iterations/neb0_image07_iter38_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:14:23
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 0.223 0.483- 6 1.63 5 1.64
2 0.547 0.463 0.400- 8 1.64 6 1.64
3 0.333 0.358 0.669- 5 1.63 7 1.63
4 0.365 0.590 0.548- 7 1.66 8 1.66
5 0.333 0.228 0.572- 9 1.47 10 1.48 3 1.63 1 1.64
6 0.599 0.313 0.442- 11 1.47 12 1.47 1 1.63 2 1.64
7 0.296 0.517 0.679- 14 1.48 13 1.48 3 1.63 4 1.66
8 0.500 0.610 0.454- 17 1.50 16 1.52 2 1.64 4 1.66
9 0.330 0.110 0.660- 5 1.47
10 0.216 0.233 0.481- 5 1.48
11 0.664 0.247 0.328- 6 1.47
12 0.693 0.329 0.554- 6 1.47
13 0.149 0.530 0.686- 7 1.48
14 0.346 0.566 0.810- 7 1.48
15 0.343 0.808 0.417- 18 0.76
16 0.496 0.682 0.320- 8 1.52
17 0.600 0.681 0.541- 8 1.50
18 0.330 0.784 0.488- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469805640 0.222846710 0.482935360
0.546809230 0.462799910 0.399698490
0.333238300 0.357992410 0.669289640
0.365075380 0.590245760 0.547873130
0.332701520 0.227543390 0.572140800
0.598741230 0.313312490 0.441593850
0.296013030 0.516707520 0.679480340
0.500439940 0.610108400 0.453736660
0.329809910 0.109894400 0.660327120
0.216305620 0.233212130 0.480819390
0.663701480 0.246959690 0.327673930
0.693402140 0.328970220 0.553611200
0.148514460 0.530052470 0.686390090
0.346175930 0.566062240 0.809737330
0.342752390 0.807635310 0.416543460
0.496481210 0.682355830 0.320175690
0.599915550 0.681332420 0.540831290
0.330203180 0.784486660 0.488200220
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)
0.46980564 0.22284671 0.48293536
0.54680923 0.46279991 0.39969849
0.33323830 0.35799241 0.66928964
0.36507538 0.59024576 0.54787313
0.33270152 0.22754339 0.57214080
0.59874123 0.31331249 0.44159385
0.29601303 0.51670752 0.67948034
0.50043994 0.61010840 0.45373666
0.32980991 0.10989440 0.66032712
0.21630562 0.23321213 0.48081939
0.66370148 0.24695969 0.32767393
0.69340214 0.32897022 0.55361120
0.14851446 0.53005247 0.68639009
0.34617593 0.56606224 0.80973733
0.34275239 0.80763531 0.41654346
0.49648121 0.68235583 0.32017569
0.59991555 0.68133242 0.54083129
0.33020318 0.78448666 0.48820022
position of ions in cartesian coordinates (Angst):
4.69805640 2.22846710 4.82935360
5.46809230 4.62799910 3.99698490
3.33238300 3.57992410 6.69289640
3.65075380 5.90245760 5.47873130
3.32701520 2.27543390 5.72140800
5.98741230 3.13312490 4.41593850
2.96013030 5.16707520 6.79480340
5.00439940 6.10108400 4.53736660
3.29809910 1.09894400 6.60327120
2.16305620 2.33212130 4.80819390
6.63701480 2.46959690 3.27673930
6.93402140 3.28970220 5.53611200
1.48514460 5.30052470 6.86390090
3.46175930 5.66062240 8.09737330
3.42752390 8.07635310 4.16543460
4.96481210 6.82355830 3.20175690
5.99915550 6.81332420 5.40831290
3.30203180 7.84486660 4.88200220
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1343
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) : 0.3758504E+03 (-0.1432361E+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 = 1142.52439076
-Hartree energ DENC = -2930.57178619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50476644
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00386700
eigenvalues EBANDS = -269.32788923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.85043276 eV
energy without entropy = 375.85429976 energy(sigma->0) = 375.85172176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3719610E+03 (-0.3588679E+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 = 1142.52439076
-Hartree energ DENC = -2930.57178619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50476644
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00511478
eigenvalues EBANDS = -641.29789835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88940542 eV
energy without entropy = 3.88429064 energy(sigma->0) = 3.88770050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1000975E+03 (-0.9976216E+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 = 1142.52439076
-Hartree energ DENC = -2930.57178619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50476644
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01377870
eigenvalues EBANDS = -741.40402327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.20805559 eV
energy without entropy = -96.22183428 energy(sigma->0) = -96.21264849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4521220E+01 (-0.4509262E+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 = 1142.52439076
-Hartree energ DENC = -2930.57178619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50476644
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01473076
eigenvalues EBANDS = -745.92619508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.72927533 eV
energy without entropy = -100.74400609 energy(sigma->0) = -100.73418558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8898331E-01 (-0.8895509E-01)
number of electron 50.0000052 magnetization
augmentation part 2.7043065 magnetization
Broyden mixing:
rms(total) = 0.22876E+01 rms(broyden)= 0.22867E+01
rms(prec ) = 0.27887E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -2930.57178619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50476644
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01455120
eigenvalues EBANDS = -746.01499884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.81825864 eV
energy without entropy = -100.83280985 energy(sigma->0) = -100.82310905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8690647E+01 (-0.3049600E+01)
number of electron 50.0000046 magnetization
augmentation part 2.1399086 magnetization
Broyden mixing:
rms(total) = 0.11966E+01 rms(broyden)= 0.11962E+01
rms(prec ) = 0.13295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
1.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3032.86662610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.28398298
PAW double counting = 3181.33614147 -3119.73950656
entropy T*S EENTRO = 0.01910189
eigenvalues EBANDS = -640.32024722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.12761160 eV
energy without entropy = -92.14671348 energy(sigma->0) = -92.13397889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8861776E+00 (-0.1697380E+00)
number of electron 50.0000046 magnetization
augmentation part 2.0501268 magnetization
Broyden mixing:
rms(total) = 0.48122E+00 rms(broyden)= 0.48115E+00
rms(prec ) = 0.58571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
1.1134 1.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3060.47860463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.48944611
PAW double counting = 4946.27496090 -4884.82148288
entropy T*S EENTRO = 0.01780074
eigenvalues EBANDS = -613.88309614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24143395 eV
energy without entropy = -91.25923469 energy(sigma->0) = -91.24736753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3815269E+00 (-0.5510603E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0693344 magnetization
Broyden mixing:
rms(total) = 0.16438E+00 rms(broyden)= 0.16437E+00
rms(prec ) = 0.22457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.1842 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3076.41603500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77470025
PAW double counting = 5727.26544394 -5665.82500248
entropy T*S EENTRO = 0.01559812
eigenvalues EBANDS = -598.83415381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85990703 eV
energy without entropy = -90.87550515 energy(sigma->0) = -90.86510640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8532208E-01 (-0.1331940E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0720161 magnetization
Broyden mixing:
rms(total) = 0.43324E-01 rms(broyden)= 0.43301E-01
rms(prec ) = 0.87678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
2.4141 1.0999 1.0999 1.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3092.34805270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76194914
PAW double counting = 6035.98642706 -5974.59971516
entropy T*S EENTRO = 0.01519319
eigenvalues EBANDS = -583.74992844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77458495 eV
energy without entropy = -90.78977815 energy(sigma->0) = -90.77964935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9764286E-02 (-0.4155782E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0623213 magnetization
Broyden mixing:
rms(total) = 0.29822E-01 rms(broyden)= 0.29809E-01
rms(prec ) = 0.54537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
2.4819 2.4819 0.9623 1.1773 1.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3101.95574256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13789391
PAW double counting = 6057.42388182 -5996.05187523
entropy T*S EENTRO = 0.01557187
eigenvalues EBANDS = -574.49409243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76482067 eV
energy without entropy = -90.78039254 energy(sigma->0) = -90.77001129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.4837024E-02 (-0.1388507E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0699263 magnetization
Broyden mixing:
rms(total) = 0.17446E-01 rms(broyden)= 0.17437E-01
rms(prec ) = 0.32523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
2.4674 2.4674 1.1790 1.1790 0.9409 1.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3103.85783762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06231142
PAW double counting = 5970.60867193 -5909.18837108
entropy T*S EENTRO = 0.01568756
eigenvalues EBANDS = -572.56966185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76965769 eV
energy without entropy = -90.78534526 energy(sigma->0) = -90.77488688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1482122E-02 (-0.2147283E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0686371 magnetization
Broyden mixing:
rms(total) = 0.11652E-01 rms(broyden)= 0.11651E-01
rms(prec ) = 0.22896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6731
3.0908 2.5319 1.6701 0.9384 1.1364 1.1721 1.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3106.06220006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14721549
PAW double counting = 5991.13653435 -5929.71996235
entropy T*S EENTRO = 0.01556266
eigenvalues EBANDS = -570.44783185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77113981 eV
energy without entropy = -90.78670248 energy(sigma->0) = -90.77632737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4828506E-02 (-0.4345001E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0648557 magnetization
Broyden mixing:
rms(total) = 0.80291E-02 rms(broyden)= 0.80207E-02
rms(prec ) = 0.13056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6738
3.6383 2.4405 2.1459 1.1304 1.1304 0.9420 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3108.63685158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19719041
PAW double counting = 5995.68320916 -5934.26345886
entropy T*S EENTRO = 0.01542316
eigenvalues EBANDS = -567.93102258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77596832 eV
energy without entropy = -90.79139148 energy(sigma->0) = -90.78110937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1365523E-02 (-0.6523032E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0663091 magnetization
Broyden mixing:
rms(total) = 0.49253E-02 rms(broyden)= 0.49245E-02
rms(prec ) = 0.86433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7412
4.3440 2.5564 2.2622 0.9838 0.9838 1.1672 1.1672 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3108.90406117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19318724
PAW double counting = 5992.89562122 -5931.47206168
entropy T*S EENTRO = 0.01551266
eigenvalues EBANDS = -567.66507405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77733384 eV
energy without entropy = -90.79284650 energy(sigma->0) = -90.78250473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.3180707E-02 (-0.9904771E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0665128 magnetization
Broyden mixing:
rms(total) = 0.35881E-02 rms(broyden)= 0.35837E-02
rms(prec ) = 0.56011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8241
5.5156 2.6774 2.2805 1.5044 1.1132 1.1132 0.9666 0.9666 1.0517 1.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3109.30419085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19357114
PAW double counting = 5994.28485926 -5932.86434705
entropy T*S EENTRO = 0.01568039
eigenvalues EBANDS = -567.26562939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78051455 eV
energy without entropy = -90.79619494 energy(sigma->0) = -90.78574135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1157689E-02 (-0.1365928E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0663593 magnetization
Broyden mixing:
rms(total) = 0.29513E-02 rms(broyden)= 0.29512E-02
rms(prec ) = 0.42283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8480
6.0989 2.6218 2.6218 1.7356 0.9211 1.0651 1.0651 1.0825 1.0825 1.0167
1.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3109.40775294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19128656
PAW double counting = 5993.06311308 -5931.64273726
entropy T*S EENTRO = 0.01565404
eigenvalues EBANDS = -567.16077768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78167224 eV
energy without entropy = -90.79732628 energy(sigma->0) = -90.78689025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9448394E-03 (-0.1627083E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0664663 magnetization
Broyden mixing:
rms(total) = 0.10088E-02 rms(broyden)= 0.10064E-02
rms(prec ) = 0.17911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9782
7.1256 3.2137 2.5024 2.1626 1.0911 1.0911 1.1163 1.1163 1.2471 0.9338
1.0690 1.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3109.43241245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18967468
PAW double counting = 5993.77050265 -5932.35030840
entropy T*S EENTRO = 0.01559583
eigenvalues EBANDS = -567.13521134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78261708 eV
energy without entropy = -90.79821291 energy(sigma->0) = -90.78781569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.5855797E-03 (-0.7511626E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0666614 magnetization
Broyden mixing:
rms(total) = 0.11697E-02 rms(broyden)= 0.11693E-02
rms(prec ) = 0.14767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
7.2444 3.7718 2.5105 2.3627 1.5472 1.0575 1.0575 1.0964 1.0964 1.1292
1.1292 0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3109.31739414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18255695
PAW double counting = 5992.49953984 -5931.07886021
entropy T*S EENTRO = 0.01558690
eigenvalues EBANDS = -567.24417396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78320266 eV
energy without entropy = -90.79878956 energy(sigma->0) = -90.78839829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1391870E-03 (-0.6853979E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0666394 magnetization
Broyden mixing:
rms(total) = 0.86286E-03 rms(broyden)= 0.86284E-03
rms(prec ) = 0.10808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0697
7.6655 4.4075 2.7087 2.4079 1.9847 1.0990 1.0990 1.1388 1.1388 1.1610
1.1610 0.9928 1.0057 1.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3109.32066710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18258945
PAW double counting = 5992.74939380 -5931.32855144
entropy T*S EENTRO = 0.01559842
eigenvalues EBANDS = -567.24124692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78334184 eV
energy without entropy = -90.79894026 energy(sigma->0) = -90.78854132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8404071E-04 (-0.2583585E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0663671 magnetization
Broyden mixing:
rms(total) = 0.48083E-03 rms(broyden)= 0.48017E-03
rms(prec ) = 0.60153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9432
7.6562 4.4131 2.6996 2.4232 1.9766 1.0997 1.0997 1.1350 1.1350 1.1468
1.1468 1.0244 0.9995 0.9995 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3109.33887526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18460427
PAW double counting = 5993.91780893 -5932.49740317
entropy T*S EENTRO = 0.01562584
eigenvalues EBANDS = -567.22472845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78342589 eV
energy without entropy = -90.79905173 energy(sigma->0) = -90.78863450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4637349E-05 (-0.2875645E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0663671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.52439076
-Hartree energ DENC = -3109.33318993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18427537
PAW double counting = 5993.75671533 -5932.33623652
entropy T*S EENTRO = 0.01562131
eigenvalues EBANDS = -567.23015804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78343052 eV
energy without entropy = -90.79905183 energy(sigma->0) = -90.78863763
--------------------------------------------------------------------------------------------------------
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 -79.6659 2 -79.6470 3 -79.7268 4 -79.7866 5 -93.0275
6 -93.0085 7 -93.2332 8 -93.2600 9 -39.6523 10 -39.6762
11 -39.7210 12 -39.6647 13 -39.7885 14 -39.7474 15 -40.3201
16 -39.5055 17 -39.6258 18 -40.4691
E-fermi : -5.7229 XC(G=0): -2.5670 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4054 2.00000
2 -23.8454 2.00000
3 -23.8187 2.00000
4 -23.2391 2.00000
5 -14.3205 2.00000
6 -13.0671 2.00000
7 -13.0536 2.00000
8 -11.0569 2.00000
9 -10.5116 2.00000
10 -9.9702 2.00000
11 -9.6485 2.00000
12 -9.2935 2.00000
13 -9.2925 2.00000
14 -8.9529 2.00000
15 -8.5561 2.00000
16 -8.4536 2.00000
17 -8.0364 2.00000
18 -7.6257 2.00000
19 -7.5477 2.00000
20 -7.1484 2.00000
21 -6.8552 2.00000
22 -6.6513 2.00000
23 -6.2191 2.00252
24 -6.1446 2.01109
25 -5.8857 1.98701
26 0.1592 0.00000
27 0.2993 0.00000
28 0.4504 0.00000
29 0.6543 0.00000
30 0.7374 0.00000
31 1.3255 0.00000
32 1.4267 0.00000
33 1.5013 0.00000
34 1.5340 0.00000
35 1.7570 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4058 2.00000
2 -23.8458 2.00000
3 -23.8192 2.00000
4 -23.2396 2.00000
5 -14.3207 2.00000
6 -13.0675 2.00000
7 -13.0538 2.00000
8 -11.0575 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
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-16.755 20.558 0.058 0.029 -0.003 -0.073 -0.037 0.004
-0.046 0.058 -10.243 0.011 -0.039 12.652 -0.015 0.052
-0.023 0.029 0.011 -10.245 0.061 -0.015 12.654 -0.081
0.003 -0.003 -0.039 0.061 -10.340 0.052 -0.081 12.781
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0.029 -0.037 -0.015 12.654 -0.081 0.020 -15.549 0.109
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.053 -0.083 0.415 0.015 -0.023 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 50.42076 1270.66652 -178.56504 -74.56196 -31.94495 -739.77583
Hartree 771.34984 1716.95742 620.99938 -56.15644 -32.37740 -481.96204
E(xc) -204.98014 -204.30345 -205.04246 -0.13740 -0.12517 -0.58692
Local -1402.25737 -3548.50471 -1027.26473 129.13887 63.35135 1199.80153
n-local 14.93903 14.40932 15.74586 0.82738 1.65179 -1.04845
augment 7.65457 7.11333 7.75316 -0.04106 -0.18758 0.81491
Kinetic 753.63743 738.09830 754.81332 -0.49936 -0.24349 24.16522
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7028212 1.9697747 -4.0274661 -1.4299624 0.1245478 1.4084096
in kB -2.7282216 3.1559283 -6.4527149 -2.2910534 0.1995476 2.2565219
external PRESSURE = -2.0083361 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.203E+03 0.704E+02 0.366E+02 -.221E+03 -.799E+02 -.112E+01 0.183E+02 0.951E+01 -.374E-03 -.170E-02 -.702E-03
-.109E+03 -.417E+02 0.176E+03 0.107E+03 0.425E+02 -.195E+03 0.173E+01 -.882E+00 0.199E+02 0.170E-03 -.100E-02 -.148E-02
0.623E+02 0.669E+02 -.192E+03 -.548E+02 -.724E+02 0.210E+03 -.753E+01 0.554E+01 -.172E+02 0.257E-03 -.711E-03 0.472E-03
0.969E+02 -.152E+03 0.148E+01 -.109E+03 0.161E+03 -.830E+01 0.116E+02 -.929E+01 0.706E+01 -.200E-02 0.121E-02 -.211E-03
0.123E+03 0.146E+03 -.110E+02 -.125E+03 -.147E+03 0.115E+02 0.242E+01 0.152E+01 -.545E+00 0.103E-02 0.643E-03 0.130E-03
-.179E+03 0.734E+02 0.402E+02 0.182E+03 -.740E+02 -.397E+02 -.292E+01 0.796E+00 -.558E+00 -.755E-03 -.145E-02 0.288E-03
0.110E+03 -.894E+02 -.139E+03 -.112E+03 0.890E+02 0.143E+03 0.229E+01 0.486E+00 -.407E+01 0.577E-03 -.393E-03 -.847E-03
-.779E+02 -.157E+03 0.544E+02 0.825E+02 0.159E+03 -.558E+02 -.433E+01 -.137E+01 0.109E+01 -.120E-02 0.704E-03 0.865E-03
0.112E+02 0.427E+02 -.296E+02 -.113E+02 -.456E+02 0.317E+02 0.547E-01 0.261E+01 -.199E+01 -.277E-05 -.176E-03 0.818E-04
0.470E+02 0.150E+02 0.270E+02 -.497E+02 -.149E+02 -.291E+02 0.252E+01 -.115E+00 0.198E+01 -.108E-03 -.315E-04 -.754E-04
-.333E+02 0.248E+02 0.381E+02 0.348E+02 -.264E+02 -.410E+02 -.146E+01 0.151E+01 0.255E+01 0.121E-03 -.220E-03 -.211E-03
-.470E+02 0.538E+01 -.292E+02 0.492E+02 -.509E+01 0.319E+02 -.208E+01 -.356E+00 -.243E+01 0.194E-03 -.514E-04 0.208E-03
0.510E+02 -.122E+02 -.149E+02 -.543E+02 0.126E+02 0.148E+02 0.319E+01 -.246E+00 -.250E+00 -.196E-03 0.344E-04 0.779E-04
-.417E+01 -.216E+02 -.497E+02 0.553E+01 0.228E+02 0.526E+02 -.103E+01 -.104E+01 -.288E+01 0.351E-04 0.117E-03 0.212E-03
0.949E+01 -.272E+02 0.319E+02 -.894E+01 0.290E+02 -.362E+02 -.734E+00 -.150E+01 0.462E+01 0.489E-04 0.804E-04 0.285E-04
-.613E+01 -.310E+02 0.438E+02 0.571E+01 0.323E+02 -.459E+02 -.599E-01 -.137E+01 0.269E+01 0.210E-04 0.284E-03 -.276E-03
-.395E+02 -.327E+02 -.198E+02 0.415E+02 0.340E+02 0.215E+02 -.203E+01 -.151E+01 -.177E+01 0.109E-03 0.247E-03 0.203E-03
0.190E+02 -.258E+02 -.108E+02 -.201E+02 0.248E+02 0.150E+02 0.916E+00 0.151E+01 -.464E+01 0.299E-04 -.826E-04 0.193E-03
-----------------------------------------------------------------------------------------------
-.137E+01 -.146E+02 -.130E+02 -.117E-12 -.497E-13 -.409E-13 0.138E+01 0.146E+02 0.131E+02 -.204E-02 -.249E-02 -.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69806 2.22847 4.82935 -0.099257 -0.379636 0.038378
5.46809 4.62800 3.99698 0.297275 -0.126770 0.012732
3.33238 3.57992 6.69290 -0.017952 0.101972 0.427443
3.65075 5.90246 5.47873 -0.186178 -0.145672 0.240752
3.32702 2.27543 5.72141 -0.023548 -0.308081 -0.088947
5.98741 3.13312 4.41594 0.065843 0.149133 -0.036465
2.96013 5.16708 6.79480 0.210790 0.014029 -0.198671
5.00440 6.10108 4.53737 0.259562 0.258979 -0.321792
3.29810 1.09894 6.60327 -0.026029 -0.284321 0.080184
2.16306 2.33212 4.80819 -0.126180 -0.020187 -0.119972
6.63701 2.46960 3.27674 0.086107 -0.040904 -0.273626
6.93402 3.28970 5.53611 0.157676 -0.064387 0.296164
1.48514 5.30052 6.86390 -0.111337 0.180686 -0.418141
3.46176 5.66062 8.09737 0.330532 0.172454 -0.043246
3.42752 8.07635 4.16543 -0.176317 0.297351 0.321202
4.96481 6.82356 3.20176 -0.479823 -0.091538 0.620155
5.99916 6.81332 5.40831 -0.033233 -0.238532 -0.066510
3.30203 7.84487 4.88200 -0.127929 0.525424 -0.469640
-----------------------------------------------------------------------------------
total drift: 0.009435 0.007895 0.013984
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7834305226 eV
energy without entropy= -90.7990518344 energy(sigma->0) = -90.78863763
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.983 0.005 4.225
2 1.238 2.979 0.005 4.222
3 1.237 2.987 0.005 4.229
4 1.234 2.969 0.005 4.207
5 0.676 0.977 0.319 1.972
6 0.676 0.978 0.319 1.973
7 0.671 0.958 0.305 1.934
8 0.668 0.936 0.299 1.904
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.158
16 0.148 0.001 0.000 0.149
17 0.150 0.001 0.000 0.151
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.17 15.77 1.26 26.21
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 155.455
User time (sec): 154.607
System time (sec): 0.848
Elapsed time (sec): 155.610
Maximum memory used (kb): 885528.
Average memory used (kb): N/A
Minor page faults: 119835
Major page faults: 0
Voluntary context switches: 2201