iterations/neb0_image07_iter292_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 10:07:58
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 0.482 0.202 0.503- 6 1.64 5 1.64
2 0.566 0.450 0.437- 6 1.63 8 1.63
3 0.320 0.361 0.650- 7 1.63 5 1.64
4 0.352 0.590 0.513- 8 1.65 7 1.65
5 0.340 0.210 0.586- 10 1.48 9 1.49 3 1.64 1 1.64
6 0.610 0.294 0.456- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.289 0.520 0.648- 13 1.49 14 1.49 3 1.63 4 1.65
8 0.497 0.597 0.434- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.341 0.114 0.699- 5 1.49
10 0.232 0.181 0.489- 5 1.48
11 0.660 0.245 0.324- 6 1.49
12 0.714 0.286 0.563- 6 1.50
13 0.142 0.542 0.653- 7 1.49
14 0.354 0.582 0.767- 7 1.49
15 0.342 0.903 0.480- 18 0.75
16 0.471 0.636 0.293- 8 1.48
17 0.591 0.691 0.499- 8 1.49
18 0.308 0.867 0.537- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.481520100 0.202203420 0.502653780
0.566110910 0.449612620 0.436793250
0.319598660 0.360533360 0.649599550
0.352232460 0.590331820 0.513135330
0.339951050 0.210382410 0.585852120
0.609514020 0.294042820 0.456076690
0.288906260 0.520384100 0.648474510
0.496504930 0.597054440 0.434057680
0.341078660 0.114092880 0.698968260
0.231910380 0.180949040 0.489203860
0.659831200 0.244899120 0.324394350
0.714309280 0.286004480 0.562545670
0.142076620 0.542256960 0.653091620
0.354442350 0.582169430 0.766676370
0.341783020 0.902919680 0.480099370
0.470706970 0.636356350 0.293359560
0.591306680 0.691198490 0.499199520
0.308302180 0.867126510 0.536876240
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)
0.48152010 0.20220342 0.50265378
0.56611091 0.44961262 0.43679325
0.31959866 0.36053336 0.64959955
0.35223246 0.59033182 0.51313533
0.33995105 0.21038241 0.58585212
0.60951402 0.29404282 0.45607669
0.28890626 0.52038410 0.64847451
0.49650493 0.59705444 0.43405768
0.34107866 0.11409288 0.69896826
0.23191038 0.18094904 0.48920386
0.65983120 0.24489912 0.32439435
0.71430928 0.28600448 0.56254567
0.14207662 0.54225696 0.65309162
0.35444235 0.58216943 0.76667637
0.34178302 0.90291968 0.48009937
0.47070697 0.63635635 0.29335956
0.59130668 0.69119849 0.49919952
0.30830218 0.86712651 0.53687624
position of ions in cartesian coordinates (Angst):
4.81520100 2.02203420 5.02653780
5.66110910 4.49612620 4.36793250
3.19598660 3.60533360 6.49599550
3.52232460 5.90331820 5.13135330
3.39951050 2.10382410 5.85852120
6.09514020 2.94042820 4.56076690
2.88906260 5.20384100 6.48474510
4.96504930 5.97054440 4.34057680
3.41078660 1.14092880 6.98968260
2.31910380 1.80949040 4.89203860
6.59831200 2.44899120 3.24394350
7.14309280 2.86004480 5.62545670
1.42076620 5.42256960 6.53091620
3.54442350 5.82169430 7.66676370
3.41783020 9.02919680 4.80099370
4.70706970 6.36356350 2.93359560
5.91306680 6.91198490 4.99199520
3.08302180 8.67126510 5.36876240
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4060 (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) : 0.3731228E+03 (-0.1432856E+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 = 1107.07780895
-Hartree energ DENC = -2896.52319677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18206478
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00791245
eigenvalues EBANDS = -270.34663988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.12276752 eV
energy without entropy = 373.11485507 energy(sigma->0) = 373.12013004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3689292E+03 (-0.3580442E+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 = 1107.07780895
-Hartree energ DENC = -2896.52319677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18206478
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00678955
eigenvalues EBANDS = -639.27474037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.19354414 eV
energy without entropy = 4.18675459 energy(sigma->0) = 4.19128096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1006094E+03 (-0.1002745E+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 = 1107.07780895
-Hartree energ DENC = -2896.52319677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18206478
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01336842
eigenvalues EBANDS = -739.89074466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.41588128 eV
energy without entropy = -96.42924970 energy(sigma->0) = -96.42033742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4836017E+01 (-0.4823304E+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 = 1107.07780895
-Hartree energ DENC = -2896.52319677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18206478
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01586513
eigenvalues EBANDS = -744.72925886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25189877 eV
energy without entropy = -101.26776391 energy(sigma->0) = -101.25718715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9613100E-01 (-0.9608970E-01)
number of electron 50.0000153 magnetization
augmentation part 2.7116409 magnetization
Broyden mixing:
rms(total) = 0.22870E+01 rms(broyden)= 0.22862E+01
rms(prec ) = 0.27890E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -2896.52319677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18206478
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01565181
eigenvalues EBANDS = -744.82517654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34802977 eV
energy without entropy = -101.36368158 energy(sigma->0) = -101.35324704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8723859E+01 (-0.3101955E+01)
number of electron 50.0000130 magnetization
augmentation part 2.1468432 magnetization
Broyden mixing:
rms(total) = 0.11951E+01 rms(broyden)= 0.11948E+01
rms(prec ) = 0.13278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
1.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -2999.00394147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02302295
PAW double counting = 3179.02243962 -3117.43536799
entropy T*S EENTRO = 0.01793202
eigenvalues EBANDS = -638.96121589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62417061 eV
energy without entropy = -92.64210263 energy(sigma->0) = -92.63014795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8814738E+00 (-0.1729072E+00)
number of electron 50.0000128 magnetization
augmentation part 2.0586748 magnetization
Broyden mixing:
rms(total) = 0.47876E+00 rms(broyden)= 0.47869E+00
rms(prec ) = 0.58265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.1158 1.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3026.27179490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24926252
PAW double counting = 4936.70975489 -4875.26925480
entropy T*S EENTRO = 0.01573743
eigenvalues EBANDS = -612.88936208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74269680 eV
energy without entropy = -91.75843423 energy(sigma->0) = -91.74794261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3792656E+00 (-0.5317632E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0771728 magnetization
Broyden mixing:
rms(total) = 0.16307E+00 rms(broyden)= 0.16306E+00
rms(prec ) = 0.22286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.1983 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3042.03832943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55057140
PAW double counting = 5713.45022957 -5652.02733555
entropy T*S EENTRO = 0.01412692
eigenvalues EBANDS = -598.02565431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36343124 eV
energy without entropy = -91.37755817 energy(sigma->0) = -91.36814022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8527987E-01 (-0.1297293E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0792952 magnetization
Broyden mixing:
rms(total) = 0.42337E-01 rms(broyden)= 0.42318E-01
rms(prec ) = 0.86439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
2.4594 1.0974 1.0974 1.7194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3057.92572154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55468430
PAW double counting = 6020.56970950 -5959.20205512
entropy T*S EENTRO = 0.01401319
eigenvalues EBANDS = -583.00174186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27815137 eV
energy without entropy = -91.29216457 energy(sigma->0) = -91.28282244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9513363E-02 (-0.4613521E-02)
number of electron 50.0000128 magnetization
augmentation part 2.0690742 magnetization
Broyden mixing:
rms(total) = 0.30266E-01 rms(broyden)= 0.30255E-01
rms(prec ) = 0.53359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
2.5017 2.5017 0.9622 1.1755 1.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3068.23565480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95103130
PAW double counting = 6032.83703133 -5971.48277185
entropy T*S EENTRO = 0.01434853
eigenvalues EBANDS = -573.06558267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26863801 eV
energy without entropy = -91.28298654 energy(sigma->0) = -91.27342085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.5109023E-02 (-0.1483151E-02)
number of electron 50.0000129 magnetization
augmentation part 2.0771207 magnetization
Broyden mixing:
rms(total) = 0.16330E-01 rms(broyden)= 0.16321E-01
rms(prec ) = 0.31298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
2.8233 2.0567 1.8298 0.9498 1.1553 1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3069.29595728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83913246
PAW double counting = 5946.73277291 -5885.32712165
entropy T*S EENTRO = 0.01430370
eigenvalues EBANDS = -571.94983731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27374703 eV
energy without entropy = -91.28805073 energy(sigma->0) = -91.27851493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2560336E-02 (-0.2872185E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0766250 magnetization
Broyden mixing:
rms(total) = 0.11061E-01 rms(broyden)= 0.11060E-01
rms(prec ) = 0.19591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8686
4.0454 2.5534 2.1272 1.1726 1.1726 0.9425 1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3072.38673012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94840703
PAW double counting = 5969.97807334 -5908.57332845
entropy T*S EENTRO = 0.01430263
eigenvalues EBANDS = -568.96999195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27630737 eV
energy without entropy = -91.29061000 energy(sigma->0) = -91.28107491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.4257110E-02 (-0.3270488E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0724687 magnetization
Broyden mixing:
rms(total) = 0.65437E-02 rms(broyden)= 0.65375E-02
rms(prec ) = 0.10300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
4.1624 2.4749 2.2355 1.0004 1.0763 1.0763 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3074.53878416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98507085
PAW double counting = 5976.31951004 -5914.91837942
entropy T*S EENTRO = 0.01436649
eigenvalues EBANDS = -566.85530843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28056448 eV
energy without entropy = -91.29493097 energy(sigma->0) = -91.28535331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2992174E-02 (-0.1074483E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0747268 magnetization
Broyden mixing:
rms(total) = 0.30882E-02 rms(broyden)= 0.30850E-02
rms(prec ) = 0.55738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
5.8902 2.7567 2.3668 1.7886 1.1070 1.1070 0.9428 1.0373 1.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3074.49630545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96438498
PAW double counting = 5972.55472063 -5911.14900455
entropy T*S EENTRO = 0.01438179
eigenvalues EBANDS = -566.88469420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28355665 eV
energy without entropy = -91.29793844 energy(sigma->0) = -91.28835058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2033001E-02 (-0.2852573E-04)
number of electron 50.0000129 magnetization
augmentation part 2.0746160 magnetization
Broyden mixing:
rms(total) = 0.24949E-02 rms(broyden)= 0.24944E-02
rms(prec ) = 0.38076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9750
6.2508 2.8120 2.2022 2.2022 1.1664 1.1664 0.9648 0.9882 0.9987 0.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3074.77617170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96631194
PAW double counting = 5974.02036607 -5912.61714944
entropy T*S EENTRO = 0.01439690
eigenvalues EBANDS = -566.60630357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28558965 eV
energy without entropy = -91.29998655 energy(sigma->0) = -91.29038862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8829499E-03 (-0.1138900E-04)
number of electron 50.0000129 magnetization
augmentation part 2.0747269 magnetization
Broyden mixing:
rms(total) = 0.15824E-02 rms(broyden)= 0.15819E-02
rms(prec ) = 0.23669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1072
7.0683 3.5585 2.6106 2.0076 1.7206 1.1294 1.1294 0.9496 0.9496 1.0277
1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3074.71190733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95947965
PAW double counting = 5972.14497682 -5910.74047559
entropy T*S EENTRO = 0.01437501
eigenvalues EBANDS = -566.66588131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28647260 eV
energy without entropy = -91.30084761 energy(sigma->0) = -91.29126427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5679312E-03 (-0.1413644E-04)
number of electron 50.0000129 magnetization
augmentation part 2.0738578 magnetization
Broyden mixing:
rms(total) = 0.15978E-02 rms(broyden)= 0.15966E-02
rms(prec ) = 0.20492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0529
7.1946 3.7143 2.6102 2.1956 1.7833 1.0043 1.0043 1.1459 1.1459 0.9553
0.9553 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3074.80081053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96565044
PAW double counting = 5975.35385740 -5913.95089660
entropy T*S EENTRO = 0.01437443
eigenvalues EBANDS = -566.58217582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28704053 eV
energy without entropy = -91.30141496 energy(sigma->0) = -91.29183201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1094396E-03 (-0.1881758E-05)
number of electron 50.0000129 magnetization
augmentation part 2.0740280 magnetization
Broyden mixing:
rms(total) = 0.56488E-03 rms(broyden)= 0.56464E-03
rms(prec ) = 0.77284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1001
7.4443 4.1505 2.5313 2.5313 2.0322 1.1534 1.1534 1.1709 1.1709 0.9708
0.9708 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3074.75242403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96294479
PAW double counting = 5973.13787881 -5911.73443578
entropy T*S EENTRO = 0.01438284
eigenvalues EBANDS = -566.62845675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28714997 eV
energy without entropy = -91.30153282 energy(sigma->0) = -91.29194426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.9821500E-04 (-0.3245411E-05)
number of electron 50.0000129 magnetization
augmentation part 2.0740547 magnetization
Broyden mixing:
rms(total) = 0.62292E-03 rms(broyden)= 0.62195E-03
rms(prec ) = 0.79396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0694
7.6831 4.5078 2.6225 2.6225 1.9670 1.0986 1.0986 1.4499 1.1426 1.1426
0.9620 0.9620 0.9158 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3074.73435101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96256520
PAW double counting = 5971.91564638 -5910.51228281
entropy T*S EENTRO = 0.01438941
eigenvalues EBANDS = -566.64617552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28724819 eV
energy without entropy = -91.30163760 energy(sigma->0) = -91.29204466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1599327E-04 (-0.2138683E-06)
number of electron 50.0000129 magnetization
augmentation part 2.0741004 magnetization
Broyden mixing:
rms(total) = 0.49642E-03 rms(broyden)= 0.49639E-03
rms(prec ) = 0.62616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0355
7.7662 4.6380 2.6821 2.6821 1.9686 1.5588 1.1070 1.1070 1.1267 1.1267
0.9714 0.9714 0.9504 0.9504 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3074.72810307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96216439
PAW double counting = 5971.88081294 -5910.47734164
entropy T*S EENTRO = 0.01438523
eigenvalues EBANDS = -566.65214218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28726418 eV
energy without entropy = -91.30164942 energy(sigma->0) = -91.29205926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.9864943E-05 (-0.3203047E-06)
number of electron 50.0000129 magnetization
augmentation part 2.0741004 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.07780895
-Hartree energ DENC = -3074.73200772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96233020
PAW double counting = 5972.07510340 -5910.67163219
entropy T*S EENTRO = 0.01438069
eigenvalues EBANDS = -566.64840858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28727405 eV
energy without entropy = -91.30165473 energy(sigma->0) = -91.29206761
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6767 2 -79.7400 3 -79.7565 4 -79.6616 5 -93.1462
6 -93.1205 7 -93.1206 8 -93.1254 9 -39.6872 10 -39.6737
11 -39.6057 12 -39.5595 13 -39.7179 14 -39.5974 15 -40.4399
16 -39.6752 17 -39.6465 18 -40.4487
E-fermi : -5.6555 XC(G=0): -2.5818 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3489 2.00000
2 -23.8140 2.00000
3 -23.7815 2.00000
4 -23.2415 2.00000
5 -14.3479 2.00000
6 -13.2967 2.00000
7 -12.9118 2.00000
8 -11.1054 2.00000
9 -10.2833 2.00000
10 -9.5759 2.00000
11 -9.2744 2.00000
12 -9.2100 2.00000
13 -9.1996 2.00000
14 -9.0843 2.00000
15 -8.7094 2.00000
16 -8.6631 2.00000
17 -8.2418 2.00000
18 -7.6002 2.00000
19 -7.3653 2.00000
20 -7.2644 2.00000
21 -7.0829 2.00000
22 -6.8209 2.00000
23 -6.1536 2.00242
24 -6.1146 2.00549
25 -5.8177 1.98563
26 0.1680 0.00000
27 0.3664 0.00000
28 0.5591 0.00000
29 0.6027 0.00000
30 0.8280 0.00000
31 1.3382 0.00000
32 1.3898 0.00000
33 1.5194 0.00000
34 1.5687 0.00000
35 1.8268 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3494 2.00000
2 -23.8145 2.00000
3 -23.7820 2.00000
4 -23.2419 2.00000
5 -14.3481 2.00000
6 -13.2970 2.00000
7 -12.9123 2.00000
8 -11.1061 2.00000
9 -10.2818 2.00000
10 -9.5773 2.00000
11 -9.2740 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.677 -16.758 -0.047 -0.018 0.006 0.059 0.022 -0.007
-16.758 20.563 0.059 0.022 -0.008 -0.075 -0.028 0.010
-0.047 0.059 -10.250 0.012 -0.036 12.662 -0.016 0.048
-0.018 0.022 0.012 -10.247 0.062 -0.016 12.658 -0.083
0.006 -0.008 -0.036 0.062 -10.342 0.048 -0.083 12.784
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0.022 -0.028 -0.016 12.658 -0.083 0.021 -15.555 0.112
-0.007 0.010 0.048 -0.083 12.784 -0.064 0.112 -15.725
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.165 0.059 -0.022 0.067 0.024 -0.009
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0.165 0.152 2.271 -0.025 0.071 0.284 -0.017 0.049
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-0.009 -0.004 0.049 -0.084 0.412 0.014 -0.023 0.077
------------------------ 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 223.19403 1375.98349 -492.10173 -140.32379 -133.13363 -687.33173
Hartree 902.55541 1791.26505 380.93501 -93.10010 -81.26462 -444.64724
E(xc) -204.71536 -204.05384 -205.07195 -0.11589 -0.16299 -0.61683
Local -1703.44933 -3722.38939 -481.43619 229.62257 207.45340 1108.37345
n-local 14.97531 13.31734 15.03134 0.66198 0.01882 0.46837
augment 7.63171 7.03479 8.19445 0.07451 0.20711 0.74802
Kinetic 749.61214 729.88920 763.76676 2.70386 6.92450 23.28285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6630399 -1.4203002 -3.1492630 -0.4768497 0.0425875 0.2768831
in kB -4.2666622 -2.2755728 -5.0456777 -0.7639978 0.0682327 0.4436158
external PRESSURE = -3.8626376 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
-----------------------------------------------------------------------------------------------
-.495E+02 0.194E+03 0.483E+02 0.519E+02 -.213E+03 -.555E+02 -.244E+01 0.190E+02 0.725E+01 -.127E-03 0.105E-03 0.267E-03
-.150E+03 -.461E+02 0.976E+02 0.155E+03 0.481E+02 -.101E+03 -.529E+01 -.192E+01 0.342E+01 0.134E-03 0.998E-04 -.129E-03
0.957E+02 0.449E+02 -.164E+03 -.934E+02 -.481E+02 0.177E+03 -.225E+01 0.276E+01 -.129E+02 -.230E-03 -.254E-05 0.337E-03
0.118E+03 -.157E+03 0.540E+02 -.133E+03 0.169E+03 -.648E+02 0.155E+02 -.117E+02 0.108E+02 0.182E-03 0.888E-04 0.512E-03
0.108E+03 0.141E+03 -.380E+02 -.110E+03 -.143E+03 0.378E+02 0.257E+01 0.276E+01 0.190E+00 -.822E-03 0.230E-04 0.611E-03
-.171E+03 0.765E+02 0.467E+02 0.174E+03 -.774E+02 -.470E+02 -.290E+01 0.744E+00 0.343E+00 0.754E-03 0.839E-04 -.240E-03
0.112E+03 -.901E+02 -.129E+03 -.114E+03 0.918E+02 0.132E+03 0.117E+01 -.140E+01 -.279E+01 -.209E-03 -.184E-03 0.657E-03
-.704E+02 -.149E+03 0.914E+02 0.720E+02 0.151E+03 -.928E+02 -.166E+01 -.254E+01 0.139E+01 0.256E-03 0.558E-03 -.294E-03
0.835E+01 0.355E+02 -.390E+02 -.827E+01 -.376E+02 0.414E+02 -.149E-01 0.208E+01 -.244E+01 -.742E-04 -.565E-04 0.635E-04
0.432E+02 0.213E+02 0.262E+02 -.458E+02 -.219E+02 -.284E+02 0.234E+01 0.653E+00 0.212E+01 -.632E-04 -.101E-04 0.444E-04
-.286E+02 0.207E+02 0.432E+02 0.296E+02 -.218E+02 -.458E+02 -.107E+01 0.102E+01 0.279E+01 0.790E-04 -.329E-04 -.117E-03
-.455E+02 0.100E+02 -.270E+02 0.477E+02 -.102E+02 0.291E+02 -.218E+01 0.171E+00 -.223E+01 0.721E-04 0.233E-04 0.516E-04
0.505E+02 -.141E+02 -.129E+02 -.537E+02 0.146E+02 0.129E+02 0.317E+01 -.464E+00 -.134E+00 -.834E-05 -.293E-04 0.120E-03
-.769E+01 -.253E+02 -.490E+02 0.911E+01 0.266E+02 0.516E+02 -.140E+01 -.133E+01 -.252E+01 -.295E-04 0.361E-04 0.856E-04
-.114E+01 -.104E+02 0.210E+02 0.340E+01 0.129E+02 -.248E+02 -.225E+01 -.239E+01 0.384E+01 0.533E-04 -.108E-05 0.133E-04
0.128E+01 -.229E+02 0.502E+02 -.191E+01 0.238E+02 -.533E+02 0.549E+00 -.848E+00 0.305E+01 0.475E-04 0.822E-04 -.994E-04
-.361E+02 -.373E+02 -.108E+02 0.381E+02 0.394E+02 0.123E+02 -.206E+01 -.201E+01 -.138E+01 -.246E-04 0.738E-04 -.323E-04
0.192E+02 0.124E+01 -.157E+02 -.215E+02 -.368E+01 0.196E+02 0.227E+01 0.245E+01 -.382E+01 0.456E-04 0.139E-04 0.610E-04
-----------------------------------------------------------------------------------------------
-.410E+01 -.710E+01 -.703E+01 -.426E-13 -.258E-13 0.320E-13 0.409E+01 0.710E+01 0.700E+01 0.360E-04 0.872E-03 0.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81520 2.02203 5.02654 0.003636 -0.021417 0.025224
5.66111 4.49613 4.36793 0.093592 0.069009 -0.073299
3.19599 3.60533 6.49600 0.009963 -0.398408 0.065518
3.52232 5.90332 5.13135 -0.090262 0.017893 0.011657
3.39951 2.10382 5.85852 0.040111 0.114919 0.046869
6.09514 2.94043 4.56077 0.265015 -0.177973 -0.009277
2.88906 5.20384 6.48475 0.062878 0.317088 0.014597
4.96505 5.97054 4.34058 -0.017781 -0.014629 -0.016465
3.41079 1.14093 6.98968 0.060870 0.001006 -0.018076
2.31910 1.80949 4.89204 -0.174773 -0.020454 -0.053964
6.59831 2.44899 3.24394 -0.063446 -0.064931 0.128816
7.14309 2.86004 5.62546 -0.054420 0.014375 -0.101724
1.42077 5.42257 6.53092 -0.017638 0.041096 -0.147286
3.54442 5.82169 7.66676 0.026165 -0.037005 0.088726
3.41783 9.02920 4.80099 0.005054 0.055645 -0.026482
4.70707 6.36356 2.93360 -0.071299 0.019719 -0.027559
5.91307 6.91198 4.99200 -0.075443 0.078317 0.094205
3.08302 8.67127 5.36876 -0.002220 0.005751 -0.001481
-----------------------------------------------------------------------------------
total drift: -0.008666 -0.004942 -0.025893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2872740475 eV
energy without entropy= -91.3016547346 energy(sigma->0) = -91.29206761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.215
2 1.230 2.998 0.004 4.232
3 1.232 2.987 0.004 4.224
4 1.238 2.967 0.005 4.211
5 0.673 0.955 0.307 1.935
6 0.670 0.956 0.314 1.940
7 0.672 0.962 0.312 1.946
8 0.672 0.960 0.311 1.943
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 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 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.77 1.26 26.19
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 153.805
User time (sec): 152.981
System time (sec): 0.824
Elapsed time (sec): 153.983
Maximum memory used (kb): 886768.
Average memory used (kb): N/A
Minor page faults: 167501
Major page faults: 0
Voluntary context switches: 2291