./iterations/neb0_image01_iter16_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 21:12:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.243 0.472- 5 1.64 6 1.65
2 0.559 0.475 0.366- 6 1.64 8 1.66
3 0.332 0.378 0.658- 5 1.63 7 1.65
4 0.272 0.646 0.628- 18 0.95 7 1.67
5 0.328 0.251 0.557- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.602 0.330 0.431- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.267 0.513 0.728- 13 1.49 14 1.49 3 1.65 4 1.67
8 0.526 0.638 0.371- 16 1.48 15 1.50 17 1.50 2 1.66
9 0.317 0.126 0.638- 5 1.49
10 0.214 0.264 0.461- 5 1.49
11 0.675 0.249 0.330- 6 1.49
12 0.685 0.350 0.554- 6 1.50
13 0.122 0.489 0.747- 7 1.49
14 0.342 0.532 0.856- 7 1.49
15 0.388 0.683 0.337- 8 1.50
16 0.613 0.704 0.271- 8 1.48
17 0.559 0.689 0.508- 8 1.50
18 0.341 0.711 0.616- 4 0.95
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)
0.467628000 0.243142300 0.471528350
0.559133090 0.475282990 0.366218940
0.332163400 0.378286240 0.658235860
0.272448440 0.646321390 0.627649110
0.327724680 0.250549090 0.556988270
0.601863040 0.330457410 0.431348900
0.267003230 0.513331630 0.728064820
0.526465880 0.637901190 0.371130740
0.316879680 0.126092020 0.638410270
0.213619720 0.263744990 0.461481050
0.675001940 0.248987430 0.329922840
0.685040020 0.350056690 0.554382360
0.121601400 0.488721240 0.747405240
0.341852900 0.531959020 0.855918280
0.387977690 0.683181120 0.337380180
0.613275800 0.704466030 0.271351800
0.559327680 0.688971570 0.507880840
0.341079560 0.711065610 0.615760140
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)
0.46762800 0.24314230 0.47152835
0.55913309 0.47528299 0.36621894
0.33216340 0.37828624 0.65823586
0.27244844 0.64632139 0.62764911
0.32772468 0.25054909 0.55698827
0.60186304 0.33045741 0.43134890
0.26700323 0.51333163 0.72806482
0.52646588 0.63790119 0.37113074
0.31687968 0.12609202 0.63841027
0.21361972 0.26374499 0.46148105
0.67500194 0.24898743 0.32992284
0.68504002 0.35005669 0.55438236
0.12160140 0.48872124 0.74740524
0.34185290 0.53195902 0.85591828
0.38797769 0.68318112 0.33738018
0.61327580 0.70446603 0.27135180
0.55932768 0.68897157 0.50788084
0.34107956 0.71106561 0.61576014
position of ions in cartesian coordinates (Angst):
4.67628000 2.43142300 4.71528350
5.59133090 4.75282990 3.66218940
3.32163400 3.78286240 6.58235860
2.72448440 6.46321390 6.27649110
3.27724680 2.50549090 5.56988270
6.01863040 3.30457410 4.31348900
2.67003230 5.13331630 7.28064820
5.26465880 6.37901190 3.71130740
3.16879680 1.26092020 6.38410270
2.13619720 2.63744990 4.61481050
6.75001940 2.48987430 3.29922840
6.85040020 3.50056690 5.54382360
1.21601400 4.88721240 7.47405240
3.41852900 5.31959020 8.55918280
3.87977690 6.83181120 3.37380180
6.13275800 7.04466030 2.71351800
5.59327680 6.88971570 5.07880840
3.41079560 7.11065610 6.15760140
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3651812E+03 (-0.1429254E+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 = 853.93328751
-Hartree energ DENC = -2649.69088305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76958965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00254782
eigenvalues EBANDS = -271.55812496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.18123496 eV
energy without entropy = 365.17868714 energy(sigma->0) = 365.18038569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3626691E+03 (-0.3507444E+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 = 853.93328751
-Hartree energ DENC = -2649.69088305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76958965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00218488
eigenvalues EBANDS = -634.22683790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51215908 eV
energy without entropy = 2.50997420 energy(sigma->0) = 2.51143079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9825466E+02 (-0.9792917E+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 = 853.93328751
-Hartree energ DENC = -2649.69088305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76958965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02119365
eigenvalues EBANDS = -732.50050180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74249605 eV
energy without entropy = -95.76368970 energy(sigma->0) = -95.74956060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4371693E+01 (-0.4361604E+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 = 853.93328751
-Hartree energ DENC = -2649.69088305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76958965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02765256
eigenvalues EBANDS = -736.87865327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11418862 eV
energy without entropy = -100.14184118 energy(sigma->0) = -100.12340614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8612566E-01 (-0.8608012E-01)
number of electron 50.0000000 magnetization
augmentation part 2.6849621 magnetization
Broyden mixing:
rms(total) = 0.22122E+01 rms(broyden)= 0.22112E+01
rms(prec ) = 0.27257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2649.69088305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76958965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02720163
eigenvalues EBANDS = -736.96432800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20031428 eV
energy without entropy = -100.22751591 energy(sigma->0) = -100.20938149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8659513E+01 (-0.3140240E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1190542 magnetization
Broyden mixing:
rms(total) = 0.11599E+01 rms(broyden)= 0.11596E+01
rms(prec ) = 0.12927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2752.76627138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54545657
PAW double counting = 3083.54461871 -3021.96528652
entropy T*S EENTRO = 0.01811314
eigenvalues EBANDS = -630.48587041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54080119 eV
energy without entropy = -91.55891433 energy(sigma->0) = -91.54683890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7969233E+00 (-0.1817973E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0318678 magnetization
Broyden mixing:
rms(total) = 0.48253E+00 rms(broyden)= 0.48246E+00
rms(prec ) = 0.58927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
1.1435 1.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2778.28597939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.59595106
PAW double counting = 4666.37783726 -4604.91087462
entropy T*S EENTRO = 0.01672724
eigenvalues EBANDS = -606.10597810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74387785 eV
energy without entropy = -90.76060509 energy(sigma->0) = -90.74945360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3792065E+00 (-0.5547438E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0543442 magnetization
Broyden mixing:
rms(total) = 0.16972E+00 rms(broyden)= 0.16970E+00
rms(prec ) = 0.23046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.1977 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2793.04718650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.82391505
PAW double counting = 5353.93019943 -5292.46649766
entropy T*S EENTRO = 0.01605777
eigenvalues EBANDS = -592.18959818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36467139 eV
energy without entropy = -90.38072915 energy(sigma->0) = -90.37002398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8658991E-01 (-0.1386111E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0575242 magnetization
Broyden mixing:
rms(total) = 0.43004E-01 rms(broyden)= 0.42982E-01
rms(prec ) = 0.84879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
2.3791 1.1030 1.1030 1.4797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2809.13700755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86508864
PAW double counting = 5651.86633168 -5590.45977508
entropy T*S EENTRO = 0.01582053
eigenvalues EBANDS = -576.99697840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27808148 eV
energy without entropy = -90.29390201 energy(sigma->0) = -90.28335499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5594949E-02 (-0.4486446E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0471940 magnetization
Broyden mixing:
rms(total) = 0.31369E-01 rms(broyden)= 0.31356E-01
rms(prec ) = 0.53387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.2657 2.2657 0.9104 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2817.81911565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23407066
PAW double counting = 5685.30628025 -5623.91466446
entropy T*S EENTRO = 0.01568368
eigenvalues EBANDS = -568.66317971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27248653 eV
energy without entropy = -90.28817021 energy(sigma->0) = -90.27771442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3900770E-02 (-0.6443409E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0491955 magnetization
Broyden mixing:
rms(total) = 0.13994E-01 rms(broyden)= 0.13992E-01
rms(prec ) = 0.32349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
2.6509 1.9478 1.0683 1.1061 1.2314 1.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2818.81291248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18669134
PAW double counting = 5634.27478272 -5572.85219111
entropy T*S EENTRO = 0.01552703
eigenvalues EBANDS = -567.65672349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27638730 eV
energy without entropy = -90.29191433 energy(sigma->0) = -90.28156298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3560731E-02 (-0.7094100E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0537303 magnetization
Broyden mixing:
rms(total) = 0.13179E-01 rms(broyden)= 0.13168E-01
rms(prec ) = 0.23284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
2.6236 2.6236 0.9545 1.1318 1.1318 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2821.14249617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25297241
PAW double counting = 5631.24068028 -5569.80423734
entropy T*S EENTRO = 0.01538999
eigenvalues EBANDS = -565.41069590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27994803 eV
energy without entropy = -90.29533802 energy(sigma->0) = -90.28507803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2548219E-02 (-0.1685852E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0520976 magnetization
Broyden mixing:
rms(total) = 0.73026E-02 rms(broyden)= 0.73011E-02
rms(prec ) = 0.14555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
3.3271 2.4880 2.1163 0.9434 1.0910 1.0910 1.0771 1.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2822.09040443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24619917
PAW double counting = 5614.99892933 -5553.56107382
entropy T*S EENTRO = 0.01542259
eigenvalues EBANDS = -564.46000779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28249625 eV
energy without entropy = -90.29791884 energy(sigma->0) = -90.28763711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2973841E-02 (-0.1285079E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0509199 magnetization
Broyden mixing:
rms(total) = 0.57228E-02 rms(broyden)= 0.57201E-02
rms(prec ) = 0.91607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6924
4.2662 2.5006 2.3118 1.1277 1.1277 1.0426 0.9017 0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2823.53105645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28163083
PAW double counting = 5624.83435847 -5563.39659178
entropy T*S EENTRO = 0.01537598
eigenvalues EBANDS = -563.05762584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28547009 eV
energy without entropy = -90.30084607 energy(sigma->0) = -90.29059542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1970653E-02 (-0.2781442E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0501920 magnetization
Broyden mixing:
rms(total) = 0.42214E-02 rms(broyden)= 0.42205E-02
rms(prec ) = 0.64174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
5.1316 2.6299 2.4005 1.4558 1.0735 1.0735 1.0746 1.0746 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2823.99123205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29166831
PAW double counting = 5628.06843389 -5566.63289160
entropy T*S EENTRO = 0.01533403
eigenvalues EBANDS = -562.60719202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28744074 eV
energy without entropy = -90.30277477 energy(sigma->0) = -90.29255209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1490740E-02 (-0.7078991E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0518524 magnetization
Broyden mixing:
rms(total) = 0.34353E-02 rms(broyden)= 0.34314E-02
rms(prec ) = 0.47638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8454
5.8047 2.8692 2.5605 1.7875 1.0299 1.0299 1.1527 1.1527 1.1010 0.9314
0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2823.99792997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28041879
PAW double counting = 5624.01651079 -5562.57728230
entropy T*S EENTRO = 0.01529846
eigenvalues EBANDS = -562.59438595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28893148 eV
energy without entropy = -90.30422994 energy(sigma->0) = -90.29403097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.6906659E-03 (-0.1097485E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0519472 magnetization
Broyden mixing:
rms(total) = 0.23818E-02 rms(broyden)= 0.23816E-02
rms(prec ) = 0.30649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8920
6.4907 3.0483 2.5179 2.1883 1.0591 1.0591 1.1593 1.1593 1.0749 1.0749
0.9359 0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2824.03008155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27823658
PAW double counting = 5624.97472381 -5563.53540768
entropy T*S EENTRO = 0.01531083
eigenvalues EBANDS = -562.56084284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28962215 eV
energy without entropy = -90.30493298 energy(sigma->0) = -90.29472576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3039918E-03 (-0.1146364E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0515691 magnetization
Broyden mixing:
rms(total) = 0.73571E-03 rms(broyden)= 0.73307E-03
rms(prec ) = 0.10325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
6.9910 3.4440 2.4551 2.4551 1.5204 1.0604 1.0604 1.1415 1.1415 1.0173
1.0173 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2824.02004944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27712363
PAW double counting = 5626.07238409 -5564.63325043
entropy T*S EENTRO = 0.01531686
eigenvalues EBANDS = -562.56988955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28992614 eV
energy without entropy = -90.30524300 energy(sigma->0) = -90.29503176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1227612E-03 (-0.1283950E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0514160 magnetization
Broyden mixing:
rms(total) = 0.49634E-03 rms(broyden)= 0.49610E-03
rms(prec ) = 0.66989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9504
7.3258 3.9980 2.6588 2.2245 1.7887 1.0601 1.0601 1.1522 1.1522 1.0869
1.0869 0.9695 0.8711 0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2824.02389497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27763668
PAW double counting = 5627.00888153 -5565.57001500
entropy T*S EENTRO = 0.01531301
eigenvalues EBANDS = -562.56640885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29004890 eV
energy without entropy = -90.30536191 energy(sigma->0) = -90.29515324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5124401E-04 (-0.6842203E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0512839 magnetization
Broyden mixing:
rms(total) = 0.60929E-03 rms(broyden)= 0.60921E-03
rms(prec ) = 0.76786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0069
7.5805 4.3697 2.5417 2.5417 2.2337 1.6341 1.0662 1.0662 1.1240 1.1240
1.0638 1.0638 0.8945 0.8945 0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2824.03878734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27880260
PAW double counting = 5627.41617853 -5565.97762691
entropy T*S EENTRO = 0.01531173
eigenvalues EBANDS = -562.55241745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29010015 eV
energy without entropy = -90.30541188 energy(sigma->0) = -90.29520406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.4264882E-04 (-0.6876897E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0512900 magnetization
Broyden mixing:
rms(total) = 0.24050E-03 rms(broyden)= 0.24040E-03
rms(prec ) = 0.30713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9967
7.7402 4.6676 2.8050 2.8050 2.0397 1.7300 1.0578 1.0578 1.1088 1.1088
1.0930 1.0930 0.9172 0.9172 0.9030 0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2824.01765029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27787109
PAW double counting = 5626.27674938 -5564.83809901
entropy T*S EENTRO = 0.01530821
eigenvalues EBANDS = -562.57276088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29014280 eV
energy without entropy = -90.30545101 energy(sigma->0) = -90.29524553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5608309E-05 (-0.6609843E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0512900 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.93328751
-Hartree energ DENC = -2824.00784979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27727665
PAW double counting = 5626.07907089 -5564.64019741
entropy T*S EENTRO = 0.01530642
eigenvalues EBANDS = -562.58219386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29014840 eV
energy without entropy = -90.30545483 energy(sigma->0) = -90.29525054
--------------------------------------------------------------------------------------------------------
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 -79.5904 2 -79.7435 3 -79.6589 4 -79.6340 5 -93.0627
6 -93.1445 7 -93.1087 8 -92.8716 9 -39.6037 10 -39.5873
11 -39.6164 12 -39.5962 13 -39.6121 14 -39.6972 15 -39.8179
16 -39.6735 17 -39.8349 18 -44.2164
E-fermi : -5.7422 XC(G=0): -2.6585 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1672 2.00000
2 -23.9655 2.00000
3 -23.6546 2.00000
4 -23.2892 2.00000
5 -14.0955 2.00000
6 -13.5505 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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-16.741 20.540 0.056 0.028 -0.006 -0.071 -0.036 0.007
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-0.022 0.028 0.010 -10.230 0.059 -0.013 12.633 -0.078
0.004 -0.006 -0.036 0.059 -10.329 0.048 -0.078 12.766
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0.028 -0.036 -0.013 12.633 -0.078 0.018 -15.520 0.105
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total augmentation occupancy for first ion, spin component: 1
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0.153 0.144 2.263 -0.017 0.068 0.279 -0.013 0.049
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-0.006 -0.003 0.049 -0.081 0.416 0.014 -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 -17.46677 979.99628 -108.59824 -62.81828 -26.68124 -580.05652
Hartree 725.20790 1395.97212 702.84831 -57.97791 -9.96061 -421.62926
E(xc) -204.05989 -203.22923 -204.29976 0.07871 -0.05107 -0.32454
Local -1287.44688 -2924.72494 -1190.29292 129.63778 33.72636 988.99969
n-local 16.13140 15.17505 15.45140 -0.59877 -0.59665 0.25603
augment 7.36353 6.41833 8.37627 -0.54087 0.26889 0.45924
Kinetic 749.90240 717.57375 765.32177 -6.34945 4.37490 11.75298
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8352562 -5.2855956 -3.6601222 1.4312047 1.0805752 -0.5423813
in kB -4.5425832 -8.4684615 -5.8641649 2.2930437 1.7312731 -0.8689910
external PRESSURE = -6.2917365 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.181E+03 0.647E+02 0.317E+02 -.199E+03 -.738E+02 -.168E+01 0.181E+02 0.903E+01 -.784E-04 -.110E-02 0.159E-03
-.677E+02 -.452E+02 0.131E+03 0.664E+02 0.419E+02 -.145E+03 0.958E+00 0.353E+01 0.141E+02 0.409E-03 0.735E-03 0.894E-04
0.158E+02 0.447E+02 -.122E+03 -.265E+01 -.450E+02 0.130E+03 -.132E+02 0.745E+00 -.730E+01 0.455E-04 -.511E-03 0.357E-03
0.101E+03 -.147E+03 0.126E+02 -.133E+03 0.144E+03 -.269E+02 0.304E+02 0.218E+01 0.147E+02 -.931E-03 0.997E-03 -.140E-03
0.119E+03 0.131E+03 0.349E+01 -.122E+03 -.133E+03 -.366E+01 0.251E+01 0.157E+01 0.251E-01 -.292E-03 -.379E-03 0.260E-03
-.161E+03 0.628E+02 0.159E+02 0.164E+03 -.646E+02 -.149E+02 -.354E+01 0.162E+01 -.947E+00 0.762E-03 -.174E-02 0.797E-03
0.734E+02 -.269E+02 -.146E+03 -.755E+02 0.270E+02 0.149E+03 0.215E+01 0.118E+00 -.401E+01 -.164E-03 0.805E-03 -.311E-03
-.952E+01 -.136E+03 0.447E+02 0.103E+02 0.141E+03 -.449E+02 -.411E+00 -.529E+01 0.208E+00 -.308E-03 0.211E-02 0.482E-05
0.126E+02 0.427E+02 -.244E+02 -.128E+02 -.453E+02 0.260E+02 0.227E+00 0.262E+01 -.173E+01 -.491E-04 -.105E-03 0.403E-04
0.440E+02 0.114E+02 0.290E+02 -.463E+02 -.111E+02 -.310E+02 0.239E+01 -.275E+00 0.201E+01 -.710E-04 -.682E-04 0.396E-04
-.334E+02 0.280E+02 0.314E+02 0.349E+02 -.295E+02 -.335E+02 -.155E+01 0.176E+01 0.214E+01 0.916E-04 -.170E-03 -.329E-04
-.410E+02 0.237E+01 -.320E+02 0.427E+02 -.189E+01 0.345E+02 -.173E+01 -.373E+00 -.256E+01 0.128E-03 -.662E-04 0.130E-03
0.481E+02 0.333E+01 -.199E+02 -.512E+02 -.379E+01 0.204E+02 0.312E+01 0.521E+00 -.400E+00 -.579E-04 0.210E-04 0.148E-04
-.124E+02 -.923E+01 -.462E+02 0.140E+02 0.970E+01 0.488E+02 -.157E+01 -.354E+00 -.270E+01 0.165E-04 0.432E-04 0.793E-04
0.287E+02 -.238E+02 0.225E+02 -.316E+02 0.244E+02 -.232E+02 0.285E+01 -.103E+01 0.713E+00 0.144E-04 0.126E-03 -.543E-05
-.238E+02 -.271E+02 0.292E+02 0.258E+02 0.286E+02 -.314E+02 -.184E+01 -.144E+01 0.215E+01 -.154E-04 0.132E-03 -.231E-04
-.207E+02 -.290E+02 -.242E+02 0.214E+02 0.300E+02 0.270E+02 -.733E+00 -.103E+01 -.275E+01 -.131E-04 0.140E-03 0.329E-04
-.556E+02 -.800E+02 0.587E+01 0.627E+02 0.866E+02 -.706E+01 -.626E+01 -.622E+01 0.130E+01 -.586E-03 -.390E-03 0.116E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.168E+02 -.240E+02 0.639E-13 0.000E+00 -.284E-13 0.121E+02 0.168E+02 0.240E+02 -.110E-02 0.585E-03 0.161E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67628 2.43142 4.71528 0.161706 0.086479 -0.075782
5.59133 4.75283 3.66219 -0.259863 0.243216 -0.021689
3.32163 3.78286 6.58236 -0.057960 0.502625 0.273130
2.72448 6.46321 6.27649 -0.945689 -1.092594 0.402281
3.27725 2.50549 5.56988 -0.043450 -0.207691 -0.142716
6.01863 3.30457 4.31349 -0.162165 -0.146998 0.065096
2.67003 5.13332 7.28065 0.106306 0.241164 -0.478718
5.26466 6.37901 3.71131 0.349370 -0.092080 0.025764
3.16880 1.26092 6.38410 0.003133 0.022095 -0.057874
2.13620 2.63745 4.61481 0.041966 -0.011527 0.044342
6.75002 2.48987 3.29923 -0.067706 0.178828 0.020323
6.85040 3.50057 5.54382 -0.078068 0.101749 -0.121951
1.21601 4.88721 7.47405 0.042214 0.060546 0.046486
3.41853 5.31959 8.55918 -0.042389 0.110305 -0.101866
3.87978 6.83181 3.37380 -0.066628 -0.445914 0.063199
6.13276 7.04466 2.71352 0.206595 0.042800 -0.077438
5.59328 6.88972 5.07881 -0.022561 0.021598 0.029326
3.41080 7.11066 6.15760 0.835191 0.385401 0.108087
-----------------------------------------------------------------------------------
total drift: -0.007954 0.009532 0.007404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2901484034 eV
energy without entropy= -90.3054548264 energy(sigma->0) = -90.29525054
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.212
2 1.230 2.972 0.004 4.206
3 1.234 2.979 0.004 4.218
4 1.238 2.962 0.010 4.209
5 0.671 0.960 0.312 1.944
6 0.669 0.946 0.301 1.915
7 0.669 0.941 0.290 1.901
8 0.684 0.972 0.200 1.856
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.149 0.001 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 9.15 15.72 1.13 25.99
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 155.003
User time (sec): 154.151
System time (sec): 0.852
Elapsed time (sec): 155.244
Maximum memory used (kb): 889592.
Average memory used (kb): N/A
Minor page faults: 174178
Major page faults: 0
Voluntary context switches: 3136