 1.0920 1.0920 1.0478
1.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3090.08021779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96648557
PAW double counting = 5836.22072837 -5774.74263987
entropy T*S EENTRO = 0.01675680
eigenvalues EBANDS = -565.65661729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89712086 eV
energy without entropy = -90.91387767 energy(sigma->0) = -90.90270647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.7068960E-03 (-0.1213094E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0562317 magnetization
Broyden mixing:
rms(total) = 0.93533E-03 rms(broyden)= 0.93311E-03
rms(prec ) = 0.16645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0065
7.1108 3.4098 2.5676 2.1683 1.1047 1.1047 1.4731 1.1100 1.1100 0.9211
0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3090.06794161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96432549
PAW double counting = 5837.38135505 -5775.90280731
entropy T*S EENTRO = 0.01669935
eigenvalues EBANDS = -565.66784207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89782776 eV
energy without entropy = -90.91452711 energy(sigma->0) = -90.90339421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5424820E-03 (-0.5673767E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0562101 magnetization
Broyden mixing:
rms(total) = 0.10741E-02 rms(broyden)= 0.10739E-02
rms(prec ) = 0.13573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9819
7.2842 3.6599 2.4907 2.4907 1.5911 1.0510 1.0510 1.0710 1.0710 1.0839
1.0839 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3090.00258643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96014397
PAW double counting = 5836.66938843 -5775.19093296
entropy T*S EENTRO = 0.01670029
eigenvalues EBANDS = -565.72946688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89837024 eV
energy without entropy = -90.91507053 energy(sigma->0) = -90.90393700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9440492E-04 (-0.6135980E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0562270 magnetization
Broyden mixing:
rms(total) = 0.73973E-03 rms(broyden)= 0.73970E-03
rms(prec ) = 0.95006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0579
7.5539 4.4258 2.6505 2.3748 1.9961 1.1371 1.1371 1.1318 1.1318 1.1739
1.1739 0.9356 0.9941 0.9941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3089.98146794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95895696
PAW double counting = 5836.49171027 -5775.01298292
entropy T*S EENTRO = 0.01671695
eigenvalues EBANDS = -565.74978131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89846465 eV
energy without entropy = -90.91518159 energy(sigma->0) = -90.90403696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.6679074E-04 (-0.2109114E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0560252 magnetization
Broyden mixing:
rms(total) = 0.40847E-03 rms(broyden)= 0.40763E-03
rms(prec ) = 0.52535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9515
7.5505 4.4397 2.6520 2.4200 1.9743 1.1333 1.1333 1.1076 1.1076 1.1238
1.1238 0.9469 1.0160 1.0160 0.5282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3090.00494178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96110506
PAW double counting = 5837.42312515 -5775.94496382
entropy T*S EENTRO = 0.01674538
eigenvalues EBANDS = -565.72798478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89853144 eV
energy without entropy = -90.91527682 energy(sigma->0) = -90.90411323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7565332E-05 (-0.2542812E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0560252 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1121.74323215
-Hartree energ DENC = -3090.00335894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96098825
PAW double counting = 5837.29722495 -5775.81904024
entropy T*S EENTRO = 0.01673314
eigenvalues EBANDS = -565.72946950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89853900 eV
energy without entropy = -90.91527214 energy(sigma->0) = -90.90411672
--------------------------------------------------------------------------------------------------------
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 -79.6767 2 -79.6676 3 -79.7056 4 -79.6733 5 -93.0802
6 -93.0707 7 -93.2630 8 -93.2330 9 -39.6487 10 -39.7045
11 -39.6736 12 -39.6553 13 -39.7444 14 -39.7591 15 -40.3379
16 -39.6523 17 -39.6658 18 -40.4981
E-fermi : -5.7480 XC(G=0): -2.5700 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7887 2.00000
3 -23.7414 2.00000
4 -23.1924 2.00000
5 -14.2491 2.00000
6 -13.0238 2.00000
7 -13.0004 2.00000
8 -11.0112 2.00000
9 -10.4997 2.00000
10 -9.9608 2.00000
11 -9.5919 2.00000
12 -9.2742 2.00000
13 -9.2037 2.00000
14 -8.9179 2.00000
15 -8.5037 2.00000
16 -8.4450 2.00000
17 -8.0226 2.00000
18 -7.6075 2.00000
19 -7.5507 2.00000
20 -7.1069 2.00000
21 -6.9040 2.00000
22 -6.6494 2.00000
23 -6.2213 2.00412
24 -6.1578 2.01360
25 -5.9090 1.98282
26 0.1627 0.00000
27 0.3259 0.00000
28 0.4435 0.00000
29 0.6282 0.00000
30 0.7660 0.00000
31 1.3046 0.00000
32 1.4381 0.00000
33 1.4996 0.00000
34 1.5418 0.00000
35 1.7552 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3160 2.00000
2 -23.7893 2.00000
3 -23.7418 2.00000
4 -23.1929 2.00000
5 -14.2493 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
13.676 -16.757 -0.047 -0.024 0.004 0.059 0.030 -0.005
-16.757 20.561 0.060 0.030 -0.005 -0.076 -0.038 0.007
-0.047 0.060 -10.250 0.010 -0.038 12.662 -0.013 0.051
-0.024 0.030 0.010 -10.248 0.059 -0.013 12.659 -0.079
0.004 -0.005 -0.038 0.059 -10.342 0.051 -0.079 12.785
0.059 -0.076 12.662 -0.013 0.051 -15.560 0.017 -0.069
0.030 -0.038 -0.013 12.659 -0.079 0.017 -15.556 0.106
-0.005 0.007 0.051 -0.079 12.785 -0.069 0.106 -15.725
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.166 0.081 -0.016 0.067 0.033 -0.006
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0.166 0.153 2.276 -0.025 0.075 0.285 -0.014 0.052
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-0.006 -0.003 0.052 -0.081 0.410 0.015 -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 39.23487 1267.37013 -184.86391 -71.40558 -34.49544 -721.69353
Hartree 762.56685 1713.38562 614.04363 -54.64398 -31.61721 -472.81570
E(xc) -204.68218 -204.00553 -204.79346 -0.12495 -0.11430 -0.60499
Local -1382.56046 -3540.91455 -1014.19459 125.02733 64.26036 1172.51939
n-local 14.38625 14.27523 15.70244 0.62310 1.20277 -0.11588
augment 7.64244 6.99662 7.70810 -0.04371 -0.12214 0.75894
Kinetic 752.63893 735.39214 754.62399 -0.96966 0.32855 22.93740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2402317 0.0327169 -4.2407438 -1.5374566 -0.5574054 0.9856456
in kB -5.1914258 0.0524183 -6.7944236 -2.4632782 -0.8930624 1.5791790
external PRESSURE = -3.9778104 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
-----------------------------------------------------------------------------------------------
-.366E+02 0.200E+03 0.719E+02 0.383E+02 -.219E+03 -.816E+02 -.163E+01 0.193E+02 0.976E+01 -.135E-03 -.163E-02 -.358E-03
-.109E+03 -.418E+02 0.173E+03 0.108E+03 0.428E+02 -.193E+03 0.107E+01 -.964E+00 0.199E+02 0.408E-03 -.424E-03 -.502E-03
0.607E+02 0.660E+02 -.193E+03 -.532E+02 -.717E+02 0.211E+03 -.771E+01 0.619E+01 -.179E+02 0.528E-03 -.103E-02 0.133E-02
0.956E+02 -.149E+03 0.494E+00 -.107E+03 0.158E+03 -.748E+01 0.120E+02 -.984E+01 0.706E+01 -.602E-03 0.721E-03 0.208E-03
0.123E+03 0.141E+03 -.822E+01 -.126E+03 -.143E+03 0.887E+01 0.234E+01 0.195E+01 -.599E+00 0.795E-03 0.779E-03 0.669E-03
-.175E+03 0.744E+02 0.369E+02 0.178E+03 -.745E+02 -.370E+02 -.312E+01 0.676E-01 0.169E-01 -.337E-03 -.148E-02 0.379E-03
0.109E+03 -.824E+02 -.141E+03 -.111E+03 0.833E+02 0.143E+03 0.197E+01 -.964E+00 -.314E+01 0.198E-03 -.137E-02 0.398E-03
-.786E+02 -.154E+03 0.523E+02 0.824E+02 0.156E+03 -.541E+02 -.389E+01 -.213E+01 0.192E+01 -.359E-04 0.107E-02 0.282E-03
0.114E+02 0.425E+02 -.294E+02 -.115E+02 -.453E+02 0.314E+02 0.530E-01 0.260E+01 -.199E+01 0.172E-04 -.623E-04 0.666E-04
0.466E+02 0.139E+02 0.271E+02 -.491E+02 -.138E+02 -.290E+02 0.248E+01 -.175E+00 0.196E+01 -.371E-04 -.261E-04 -.158E-05
-.329E+02 0.238E+02 0.387E+02 0.344E+02 -.253E+02 -.414E+02 -.141E+01 0.137E+01 0.258E+01 0.872E-04 -.183E-03 -.162E-03
-.464E+02 0.517E+01 -.292E+02 0.484E+02 -.494E+01 0.317E+02 -.203E+01 -.385E+00 -.238E+01 0.100E-03 -.365E-04 0.166E-03
0.507E+02 -.129E+02 -.130E+02 -.537E+02 0.133E+02 0.128E+02 0.311E+01 -.402E+00 -.119E-01 -.156E-03 -.218E-04 0.128E-03
-.514E+01 -.222E+02 -.489E+02 0.638E+01 0.234E+02 0.515E+02 -.113E+01 -.117E+01 -.273E+01 0.305E-04 0.336E-04 0.156E-03
0.833E+01 -.290E+02 0.310E+02 -.743E+01 0.315E+02 -.357E+02 -.101E+01 -.207E+01 0.457E+01 0.721E-04 0.116E-03 0.208E-04
-.417E+01 -.313E+02 0.443E+02 0.370E+01 0.328E+02 -.469E+02 0.188E+00 -.152E+01 0.280E+01 0.359E-04 0.248E-03 -.186E-03
-.394E+02 -.324E+02 -.199E+02 0.414E+02 0.337E+02 0.216E+02 -.203E+01 -.149E+01 -.180E+01 0.726E-04 0.170E-03 0.122E-03
0.209E+02 -.243E+02 -.900E+01 -.224E+02 0.226E+02 0.136E+02 0.120E+01 0.210E+01 -.459E+01 0.495E-04 0.111E-03 0.707E-04
-----------------------------------------------------------------------------------------------
-.438E+00 -.124E+02 -.154E+02 -.355E-13 0.355E-14 -.391E-13 0.453E+00 0.124E+02 0.153E+02 0.109E-02 -.302E-02 0.278E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69964 2.19148 4.82462 0.085913 -0.022203 0.009430
5.48526 4.62943 4.00665 0.151873 0.043925 0.049786
3.33922 3.54789 6.72043 -0.154527 0.467953 0.270284
3.65063 5.90404 5.49216 0.140750 -0.253690 0.069994
3.32077 2.25462 5.71396 0.013074 -0.120251 0.057707
5.98704 3.13013 4.42630 0.095436 -0.066488 -0.046982
2.96909 5.15502 6.80826 0.202200 -0.039449 -0.383832
5.01434 6.10521 4.54507 -0.109191 -0.091986 0.190646
3.28816 1.07588 6.59733 -0.062943 -0.260620 0.007724
2.15224 2.34012 4.79538 -0.001939 -0.025717 -0.023305
6.63382 2.50483 3.25105 0.037748 -0.041024 -0.047433
6.93714 3.29800 5.56041 -0.009381 -0.162229 0.108187
1.48441 5.34836 6.79505 0.172313 -0.005763 -0.179583
3.51208 5.70270 8.08423 0.107875 -0.056847 -0.112063
3.44569 8.09668 4.17536 -0.119512 0.472950 -0.133339
4.88318 6.83675 3.25324 -0.277067 -0.011967 0.235901
6.01016 6.80928 5.42028 -0.010620 -0.211336 -0.112249
3.28797 7.79476 4.84080 -0.262000 0.384742 0.039126
-----------------------------------------------------------------------------------
total drift: 0.015859 0.001213 -0.008916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.8985390031 eV
energy without entropy= -90.9152721418 energy(sigma->0) = -90.90411672
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.215
2 1.238 2.977 0.005 4.220
3 1.237 2.971 0.005 4.214
4 1.235 2.963 0.005 4.202
5 0.675 0.965 0.310 1.950
6 0.674 0.965 0.310 1.950
7 0.670 0.942 0.294 1.905
8 0.671 0.938 0.294 1.903
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.160 0.001 0.000 0.162
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.158 0.002 0.000 0.159
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 152.978
User time (sec): 152.214
System time (sec): 0.764
Elapsed time (sec): 153.164
Maximum memory used (kb): 879896.
Average memory used (kb): N/A
Minor page faults: 143196
Major page faults: 0
Voluntary context switches: 2388