./iterations/neb0_image07_iter270_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:06:17
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 0.480 0.209 0.503- 5 1.64 6 1.65
2 0.580 0.452 0.431- 6 1.63 8 1.64
3 0.314 0.354 0.663- 7 1.64 5 1.65
4 0.350 0.573 0.503- 8 1.65 7 1.66
5 0.338 0.211 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.294 0.455- 11 1.48 12 1.48 2 1.63 1 1.65
7 0.290 0.516 0.647- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.497 0.593 0.430- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.341 0.106 0.692- 5 1.49
10 0.229 0.187 0.487- 5 1.49
11 0.662 0.237 0.327- 6 1.48
12 0.715 0.281 0.562- 6 1.48
13 0.144 0.542 0.648- 7 1.49
14 0.361 0.584 0.759- 7 1.49
15 0.338 0.925 0.496- 18 0.75
16 0.470 0.636 0.291- 8 1.48
17 0.579 0.694 0.504- 8 1.49
18 0.308 0.879 0.547- 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)
0.479754090 0.209094000 0.502637600
0.579605300 0.451698250 0.430748990
0.314285270 0.354406040 0.663075700
0.350294440 0.573056080 0.503369540
0.338349630 0.210714250 0.585653590
0.613000680 0.293816650 0.455124600
0.289918250 0.515984860 0.646919770
0.496787490 0.592908190 0.430392050
0.341420910 0.106379700 0.692231830
0.229212950 0.186772550 0.486505500
0.661883540 0.237429060 0.326844650
0.715049790 0.280959050 0.562197080
0.143611950 0.541728430 0.648104640
0.361397190 0.583741960 0.758827560
0.338475230 0.924571540 0.496169580
0.470396100 0.636271320 0.291262510
0.578809330 0.693933320 0.503817580
0.307833630 0.879052620 0.547174930
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)
0.47975409 0.20909400 0.50263760
0.57960530 0.45169825 0.43074899
0.31428527 0.35440604 0.66307570
0.35029444 0.57305608 0.50336954
0.33834963 0.21071425 0.58565359
0.61300068 0.29381665 0.45512460
0.28991825 0.51598486 0.64691977
0.49678749 0.59290819 0.43039205
0.34142091 0.10637970 0.69223183
0.22921295 0.18677255 0.48650550
0.66188354 0.23742906 0.32684465
0.71504979 0.28095905 0.56219708
0.14361195 0.54172843 0.64810464
0.36139719 0.58374196 0.75882756
0.33847523 0.92457154 0.49616958
0.47039610 0.63627132 0.29126251
0.57880933 0.69393332 0.50381758
0.30783363 0.87905262 0.54717493
position of ions in cartesian coordinates (Angst):
4.79754090 2.09094000 5.02637600
5.79605300 4.51698250 4.30748990
3.14285270 3.54406040 6.63075700
3.50294440 5.73056080 5.03369540
3.38349630 2.10714250 5.85653590
6.13000680 2.93816650 4.55124600
2.89918250 5.15984860 6.46919770
4.96787490 5.92908190 4.30392050
3.41420910 1.06379700 6.92231830
2.29212950 1.86772550 4.86505500
6.61883540 2.37429060 3.26844650
7.15049790 2.80959050 5.62197080
1.43611950 5.41728430 6.48104640
3.61397190 5.83741960 7.58827560
3.38475230 9.24571540 4.96169580
4.70396100 6.36271320 2.91262510
5.78809330 6.93933320 5.03817580
3.07833630 8.79052620 5.47174930
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1338
Maximum index for augmentation-charges 4064 (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) : 0.3713261E+03 (-0.1432082E+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 = 1082.40107118
-Hartree energ DENC = -2873.99058464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09585322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01542961
eigenvalues EBANDS = -269.92052473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.32606263 eV
energy without entropy = 371.31063302 energy(sigma->0) = 371.32091943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3676863E+03 (-0.3564007E+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 = 1082.40107118
-Hartree energ DENC = -2873.99058464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09585322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00649913
eigenvalues EBANDS = -637.59789220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.63976467 eV
energy without entropy = 3.63326554 energy(sigma->0) = 3.63759829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1000048E+03 (-0.9969342E+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 = 1082.40107118
-Hartree energ DENC = -2873.99058464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09585322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01418167
eigenvalues EBANDS = -737.61036909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36502968 eV
energy without entropy = -96.37921135 energy(sigma->0) = -96.36975690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4800795E+01 (-0.4788781E+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 = 1082.40107118
-Hartree energ DENC = -2873.99058464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09585322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01679507
eigenvalues EBANDS = -742.41377752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16582470 eV
energy without entropy = -101.18261977 energy(sigma->0) = -101.17142306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9574183E-01 (-0.9569819E-01)
number of electron 50.0000099 magnetization
augmentation part 2.7006290 magnetization
Broyden mixing:
rms(total) = 0.22665E+01 rms(broyden)= 0.22656E+01
rms(prec ) = 0.27690E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -2873.99058464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09585322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01653521
eigenvalues EBANDS = -742.50925949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26156653 eV
energy without entropy = -101.27810174 energy(sigma->0) = -101.26707827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8638684E+01 (-0.3094353E+01)
number of electron 50.0000083 magnetization
augmentation part 2.1321291 magnetization
Broyden mixing:
rms(total) = 0.11862E+01 rms(broyden)= 0.11859E+01
rms(prec ) = 0.13183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -2975.64968094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91705016
PAW double counting = 3152.18977365 -3090.57841599
entropy T*S EENTRO = 0.01787186
eigenvalues EBANDS = -637.55570342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62288230 eV
energy without entropy = -92.64075416 energy(sigma->0) = -92.62883959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8589132E+00 (-0.1703974E+00)
number of electron 50.0000081 magnetization
augmentation part 2.0464187 magnetization
Broyden mixing:
rms(total) = 0.47970E+00 rms(broyden)= 0.47963E+00
rms(prec ) = 0.58335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1134 1.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3001.90704445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08509809
PAW double counting = 4857.01942839 -4795.53314674
entropy T*S EENTRO = 0.01536194
eigenvalues EBANDS = -612.47988868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76396907 eV
energy without entropy = -91.77933101 energy(sigma->0) = -91.76908971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3753827E+00 (-0.5466439E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0657276 magnetization
Broyden mixing:
rms(total) = 0.16160E+00 rms(broyden)= 0.16159E+00
rms(prec ) = 0.22074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.1909 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3017.46897562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38575839
PAW double counting = 5627.04611133 -5565.57149011
entropy T*S EENTRO = 0.01370193
eigenvalues EBANDS = -597.82991465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38858635 eV
energy without entropy = -91.40228828 energy(sigma->0) = -91.39315366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8232031E-01 (-0.1275710E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0671392 magnetization
Broyden mixing:
rms(total) = 0.42157E-01 rms(broyden)= 0.42137E-01
rms(prec ) = 0.85295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
2.4616 1.0940 1.0940 1.6947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3033.19082121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38524759
PAW double counting = 5922.96311033 -5861.54386145
entropy T*S EENTRO = 0.01355075
eigenvalues EBANDS = -582.96971441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30626603 eV
energy without entropy = -91.31981678 energy(sigma->0) = -91.31078295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9108164E-02 (-0.4361576E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0570630 magnetization
Broyden mixing:
rms(total) = 0.29716E-01 rms(broyden)= 0.29705E-01
rms(prec ) = 0.52697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
2.4986 2.4986 0.9561 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3043.19655053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77781239
PAW double counting = 5938.23269991 -5876.82665608
entropy T*S EENTRO = 0.01388037
eigenvalues EBANDS = -573.33456631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29715787 eV
energy without entropy = -91.31103824 energy(sigma->0) = -91.30178466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4887301E-02 (-0.1322469E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0646041 magnetization
Broyden mixing:
rms(total) = 0.15377E-01 rms(broyden)= 0.15368E-01
rms(prec ) = 0.30334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6771
2.8286 1.9987 1.9987 0.9456 1.1453 1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3044.41346295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67582767
PAW double counting = 5852.21770710 -5790.76388717
entropy T*S EENTRO = 0.01389179
eigenvalues EBANDS = -572.06834398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30204517 eV
energy without entropy = -91.31593696 energy(sigma->0) = -91.30667577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3104788E-02 (-0.2888623E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0644330 magnetization
Broyden mixing:
rms(total) = 0.10536E-01 rms(broyden)= 0.10536E-01
rms(prec ) = 0.18710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
3.7671 2.5365 2.1188 1.1585 1.1585 0.9433 1.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3047.50102302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78430773
PAW double counting = 5876.94342836 -5815.48845335
entropy T*S EENTRO = 0.01384511
eigenvalues EBANDS = -569.09347716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30514996 eV
energy without entropy = -91.31899507 energy(sigma->0) = -91.30976499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.3737748E-02 (-0.1957713E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0614774 magnetization
Broyden mixing:
rms(total) = 0.48087E-02 rms(broyden)= 0.48043E-02
rms(prec ) = 0.89246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8283
4.1201 2.3603 2.3603 0.9476 1.3300 1.1649 1.1716 1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3049.26760070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80629011
PAW double counting = 5878.13551320 -5816.68254685
entropy T*S EENTRO = 0.01390911
eigenvalues EBANDS = -567.35067495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30888771 eV
energy without entropy = -91.32279681 energy(sigma->0) = -91.31352407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3386494E-02 (-0.7838715E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0627824 magnetization
Broyden mixing:
rms(total) = 0.31134E-02 rms(broyden)= 0.31112E-02
rms(prec ) = 0.53631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9527
5.6429 2.6739 2.3677 1.7303 1.1072 1.1072 0.9158 1.0148 1.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3049.55655074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79671881
PAW double counting = 5878.98022836 -5817.52538524
entropy T*S EENTRO = 0.01399243
eigenvalues EBANDS = -567.05750019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31227420 eV
energy without entropy = -91.32626663 energy(sigma->0) = -91.31693834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1306096E-02 (-0.1982378E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0620462 magnetization
Broyden mixing:
rms(total) = 0.25939E-02 rms(broyden)= 0.25931E-02
rms(prec ) = 0.39695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8946
5.8687 2.7161 2.0265 2.0265 1.1346 1.1346 0.9338 0.9338 1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3049.82246070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80356335
PAW double counting = 5882.14497590 -5820.69303050
entropy T*S EENTRO = 0.01398281
eigenvalues EBANDS = -566.79683353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31358030 eV
energy without entropy = -91.32756310 energy(sigma->0) = -91.31824123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9574068E-03 (-0.2451652E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0622361 magnetization
Broyden mixing:
rms(total) = 0.18243E-02 rms(broyden)= 0.18225E-02
rms(prec ) = 0.27639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9891
6.8095 3.1408 2.4988 2.0151 1.1564 1.1564 1.1405 0.9566 0.9954 1.0054
1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3049.72564415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79487381
PAW double counting = 5877.98763317 -5816.53393345
entropy T*S EENTRO = 0.01392546
eigenvalues EBANDS = -566.88761491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31453770 eV
energy without entropy = -91.32846316 energy(sigma->0) = -91.31917952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.5803011E-03 (-0.5908625E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0622538 magnetization
Broyden mixing:
rms(total) = 0.13872E-02 rms(broyden)= 0.13870E-02
rms(prec ) = 0.18597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9558
7.0569 3.3134 2.5218 2.1393 1.5042 1.1389 1.1389 0.9082 0.9507 0.9507
0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3049.74460552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79501639
PAW double counting = 5879.10458429 -5817.65124471
entropy T*S EENTRO = 0.01394233
eigenvalues EBANDS = -566.86903316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31511800 eV
energy without entropy = -91.32906034 energy(sigma->0) = -91.31976545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1706390E-03 (-0.2598264E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0623948 magnetization
Broyden mixing:
rms(total) = 0.84715E-03 rms(broyden)= 0.84679E-03
rms(prec ) = 0.11427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0306
7.3018 3.9719 2.4617 2.4617 1.7952 1.1643 1.1643 1.1061 1.1061 0.9429
0.9429 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3049.70688221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79279201
PAW double counting = 5877.78503782 -5816.33111018
entropy T*S EENTRO = 0.01395090
eigenvalues EBANDS = -566.90529935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31528864 eV
energy without entropy = -91.32923954 energy(sigma->0) = -91.31993894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 494
total energy-change (2. order) :-0.1753636E-03 (-0.2504602E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0622096 magnetization
Broyden mixing:
rms(total) = 0.23839E-03 rms(broyden)= 0.23757E-03
rms(prec ) = 0.36212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.6018 4.3696 2.6728 2.3725 1.9525 0.9959 0.9959 1.1634 1.1634 1.0947
1.0947 0.9664 0.8982 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3049.70792185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79346473
PAW double counting = 5878.09307871 -5816.63949583
entropy T*S EENTRO = 0.01395878
eigenvalues EBANDS = -566.90477092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31546401 eV
energy without entropy = -91.32942279 energy(sigma->0) = -91.32011693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2873090E-04 (-0.2920221E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0621764 magnetization
Broyden mixing:
rms(total) = 0.21783E-03 rms(broyden)= 0.21778E-03
rms(prec ) = 0.30515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0103
7.6791 4.4268 2.5172 2.5172 2.0703 1.3791 1.3791 1.0102 1.0102 1.1707
1.1707 1.0244 0.9394 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3049.70944577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79378766
PAW double counting = 5878.31327804 -5816.85973717
entropy T*S EENTRO = 0.01395633
eigenvalues EBANDS = -566.90355421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31549274 eV
energy without entropy = -91.32944907 energy(sigma->0) = -91.32014485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.2595980E-04 (-0.3564767E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0621683 magnetization
Broyden mixing:
rms(total) = 0.12743E-03 rms(broyden)= 0.12728E-03
rms(prec ) = 0.17373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0378
7.9084 4.8895 2.9142 2.6703 1.9092 1.9092 1.0230 1.0230 1.1906 1.1906
1.1411 1.1411 0.9465 0.9465 0.9009 0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3049.70774720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79380366
PAW double counting = 5878.07886083 -5816.62534541
entropy T*S EENTRO = 0.01395148
eigenvalues EBANDS = -566.90526442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31551870 eV
energy without entropy = -91.32947018 energy(sigma->0) = -91.32016919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4580966E-05 (-0.9239640E-07)
number of electron 50.0000082 magnetization
augmentation part 2.0621683 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.40107118
-Hartree energ DENC = -3049.70490288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79356270
PAW double counting = 5878.01949515 -5816.56595789
entropy T*S EENTRO = 0.01395241
eigenvalues EBANDS = -566.90789514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31552328 eV
energy without entropy = -91.32947569 energy(sigma->0) = -91.32017408
--------------------------------------------------------------------------------------------------------
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 -79.7099 2 -79.7916 3 -79.7172 4 -79.6975 5 -93.1352
6 -93.1565 7 -93.1734 8 -93.1614 9 -39.5963 10 -39.6136
11 -39.6625 12 -39.6349 13 -39.7359 14 -39.6972 15 -40.5224
16 -39.7216 17 -39.6267 18 -40.5173
E-fermi : -5.6805 XC(G=0): -2.5850 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3219 2.00000
2 -23.8176 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.041 -0.018 0.005 0.051 0.022 -0.007
-16.767 20.574 0.052 0.022 -0.007 -0.065 -0.028 0.008
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-0.018 0.022 0.012 -10.253 0.063 -0.017 12.667 -0.084
0.005 -0.007 -0.036 0.063 -10.352 0.049 -0.084 12.798
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0.022 -0.028 -0.017 12.667 -0.084 0.022 -15.567 0.113
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total augmentation occupancy for first ion, spin component: 1
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0.141 0.132 2.258 -0.027 0.072 0.278 -0.017 0.050
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-0.008 -0.004 0.050 -0.085 0.416 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 262.67713 1266.82960 -447.10771 -118.10656 -152.24080 -675.25464
Hartree 931.16312 1708.60336 409.94197 -79.66380 -93.94334 -438.40301
E(xc) -204.48968 -203.91382 -204.84684 -0.05046 -0.18415 -0.60497
Local -1770.51378 -3532.89876 -554.36004 195.53702 238.31908 1090.37081
n-local 14.85580 13.74057 15.24800 0.03380 0.08111 0.80297
augment 7.54889 6.98165 8.03818 0.08164 0.23621 0.72616
Kinetic 748.14781 730.36293 762.06164 1.70413 8.13733 22.40124
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0776400 -2.7614076 -3.4917354 -0.4642288 0.4054321 0.0385699
in kB -4.9309251 -4.4242646 -5.5943793 -0.7437769 0.6495741 0.0617959
external PRESSURE = -4.9831897 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
-----------------------------------------------------------------------------------------------
-.462E+02 0.184E+03 0.491E+02 0.483E+02 -.200E+03 -.564E+02 -.198E+01 0.167E+02 0.713E+01 0.451E-04 -.318E-03 -.127E-03
-.163E+03 -.533E+02 0.967E+02 0.173E+03 0.570E+02 -.102E+03 -.988E+01 -.359E+01 0.489E+01 0.353E-03 0.158E-03 -.249E-03
0.943E+02 0.446E+02 -.183E+03 -.942E+02 -.489E+02 0.202E+03 -.174E-02 0.422E+01 -.186E+02 -.256E-03 -.461E-04 0.434E-03
0.126E+03 -.141E+03 0.702E+02 -.143E+03 0.147E+03 -.834E+02 0.169E+02 -.705E+01 0.134E+02 0.265E-04 0.300E-03 0.215E-04
0.105E+03 0.140E+03 -.296E+02 -.108E+03 -.142E+03 0.297E+02 0.219E+01 0.267E+01 0.600E-01 -.215E-03 -.260E-03 0.844E-04
-.165E+03 0.803E+02 0.425E+02 0.168E+03 -.818E+02 -.428E+02 -.363E+01 0.125E+01 0.351E+00 0.103E-03 0.629E-03 -.205E-03
0.104E+03 -.983E+02 -.124E+03 -.105E+03 0.100E+03 0.126E+03 0.142E+01 -.176E+01 -.255E+01 -.113E-03 0.226E-03 0.293E-03
-.635E+02 -.151E+03 0.866E+02 0.644E+02 0.154E+03 -.877E+02 -.879E+00 -.306E+01 0.121E+01 0.440E-03 -.306E-03 -.134E-03
0.757E+01 0.370E+02 -.369E+02 -.747E+01 -.391E+02 0.391E+02 -.593E-01 0.222E+01 -.227E+01 -.332E-04 -.808E-04 0.442E-04
0.429E+02 0.201E+02 0.272E+02 -.451E+02 -.206E+02 -.292E+02 0.228E+01 0.514E+00 0.209E+01 -.473E-04 -.329E-04 -.866E-05
-.281E+02 0.231E+02 0.422E+02 0.291E+02 -.244E+02 -.451E+02 -.107E+01 0.121E+01 0.278E+01 0.280E-04 0.528E-05 -.659E-04
-.448E+02 0.115E+02 -.276E+02 0.470E+02 -.117E+02 0.300E+02 -.219E+01 0.294E+00 -.230E+01 0.489E-04 0.343E-04 0.269E-04
0.502E+02 -.159E+02 -.118E+02 -.534E+02 0.165E+02 0.118E+02 0.316E+01 -.539E+00 -.275E-01 -.319E-04 0.108E-04 0.634E-04
-.956E+01 -.276E+02 -.469E+02 0.110E+02 0.290E+02 0.493E+02 -.152E+01 -.143E+01 -.237E+01 -.420E-05 0.590E-04 0.770E-04
-.417E+00 -.664E+01 0.183E+02 0.252E+01 0.968E+01 -.219E+02 -.208E+01 -.306E+01 0.347E+01 0.222E-04 -.228E-04 0.265E-04
0.184E+01 -.243E+02 0.493E+02 -.243E+01 0.252E+02 -.524E+02 0.584E+00 -.958E+00 0.303E+01 0.326E-04 0.276E-04 -.571E-04
-.322E+02 -.390E+02 -.130E+02 0.339E+02 0.410E+02 0.146E+02 -.173E+01 -.213E+01 -.153E+01 -.262E-05 0.285E-04 -.145E-04
0.177E+02 0.849E+01 -.149E+02 -.198E+02 -.116E+02 0.184E+02 0.208E+01 0.309E+01 -.345E+01 0.389E-04 0.891E-05 0.179E-04
-----------------------------------------------------------------------------------------------
-.360E+01 -.864E+01 -.538E+01 0.782E-13 0.551E-13 0.355E-14 0.358E+01 0.862E+01 0.535E+01 0.434E-03 0.419E-03 0.229E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.79754 2.09094 5.02638 0.161182 0.156415 -0.097914
5.79605 4.51698 4.30749 0.010234 0.095802 -0.031465
3.14285 3.54406 6.63076 0.089887 -0.071398 -0.138280
3.50294 5.73056 5.03370 -0.076948 -0.128374 0.251071
3.38350 2.10714 5.85654 -0.190222 -0.026017 0.188710
6.13001 2.93817 4.55125 -0.054022 -0.251945 0.038567
2.89918 5.15985 6.46920 0.070907 0.101596 -0.165156
4.96787 5.92908 4.30392 0.011172 0.099377 0.116265
3.41421 1.06380 6.92232 0.033771 0.105322 -0.109122
2.29213 1.86773 4.86505 0.023196 0.024008 0.087611
6.61884 2.37429 3.26845 -0.037679 -0.062125 -0.022618
7.15050 2.80959 5.62197 0.069015 0.064447 0.043847
1.43612 5.41728 6.48105 0.013122 0.063758 -0.024117
3.61397 5.83742 7.58828 -0.051908 -0.022797 0.008909
3.38475 9.24572 4.96170 0.024269 -0.011644 -0.073779
4.70396 6.36271 2.91263 -0.004486 -0.026319 -0.084066
5.78809 6.93933 5.03818 -0.071667 -0.065584 -0.003192
3.07834 8.79053 5.47175 -0.019824 -0.044521 0.014731
-----------------------------------------------------------------------------------
total drift: -0.015522 -0.028242 -0.026621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3155232783 eV
energy without entropy= -91.3294756870 energy(sigma->0) = -91.32017408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.232 2.989 0.004 4.224
3 1.236 2.972 0.005 4.213
4 1.239 2.960 0.005 4.205
5 0.672 0.950 0.305 1.927
6 0.671 0.956 0.310 1.937
7 0.673 0.953 0.300 1.926
8 0.672 0.956 0.307 1.935
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.507
User time (sec): 157.643
System time (sec): 0.864
Elapsed time (sec): 158.677
Maximum memory used (kb): 891472.
Average memory used (kb): N/A
Minor page faults: 155241
Major page faults: 0
Voluntary context switches: 3644