iterations/neb0_image07_iter164_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 04:08:23
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 0.241 0.492- 5 1.63 6 1.65
2 0.599 0.467 0.418- 8 1.65 6 1.66
3 0.306 0.348 0.682- 7 1.65 5 1.65
4 0.354 0.545 0.508- 8 1.65 7 1.66
5 0.333 0.223 0.578- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.617 0.305 0.452- 11 1.49 12 1.50 1 1.65 2 1.66
7 0.291 0.510 0.657- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.496 0.594 0.439- 16 1.49 17 1.49 2 1.65 4 1.65
9 0.343 0.100 0.662- 5 1.48
10 0.222 0.214 0.479- 5 1.49
11 0.664 0.236 0.329- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.147 0.548 0.658- 7 1.48
14 0.370 0.586 0.758- 7 1.49
15 0.348 0.893 0.492- 18 0.75
16 0.455 0.654 0.309- 8 1.49
17 0.565 0.691 0.527- 8 1.49
18 0.318 0.834 0.527- 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)
0.470398680 0.241289920 0.492193400
0.598694010 0.466669490 0.418401090
0.305854460 0.348391230 0.682015710
0.353832570 0.545245650 0.507818330
0.332659370 0.222672850 0.578081700
0.616559680 0.305027550 0.451549290
0.290641500 0.510378300 0.656957210
0.495930220 0.593695790 0.438845970
0.342534480 0.100370930 0.661580030
0.221747330 0.214324850 0.478837920
0.664447410 0.235862640 0.329106670
0.713013990 0.282108100 0.563985290
0.147084590 0.548170110 0.658468760
0.369552590 0.585792900 0.758414060
0.348345490 0.893260110 0.491694500
0.454934610 0.653773280 0.309209300
0.565377680 0.691115520 0.527128650
0.318477340 0.834368590 0.526769970
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)
0.47039868 0.24128992 0.49219340
0.59869401 0.46666949 0.41840109
0.30585446 0.34839123 0.68201571
0.35383257 0.54524565 0.50781833
0.33265937 0.22267285 0.57808170
0.61655968 0.30502755 0.45154929
0.29064150 0.51037830 0.65695721
0.49593022 0.59369579 0.43884597
0.34253448 0.10037093 0.66158003
0.22174733 0.21432485 0.47883792
0.66444741 0.23586264 0.32910667
0.71301399 0.28210810 0.56398529
0.14708459 0.54817011 0.65846876
0.36955259 0.58579290 0.75841406
0.34834549 0.89326011 0.49169450
0.45493461 0.65377328 0.30920930
0.56537768 0.69111552 0.52712865
0.31847734 0.83436859 0.52676997
position of ions in cartesian coordinates (Angst):
4.70398680 2.41289920 4.92193400
5.98694010 4.66669490 4.18401090
3.05854460 3.48391230 6.82015710
3.53832570 5.45245650 5.07818330
3.32659370 2.22672850 5.78081700
6.16559680 3.05027550 4.51549290
2.90641500 5.10378300 6.56957210
4.95930220 5.93695790 4.38845970
3.42534480 1.00370930 6.61580030
2.21747330 2.14324850 4.78837920
6.64447410 2.35862640 3.29106670
7.13013990 2.82108100 5.63985290
1.47084590 5.48170110 6.58468760
3.69552590 5.85792900 7.58414060
3.48345490 8.93260110 4.91694500
4.54934610 6.53773280 3.09209300
5.65377680 6.91115520 5.27128650
3.18477340 8.34368590 5.26769970
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
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) : 0.3705940E+03 (-0.1431552E+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 = 1104.63016981
-Hartree energ DENC = -2897.34520177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11644138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00073851
eigenvalues EBANDS = -269.53143979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.59404910 eV
energy without entropy = 370.59478761 energy(sigma->0) = 370.59429527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3674156E+03 (-0.3547792E+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 = 1104.63016981
-Hartree energ DENC = -2897.34520177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11644138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00478973
eigenvalues EBANDS = -636.95252262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17849452 eV
energy without entropy = 3.17370479 energy(sigma->0) = 3.17689795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9954267E+02 (-0.9922763E+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 = 1104.63016981
-Hartree energ DENC = -2897.34520177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11644138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01514076
eigenvalues EBANDS = -736.50553995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36417178 eV
energy without entropy = -96.37931254 energy(sigma->0) = -96.36921870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4632057E+01 (-0.4619771E+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 = 1104.63016981
-Hartree energ DENC = -2897.34520177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11644138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01851130
eigenvalues EBANDS = -741.14096702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99622832 eV
energy without entropy = -101.01473961 energy(sigma->0) = -101.00239875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9631120E-01 (-0.9623823E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6878272 magnetization
Broyden mixing:
rms(total) = 0.22529E+01 rms(broyden)= 0.22520E+01
rms(prec ) = 0.27549E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -2897.34520177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11644138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01822829
eigenvalues EBANDS = -741.23699522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09253951 eV
energy without entropy = -101.11076781 energy(sigma->0) = -101.09861561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8558973E+01 (-0.3052015E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1206785 magnetization
Broyden mixing:
rms(total) = 0.11820E+01 rms(broyden)= 0.11816E+01
rms(prec ) = 0.13141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
1.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -2998.37784903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89740453
PAW double counting = 3135.13633353 -3073.50037435
entropy T*S EENTRO = 0.02214951
eigenvalues EBANDS = -636.97655160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53356641 eV
energy without entropy = -92.55571592 energy(sigma->0) = -92.54094958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8445109E+00 (-0.1721851E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0349957 magnetization
Broyden mixing:
rms(total) = 0.47770E+00 rms(broyden)= 0.47764E+00
rms(prec ) = 0.58155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1131 1.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3024.55482155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04166326
PAW double counting = 4818.99830728 -4757.47802628
entropy T*S EENTRO = 0.01960587
eigenvalues EBANDS = -611.98110508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68905549 eV
energy without entropy = -91.70866136 energy(sigma->0) = -91.69559078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3701628E+00 (-0.5256359E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0544559 magnetization
Broyden mixing:
rms(total) = 0.16443E+00 rms(broyden)= 0.16442E+00
rms(prec ) = 0.22345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.2004 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3040.01940006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31913901
PAW double counting = 5566.08017347 -5504.56760681
entropy T*S EENTRO = 0.01696202
eigenvalues EBANDS = -597.41348130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31889266 eV
energy without entropy = -91.33585469 energy(sigma->0) = -91.32454667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8228625E-01 (-0.1306713E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0563660 magnetization
Broyden mixing:
rms(total) = 0.42298E-01 rms(broyden)= 0.42278E-01
rms(prec ) = 0.84999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
2.4196 1.0949 1.0949 1.6604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3055.85480612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32156625
PAW double counting = 5864.29250967 -5802.83384775
entropy T*S EENTRO = 0.01675463
eigenvalues EBANDS = -582.44410411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23660642 eV
energy without entropy = -91.25336105 energy(sigma->0) = -91.24219130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.8620973E-02 (-0.4042798E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0465355 magnetization
Broyden mixing:
rms(total) = 0.28783E-01 rms(broyden)= 0.28772E-01
rms(prec ) = 0.52359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
2.4814 2.4814 0.9598 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3065.32971579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68850833
PAW double counting = 5874.98636041 -5813.54071416
entropy T*S EENTRO = 0.01745033
eigenvalues EBANDS = -573.31519556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22798544 eV
energy without entropy = -91.24543578 energy(sigma->0) = -91.23380222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4152761E-02 (-0.1054689E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0526941 magnetization
Broyden mixing:
rms(total) = 0.13266E-01 rms(broyden)= 0.13259E-01
rms(prec ) = 0.29311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
2.7520 1.8467 1.8295 0.9721 1.1805 1.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3067.01828525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62035816
PAW double counting = 5799.73439687 -5738.24477926
entropy T*S EENTRO = 0.01760251
eigenvalues EBANDS = -571.60675225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23213821 eV
energy without entropy = -91.24974072 energy(sigma->0) = -91.23800571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2896261E-02 (-0.2558062E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0523080 magnetization
Broyden mixing:
rms(total) = 0.91817E-02 rms(broyden)= 0.91807E-02
rms(prec ) = 0.18606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7411
3.4297 2.5338 1.9399 0.9967 0.9967 1.1454 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3069.90061882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71886948
PAW double counting = 5817.30563378 -5755.81514054
entropy T*S EENTRO = 0.01762857
eigenvalues EBANDS = -568.82672795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23503447 eV
energy without entropy = -91.25266304 energy(sigma->0) = -91.24091066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3700761E-02 (-0.1081921E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0519179 magnetization
Broyden mixing:
rms(total) = 0.55378E-02 rms(broyden)= 0.55367E-02
rms(prec ) = 0.10200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
3.7879 2.4719 2.1375 0.9354 1.1350 1.1350 1.1919 1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3071.39778578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71990834
PAW double counting = 5809.16137425 -5747.66587441
entropy T*S EENTRO = 0.01770429
eigenvalues EBANDS = -567.33938293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23873523 eV
energy without entropy = -91.25643951 energy(sigma->0) = -91.24463666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2777378E-02 (-0.5513462E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0512358 magnetization
Broyden mixing:
rms(total) = 0.31987E-02 rms(broyden)= 0.31964E-02
rms(prec ) = 0.61023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
5.0933 2.6154 2.3046 0.9267 1.0941 1.2000 1.2000 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3072.03890110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73096644
PAW double counting = 5817.08086650 -5755.58763635
entropy T*S EENTRO = 0.01781587
eigenvalues EBANDS = -566.70994498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24151261 eV
energy without entropy = -91.25932848 energy(sigma->0) = -91.24745123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1829141E-02 (-0.2288817E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0504926 magnetization
Broyden mixing:
rms(total) = 0.31849E-02 rms(broyden)= 0.31841E-02
rms(prec ) = 0.47239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8962
5.7610 2.6894 2.3377 1.8173 1.1364 1.1364 1.1044 1.1044 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3072.40420065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73928253
PAW double counting = 5820.97864572 -5759.48770382
entropy T*S EENTRO = 0.01783048
eigenvalues EBANDS = -566.35251700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24334175 eV
energy without entropy = -91.26117222 energy(sigma->0) = -91.24928524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1427557E-02 (-0.1869145E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0509289 magnetization
Broyden mixing:
rms(total) = 0.13542E-02 rms(broyden)= 0.13532E-02
rms(prec ) = 0.22672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
6.7233 3.0871 2.4622 2.0974 1.0768 1.0768 1.1641 1.1641 1.1138 0.9357
0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3072.37854603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73026942
PAW double counting = 5816.93167052 -5755.43988115
entropy T*S EENTRO = 0.01780708
eigenvalues EBANDS = -566.37141016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24476930 eV
energy without entropy = -91.26257639 energy(sigma->0) = -91.25070500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.5743797E-03 (-0.6968035E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0515073 magnetization
Broyden mixing:
rms(total) = 0.11550E-02 rms(broyden)= 0.11543E-02
rms(prec ) = 0.16075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0711
7.1701 3.6487 2.6324 2.2738 1.7105 1.0900 1.0900 1.1368 1.1368 0.9299
1.0174 1.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3072.29493065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72414639
PAW double counting = 5815.12785132 -5753.63494786
entropy T*S EENTRO = 0.01780188
eigenvalues EBANDS = -566.45058577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24534368 eV
energy without entropy = -91.26314556 energy(sigma->0) = -91.25127764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.3315920E-03 (-0.4396873E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0512364 magnetization
Broyden mixing:
rms(total) = 0.50382E-03 rms(broyden)= 0.50338E-03
rms(prec ) = 0.65764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0647
7.4961 4.1139 2.6701 2.3541 1.8316 1.0592 1.0592 1.1508 1.1508 1.0452
1.0452 0.9130 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3072.30387315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72552870
PAW double counting = 5816.28242160 -5754.79023305
entropy T*S EENTRO = 0.01780521
eigenvalues EBANDS = -566.44264559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24567527 eV
energy without entropy = -91.26348049 energy(sigma->0) = -91.25161035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5117326E-04 (-0.4066997E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0511688 magnetization
Broyden mixing:
rms(total) = 0.26464E-03 rms(broyden)= 0.26458E-03
rms(prec ) = 0.37931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1003
7.6995 4.3239 2.4973 2.4973 2.2582 1.0936 1.0936 1.3400 1.3400 1.1703
1.1703 1.0444 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3072.29836933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72538317
PAW double counting = 5816.58495126 -5755.09268518
entropy T*S EENTRO = 0.01780166
eigenvalues EBANDS = -566.44812903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24572645 eV
energy without entropy = -91.26352811 energy(sigma->0) = -91.25166034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4695454E-04 (-0.8173362E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0511417 magnetization
Broyden mixing:
rms(total) = 0.26882E-03 rms(broyden)= 0.26857E-03
rms(prec ) = 0.35056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0916
7.9012 4.7092 2.7037 2.7037 1.9056 1.9056 1.0849 1.0849 1.1635 1.1635
1.1244 1.1244 0.9162 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3072.29368477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72538041
PAW double counting = 5816.54565588 -5755.05329663
entropy T*S EENTRO = 0.01780032
eigenvalues EBANDS = -566.45294961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24577340 eV
energy without entropy = -91.26357372 energy(sigma->0) = -91.25170684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6747425E-05 (-0.1421008E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0511417 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.63016981
-Hartree energ DENC = -3072.28991177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72506701
PAW double counting = 5816.48742753 -5754.99502327
entropy T*S EENTRO = 0.01780269
eigenvalues EBANDS = -566.45646334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24578015 eV
energy without entropy = -91.26358284 energy(sigma->0) = -91.25171438
--------------------------------------------------------------------------------------------------------
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 -79.7280 2 -79.7070 3 -79.6939 4 -79.6849 5 -93.1111
6 -93.2523 7 -93.1857 8 -93.1392 9 -39.6505 10 -39.5916
11 -39.7144 12 -39.7244 13 -39.8106 14 -39.7654 15 -40.5798
16 -39.6949 17 -39.6546 18 -40.5885
E-fermi : -5.7523 XC(G=0): -2.5797 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3301 2.00000
2 -23.8014 2.00000
3 -23.7325 2.00000
4 -23.2243 2.00000
5 -14.1941 2.00000
6 -13.0925 2.00000
7 -12.9037 2.00000
8 -10.9831 2.00000
9 -10.4092 2.00000
10 -9.6036 2.00000
11 -9.4126 2.00000
12 -9.3115 2.00000
13 -9.2124 2.00000
14 -9.0153 2.00000
15 -8.7268 2.00000
16 -8.5934 2.00000
17 -8.1354 2.00000
18 -7.6941 2.00000
19 -7.4693 2.00000
20 -7.2120 2.00000
21 -6.9750 2.00000
22 -6.8756 2.00000
23 -6.2586 2.00201
24 -6.1389 2.01973
25 -5.9085 1.97013
26 0.1976 0.00000
27 0.3198 0.00000
28 0.5259 0.00000
29 0.5520 0.00000
30 0.6733 0.00000
31 1.1877 0.00000
32 1.3800 0.00000
33 1.5117 0.00000
34 1.5779 0.00000
35 1.7814 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3305 2.00000
2 -23.8019 2.00000
3 -23.7329 2.00000
4 -23.2248 2.00000
5 -14.1943 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.689 -16.774 -0.021 -0.024 -0.003 0.027 0.030 0.004
-16.774 20.583 0.027 0.030 0.004 -0.034 -0.038 -0.005
-0.021 0.027 -10.244 0.012 -0.040 12.654 -0.016 0.054
-0.024 0.030 0.012 -10.256 0.062 -0.016 12.670 -0.083
-0.003 0.004 -0.040 0.062 -10.363 0.054 -0.083 12.813
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0.004 -0.005 0.054 -0.083 12.813 -0.072 0.111 -15.764
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.075 0.080 0.006 0.030 0.032 0.003
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0.003 0.001 0.055 -0.084 0.431 0.016 -0.024 0.083
------------------------ 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 338.48265 1113.25455 -347.10916 -59.56422 -125.86304 -709.58932
Hartree 987.20788 1597.13214 487.95371 -45.91557 -83.24820 -461.46335
E(xc) -204.33127 -203.93897 -204.69598 0.06481 -0.17003 -0.64056
Local -1900.34175 -3272.44122 -730.25425 107.67504 203.25379 1147.05495
n-local 15.35503 14.80230 14.81493 -1.25002 0.66209 1.13161
augment 7.33289 7.03675 7.88151 0.08603 0.08970 0.72467
Kinetic 745.08874 733.62848 760.73825 -0.82443 5.58684 22.46177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6727801 -2.9929098 -3.1379303 0.2716353 0.3111491 -0.3202187
in kB -5.8844450 -4.7951722 -5.0275208 0.4352079 0.4985160 -0.5130472
external PRESSURE = -5.2357127 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
-----------------------------------------------------------------------------------------------
-.326E+02 0.172E+03 0.662E+02 0.313E+02 -.181E+03 -.759E+02 0.162E+01 0.873E+01 0.963E+01 0.278E-03 -.124E-03 0.622E-04
-.187E+03 -.672E+02 0.114E+03 0.204E+03 0.731E+02 -.124E+03 -.162E+02 -.622E+01 0.102E+02 0.650E-03 0.392E-03 -.451E-03
0.965E+02 0.644E+02 -.214E+03 -.984E+02 -.722E+02 0.239E+03 0.191E+01 0.771E+01 -.241E+02 -.356E-03 0.114E-04 0.415E-03
0.125E+03 -.118E+03 0.766E+02 -.141E+03 0.116E+03 -.919E+02 0.152E+02 0.233E+01 0.155E+02 -.318E-03 0.290E-03 -.245E-03
0.103E+03 0.152E+03 -.133E+02 -.105E+03 -.155E+03 0.129E+02 0.221E+01 0.275E+01 0.408E+00 -.784E-03 -.329E-03 0.461E-03
-.166E+03 0.901E+02 0.338E+02 0.169E+03 -.926E+02 -.342E+02 -.301E+01 0.268E+01 0.309E+00 0.787E-03 0.104E-02 -.383E-03
0.100E+03 -.111E+03 -.129E+03 -.101E+03 0.113E+03 0.131E+03 0.841E+00 -.191E+01 -.182E+01 0.345E-05 0.337E-03 -.914E-04
-.515E+02 -.162E+03 0.716E+02 0.518E+02 0.165E+03 -.717E+02 -.379E+00 -.364E+01 0.171E+00 0.265E-03 -.465E-03 -.573E-04
0.593E+01 0.426E+02 -.288E+02 -.571E+01 -.453E+02 0.307E+02 -.210E+00 0.265E+01 -.181E+01 -.549E-04 -.138E-03 0.745E-04
0.438E+02 0.193E+02 0.291E+02 -.461E+02 -.195E+02 -.311E+02 0.233E+01 0.179E+00 0.212E+01 -.114E-03 -.307E-04 -.531E-05
-.276E+02 0.271E+02 0.398E+02 0.286E+02 -.285E+02 -.425E+02 -.103E+01 0.150E+01 0.264E+01 0.820E-04 -.606E-05 -.865E-04
-.422E+02 0.149E+02 -.287E+02 0.441E+02 -.152E+02 0.309E+02 -.201E+01 0.516E+00 -.232E+01 0.968E-04 0.342E-04 0.387E-04
0.491E+02 -.198E+02 -.125E+02 -.522E+02 0.206E+02 0.125E+02 0.311E+01 -.814E+00 -.337E-01 -.434E-04 0.293E-04 0.508E-04
-.117E+02 -.300E+02 -.452E+02 0.134E+02 0.315E+02 0.474E+02 -.168E+01 -.162E+01 -.214E+01 0.863E-05 0.859E-04 0.754E-04
-.149E+01 -.182E+02 0.134E+02 0.356E+01 0.223E+02 -.158E+02 -.203E+01 -.402E+01 0.238E+01 0.209E-04 -.105E-04 0.411E-04
0.610E+01 -.292E+02 0.465E+02 -.683E+01 0.304E+02 -.493E+02 0.939E+00 -.131E+01 0.277E+01 0.230E-04 0.376E-04 -.528E-04
-.292E+02 -.403E+02 -.190E+02 0.307E+02 0.424E+02 0.209E+02 -.149E+01 -.208E+01 -.188E+01 -.111E-04 0.379E-04 0.481E-05
0.178E+02 0.187E+01 -.933E+01 -.199E+02 -.592E+01 0.118E+02 0.205E+01 0.399E+01 -.239E+01 0.383E-04 0.285E-04 0.351E-04
-----------------------------------------------------------------------------------------------
-.215E+01 -.114E+02 -.970E+01 0.000E+00 0.631E-13 -.391E-13 0.215E+01 0.114E+02 0.968E+01 0.571E-03 0.122E-02 -.114E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70399 2.41290 4.92193 0.368654 -0.027217 -0.047752
5.98694 4.66669 4.18401 0.039596 -0.390054 0.076834
3.05854 3.48391 6.82016 0.038830 -0.004053 -0.015863
3.53833 5.45246 5.07818 -0.060260 0.091862 0.215211
3.32659 2.22673 5.78082 -0.169501 -0.112545 0.052311
6.16560 3.05028 4.51549 -0.265703 0.166009 -0.042591
2.90641 5.10378 6.56957 0.213197 0.143505 -0.247365
4.95930 5.93696 4.38846 -0.125988 -0.004904 0.043805
3.42534 1.00371 6.61580 0.010652 0.003993 0.012170
2.21747 2.14325 4.78838 -0.014172 -0.012749 0.055597
6.64447 2.35863 3.29107 -0.021066 0.061843 -0.032625
7.13014 2.82108 5.63985 -0.116717 0.195380 -0.081663
1.47085 5.48170 6.58469 -0.017112 0.001636 -0.022911
3.69553 5.85793 7.58414 -0.057625 -0.092032 0.101107
3.48345 8.93260 4.91695 0.040680 0.080264 -0.055325
4.54935 6.53773 3.09209 0.205112 -0.083360 -0.064163
5.65378 6.91116 5.27129 -0.000155 0.046502 0.018673
3.18477 8.34369 5.26770 -0.068423 -0.064080 0.034553
-----------------------------------------------------------------------------------
total drift: -0.006380 0.021228 -0.020059
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2457801498 eV
energy without entropy= -91.2635828419 energy(sigma->0) = -91.25171438
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.236 2.965 0.005 4.206
3 1.241 2.960 0.006 4.208
4 1.239 2.962 0.005 4.207
5 0.673 0.957 0.307 1.937
6 0.669 0.942 0.297 1.909
7 0.676 0.957 0.299 1.931
8 0.674 0.953 0.301 1.928
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.69 1.22 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 154.926
User time (sec): 153.662
System time (sec): 1.264
Elapsed time (sec): 155.184
Maximum memory used (kb): 886416.
Average memory used (kb): N/A
Minor page faults: 169798
Major page faults: 0
Voluntary context switches: 4461