iterations/neb0_image07_iter294_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 10:13:32
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 0.203 0.502- 6 1.64 5 1.65
2 0.566 0.450 0.438- 8 1.63 6 1.63
3 0.320 0.361 0.649- 7 1.64 5 1.64
4 0.352 0.591 0.513- 7 1.65 8 1.65
5 0.340 0.211 0.586- 10 1.49 9 1.49 3 1.64 1 1.65
6 0.610 0.294 0.456- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.289 0.521 0.649- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.496 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 0.231 0.180 0.489- 5 1.49
11 0.659 0.245 0.325- 6 1.49
12 0.715 0.286 0.562- 6 1.49
13 0.142 0.543 0.653- 7 1.48
14 0.354 0.581 0.768- 7 1.48
15 0.343 0.901 0.479- 18 0.75
16 0.469 0.637 0.294- 8 1.48
17 0.592 0.691 0.499- 8 1.49
18 0.308 0.865 0.535- 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)
0.481862710 0.202928730 0.502263940
0.565891330 0.450251710 0.437819840
0.319867410 0.360760280 0.648722260
0.351945900 0.590979620 0.513387000
0.339917010 0.211145690 0.585599070
0.609947340 0.294241180 0.456336140
0.288951970 0.521394750 0.648645040
0.496302560 0.597288160 0.434289770
0.341100860 0.114270380 0.698816140
0.231352450 0.180430180 0.488897790
0.659284230 0.245255510 0.324791160
0.714583660 0.286005790 0.562454240
0.142132940 0.542676290 0.653233890
0.354369880 0.581365590 0.767552850
0.342866500 0.900590490 0.479303490
0.469321340 0.636550800 0.294104730
0.591945750 0.691354510 0.499486880
0.308441880 0.865028280 0.535353520
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)
0.48186271 0.20292873 0.50226394
0.56589133 0.45025171 0.43781984
0.31986741 0.36076028 0.64872226
0.35194590 0.59097962 0.51338700
0.33991701 0.21114569 0.58559907
0.60994734 0.29424118 0.45633614
0.28895197 0.52139475 0.64864504
0.49630256 0.59728816 0.43428977
0.34110086 0.11427038 0.69881614
0.23135245 0.18043018 0.48889779
0.65928423 0.24525551 0.32479116
0.71458366 0.28600579 0.56245424
0.14213294 0.54267629 0.65323389
0.35436988 0.58136559 0.76755285
0.34286650 0.90059049 0.47930349
0.46932134 0.63655080 0.29410473
0.59194575 0.69135451 0.49948688
0.30844188 0.86502828 0.53535352
position of ions in cartesian coordinates (Angst):
4.81862710 2.02928730 5.02263940
5.65891330 4.50251710 4.37819840
3.19867410 3.60760280 6.48722260
3.51945900 5.90979620 5.13387000
3.39917010 2.11145690 5.85599070
6.09947340 2.94241180 4.56336140
2.88951970 5.21394750 6.48645040
4.96302560 5.97288160 4.34289770
3.41100860 1.14270380 6.98816140
2.31352450 1.80430180 4.88897790
6.59284230 2.45255510 3.24791160
7.14583660 2.86005790 5.62454240
1.42132940 5.42676290 6.53233890
3.54369880 5.81365590 7.67552850
3.42866500 9.00590490 4.79303490
4.69321340 6.36550800 2.94104730
5.91945750 6.91354510 4.99486880
3.08441880 8.65028280 5.35353520
--------------------------------------------------------------------------------------------------------
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 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3731962E+03 (-0.1432838E+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 = 1109.50359554
-Hartree energ DENC = -2898.88504758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18563684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00714115
eigenvalues EBANDS = -270.33992895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.19621498 eV
energy without entropy = 373.18907383 energy(sigma->0) = 373.19383460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3689416E+03 (-0.3580409E+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 = 1109.50359554
-Hartree energ DENC = -2898.88504758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18563684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00685739
eigenvalues EBANDS = -639.28126889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.25459128 eV
energy without entropy = 4.24773389 energy(sigma->0) = 4.25230548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1007218E+03 (-0.1003884E+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 = 1109.50359554
-Hartree energ DENC = -2898.88504758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18563684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01371663
eigenvalues EBANDS = -740.00995952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.46724011 eV
energy without entropy = -96.48095674 energy(sigma->0) = -96.47181232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4796859E+01 (-0.4784334E+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 = 1109.50359554
-Hartree energ DENC = -2898.88504758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18563684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01607984
eigenvalues EBANDS = -744.80918209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26409946 eV
energy without entropy = -101.28017930 energy(sigma->0) = -101.26945941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9408929E-01 (-0.9404944E-01)
number of electron 50.0000138 magnetization
augmentation part 2.7123704 magnetization
Broyden mixing:
rms(total) = 0.22875E+01 rms(broyden)= 0.22866E+01
rms(prec ) = 0.27897E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -2898.88504758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18563684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01584035
eigenvalues EBANDS = -744.90303189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35818875 eV
energy without entropy = -101.37402910 energy(sigma->0) = -101.36346887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8730596E+01 (-0.3104467E+01)
number of electron 50.0000117 magnetization
augmentation part 2.1475826 magnetization
Broyden mixing:
rms(total) = 0.11960E+01 rms(broyden)= 0.11956E+01
rms(prec ) = 0.13287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
1.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3001.46651242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02790991
PAW double counting = 3178.81529603 -3117.22956841
entropy T*S EENTRO = 0.01810695
eigenvalues EBANDS = -638.93157170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62759292 eV
energy without entropy = -92.64569986 energy(sigma->0) = -92.63362857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8830163E+00 (-0.1729716E+00)
number of electron 50.0000115 magnetization
augmentation part 2.0593731 magnetization
Broyden mixing:
rms(total) = 0.47872E+00 rms(broyden)= 0.47866E+00
rms(prec ) = 0.58276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.1149 1.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3028.78165924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25513597
PAW double counting = 4937.24433148 -4875.80550397
entropy T*S EENTRO = 0.01567227
eigenvalues EBANDS = -612.81129988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74457663 eV
energy without entropy = -91.76024891 energy(sigma->0) = -91.74980072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3800430E+00 (-0.5278413E-01)
number of electron 50.0000116 magnetization
augmentation part 2.0776958 magnetization
Broyden mixing:
rms(total) = 0.16357E+00 rms(broyden)= 0.16356E+00
rms(prec ) = 0.22354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.2007 1.1137 1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3044.58968282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55669663
PAW double counting = 5712.54024400 -5651.11940050
entropy T*S EENTRO = 0.01399207
eigenvalues EBANDS = -597.90512972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36453362 eV
energy without entropy = -91.37852569 energy(sigma->0) = -91.36919764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8605067E-01 (-0.1310667E-01)
number of electron 50.0000116 magnetization
augmentation part 2.0798468 magnetization
Broyden mixing:
rms(total) = 0.42443E-01 rms(broyden)= 0.42423E-01
rms(prec ) = 0.86665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5969
2.4596 1.0966 1.0966 1.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3060.52978943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56390201
PAW double counting = 6022.33205421 -5960.96603035
entropy T*S EENTRO = 0.01389305
eigenvalues EBANDS = -582.83125918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27848295 eV
energy without entropy = -91.29237600 energy(sigma->0) = -91.28311396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9560455E-02 (-0.4649070E-02)
number of electron 50.0000115 magnetization
augmentation part 2.0696140 magnetization
Broyden mixing:
rms(total) = 0.30284E-01 rms(broyden)= 0.30273E-01
rms(prec ) = 0.53391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
2.5002 2.5002 0.9603 1.1736 1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3070.90907143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96015613
PAW double counting = 6031.98332789 -5970.63058832
entropy T*S EENTRO = 0.01425935
eigenvalues EBANDS = -572.82575285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26892249 eV
energy without entropy = -91.28318185 energy(sigma->0) = -91.27367561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.5061569E-02 (-0.1473563E-02)
number of electron 50.0000116 magnetization
augmentation part 2.0774630 magnetization
Broyden mixing:
rms(total) = 0.16063E-01 rms(broyden)= 0.16055E-01
rms(prec ) = 0.31118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
2.8125 2.0990 1.7896 0.9482 1.1552 1.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3071.95995421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84897657
PAW double counting = 5947.04863560 -5885.64485979
entropy T*S EENTRO = 0.01422517
eigenvalues EBANDS = -571.71975414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27398406 eV
energy without entropy = -91.28820923 energy(sigma->0) = -91.27872578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2646573E-02 (-0.2820144E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0773367 magnetization
Broyden mixing:
rms(total) = 0.11515E-01 rms(broyden)= 0.11514E-01
rms(prec ) = 0.19989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8728
4.0704 2.5554 2.1315 1.1753 1.1753 0.9438 1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3074.98956940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95370817
PAW double counting = 5968.98193766 -5907.57789098
entropy T*S EENTRO = 0.01423122
eigenvalues EBANDS = -568.79779404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27663063 eV
energy without entropy = -91.29086185 energy(sigma->0) = -91.28137437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.4230761E-02 (-0.3440393E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0729989 magnetization
Broyden mixing:
rms(total) = 0.65678E-02 rms(broyden)= 0.65612E-02
rms(prec ) = 0.10335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
4.2073 2.5173 2.1887 1.1277 1.1277 1.0596 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3077.19869745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99375467
PAW double counting = 5976.36154963 -5914.96196970
entropy T*S EENTRO = 0.01431305
eigenvalues EBANDS = -566.62855832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28086139 eV
energy without entropy = -91.29517444 energy(sigma->0) = -91.28563241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2885591E-02 (-0.1008718E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0750869 magnetization
Broyden mixing:
rms(total) = 0.29034E-02 rms(broyden)= 0.29005E-02
rms(prec ) = 0.54643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
5.9173 2.7617 2.3206 1.7909 0.9469 1.0551 1.0551 1.0984 1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3077.13309065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97255501
PAW double counting = 5972.56701683 -5911.16286971
entropy T*S EENTRO = 0.01432970
eigenvalues EBANDS = -566.68043489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28374699 eV
energy without entropy = -91.29807668 energy(sigma->0) = -91.28852355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2172363E-02 (-0.2931664E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0750705 magnetization
Broyden mixing:
rms(total) = 0.22938E-02 rms(broyden)= 0.22932E-02
rms(prec ) = 0.36092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9928
6.3172 2.8252 2.2304 2.2304 1.1705 1.1705 0.9718 0.9822 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3077.41812303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97422681
PAW double counting = 5973.86453309 -5912.46279249
entropy T*S EENTRO = 0.01434992
eigenvalues EBANDS = -566.39686038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28591935 eV
energy without entropy = -91.30026927 energy(sigma->0) = -91.29070265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9620592E-03 (-0.1150573E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0752552 magnetization
Broyden mixing:
rms(total) = 0.15844E-02 rms(broyden)= 0.15840E-02
rms(prec ) = 0.23243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1143
7.0874 3.5804 2.6093 2.0030 1.7562 0.9499 0.9499 1.1287 1.1287 1.0320
1.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3077.35761356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96738180
PAW double counting = 5972.09596342 -5910.69289416
entropy T*S EENTRO = 0.01433178
eigenvalues EBANDS = -566.45279742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28688141 eV
energy without entropy = -91.30121319 energy(sigma->0) = -91.29165867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5060342E-03 (-0.1291982E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0744235 magnetization
Broyden mixing:
rms(total) = 0.15241E-02 rms(broyden)= 0.15229E-02
rms(prec ) = 0.19623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0456
7.2011 3.7221 2.6247 2.1305 1.7804 0.9985 0.9985 1.1454 1.1454 0.9385
0.9385 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3077.44092654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97345732
PAW double counting = 5975.05258972 -5913.65098038
entropy T*S EENTRO = 0.01433258
eigenvalues EBANDS = -566.37460687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28738744 eV
energy without entropy = -91.30172002 energy(sigma->0) = -91.29216497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9715280E-04 (-0.1879861E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0745979 magnetization
Broyden mixing:
rms(total) = 0.49853E-03 rms(broyden)= 0.49823E-03
rms(prec ) = 0.70288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0949
7.4594 4.1540 2.5363 2.5363 1.9948 1.1490 1.1490 1.1720 1.1720 0.9932
0.9581 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3077.39749137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97104148
PAW double counting = 5973.07684381 -5911.67481273
entropy T*S EENTRO = 0.01433963
eigenvalues EBANDS = -566.41615214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28748459 eV
energy without entropy = -91.30182422 energy(sigma->0) = -91.29226447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1029432E-03 (-0.2553013E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0745997 magnetization
Broyden mixing:
rms(total) = 0.50033E-03 rms(broyden)= 0.49957E-03
rms(prec ) = 0.64248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0855
7.7107 4.5553 2.6451 2.6451 1.8960 1.5917 1.0904 1.0904 1.1472 1.1472
0.9330 0.9330 0.9062 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3077.37628618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97039638
PAW double counting = 5971.79287325 -5910.39091449
entropy T*S EENTRO = 0.01434397
eigenvalues EBANDS = -566.43674719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28758754 eV
energy without entropy = -91.30193150 energy(sigma->0) = -91.29236886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2203932E-04 (-0.2812330E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0746519 magnetization
Broyden mixing:
rms(total) = 0.41091E-03 rms(broyden)= 0.41088E-03
rms(prec ) = 0.51985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0554
7.7991 4.6780 2.7031 2.7031 1.8648 1.8020 1.1425 1.1425 1.1390 1.1390
0.9759 0.9759 0.9386 0.9386 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3077.36930837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96997703
PAW double counting = 5971.74840771 -5910.34631938
entropy T*S EENTRO = 0.01434042
eigenvalues EBANDS = -566.44345372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28760958 eV
energy without entropy = -91.30195000 energy(sigma->0) = -91.29238972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.9378196E-05 (-0.3007175E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0746519 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.50359554
-Hartree energ DENC = -3077.37652250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97036587
PAW double counting = 5972.05420806 -5910.65216144
entropy T*S EENTRO = 0.01433679
eigenvalues EBANDS = -566.43659246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28761895 eV
energy without entropy = -91.30195575 energy(sigma->0) = -91.29239789
--------------------------------------------------------------------------------------------------------
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 -79.6544 2 -79.7244 3 -79.7473 4 -79.6769 5 -93.1317
6 -93.1100 7 -93.1433 8 -93.1172 9 -39.6393 10 -39.6219
11 -39.6304 12 -39.5883 13 -39.7458 14 -39.6462 15 -40.4414
16 -39.6880 17 -39.6075 18 -40.4512
E-fermi : -5.6563 XC(G=0): -2.5823 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3454 2.00000
2 -23.7989 2.00000
3 -23.7821 2.00000
4 -23.2325 2.00000
5 -14.3447 2.00000
6 -13.2889 2.00000
7 -12.9108 2.00000
8 -11.0973 2.00000
9 -10.2841 2.00000
10 -9.5713 2.00000
11 -9.2859 2.00000
12 -9.2112 2.00000
13 -9.1840 2.00000
14 -9.0765 2.00000
15 -8.7147 2.00000
16 -8.6567 2.00000
17 -8.2431 2.00000
18 -7.5823 2.00000
19 -7.3537 2.00000
20 -7.2582 2.00000
21 -7.0832 2.00000
22 -6.8123 2.00000
23 -6.1425 2.00314
24 -6.1241 2.00462
25 -5.8187 1.98615
26 0.1682 0.00000
27 0.3610 0.00000
28 0.5581 0.00000
29 0.6109 0.00000
30 0.8219 0.00000
31 1.3411 0.00000
32 1.3893 0.00000
33 1.5131 0.00000
34 1.5751 0.00000
35 1.8384 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3459 2.00000
2 -23.7994 2.00000
3 -23.7825 2.00000
4 -23.2329 2.00000
5 -14.3449 2.00000
6 -13.2892 2.00000
7 -12.9112 2.00000
8 -11.0980 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.674 -16.754 -0.047 -0.018 0.005 0.059 0.022 -0.006
-16.754 20.557 0.059 0.022 -0.006 -0.075 -0.028 0.008
-0.047 0.059 -10.245 0.012 -0.036 12.655 -0.016 0.048
-0.018 0.022 0.012 -10.242 0.062 -0.016 12.651 -0.082
0.005 -0.006 -0.036 0.062 -10.338 0.048 -0.082 12.778
0.059 -0.075 12.655 -0.016 0.048 -15.551 0.021 -0.065
0.022 -0.028 -0.016 12.651 -0.082 0.021 -15.545 0.111
-0.006 0.008 0.048 -0.082 12.778 -0.065 0.111 -15.716
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.166 0.058 -0.017 0.067 0.024 -0.007
0.573 0.140 0.152 0.057 -0.017 0.031 0.011 -0.003
0.166 0.152 2.273 -0.025 0.072 0.284 -0.017 0.049
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-0.017 -0.017 0.072 -0.114 2.463 0.049 -0.083 0.412
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0.024 0.011 -0.017 0.284 -0.083 -0.005 0.041 -0.023
-0.007 -0.003 0.049 -0.083 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 227.57291 1377.19919 -495.27053 -141.89547 -131.06389 -686.17824
Hartree 905.55442 1793.84623 377.99434 -94.08669 -80.67178 -443.87119
E(xc) -204.71663 -204.05443 -205.09156 -0.11786 -0.16312 -0.61472
Local -1710.64725 -3726.36006 -475.28684 232.18798 204.99579 1106.37017
n-local 14.97750 13.11562 15.15487 0.65131 0.09187 0.50900
augment 7.62192 7.06160 8.18909 0.08040 0.19428 0.74130
Kinetic 749.36428 730.16068 763.85292 2.80264 6.68596 23.10752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7398106 -1.4981014 -2.9246478 -0.3776957 0.0691186 0.0638321
in kB -4.3896624 -2.4002241 -4.6858043 -0.6051355 0.1107402 0.1022703
external PRESSURE = -3.8252303 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
-----------------------------------------------------------------------------------------------
-.485E+02 0.195E+03 0.485E+02 0.505E+02 -.214E+03 -.556E+02 -.214E+01 0.190E+02 0.728E+01 -.189E-03 0.177E-03 0.197E-03
-.151E+03 -.457E+02 0.963E+02 0.156E+03 0.473E+02 -.994E+02 -.525E+01 -.167E+01 0.297E+01 0.113E-03 0.935E-04 -.118E-03
0.965E+02 0.438E+02 -.163E+03 -.942E+02 -.461E+02 0.176E+03 -.229E+01 0.226E+01 -.126E+02 -.325E-03 -.331E-05 0.234E-04
0.118E+03 -.158E+03 0.540E+02 -.133E+03 0.169E+03 -.651E+02 0.155E+02 -.117E+02 0.111E+02 0.153E-03 0.452E-04 0.428E-03
0.108E+03 0.142E+03 -.370E+02 -.110E+03 -.145E+03 0.370E+02 0.262E+01 0.234E+01 -.101E+00 -.480E-03 -.298E-03 0.250E-03
-.173E+03 0.751E+02 0.470E+02 0.175E+03 -.763E+02 -.473E+02 -.281E+01 0.120E+01 0.342E+00 0.450E-03 0.400E-04 -.162E-03
0.112E+03 -.888E+02 -.131E+03 -.113E+03 0.906E+02 0.133E+03 0.119E+01 -.180E+01 -.269E+01 -.182E-03 0.225E-03 0.429E-03
-.703E+02 -.149E+03 0.919E+02 0.720E+02 0.151E+03 -.933E+02 -.164E+01 -.230E+01 0.154E+01 0.145E-03 0.381E-03 -.203E-03
0.834E+01 0.355E+02 -.388E+02 -.826E+01 -.375E+02 0.412E+02 -.135E-01 0.207E+01 -.242E+01 -.614E-04 -.504E-04 0.321E-04
0.430E+02 0.214E+02 0.260E+02 -.454E+02 -.221E+02 -.281E+02 0.231E+01 0.674E+00 0.208E+01 -.233E-04 -.804E-05 0.479E-04
-.285E+02 0.208E+02 0.434E+02 0.296E+02 -.219E+02 -.462E+02 -.105E+01 0.103E+01 0.283E+01 0.555E-04 -.230E-04 -.848E-04
-.456E+02 0.101E+02 -.270E+02 0.478E+02 -.102E+02 0.291E+02 -.220E+01 0.178E+00 -.224E+01 0.427E-04 0.170E-04 0.294E-04
0.505E+02 -.139E+02 -.130E+02 -.538E+02 0.144E+02 0.130E+02 0.318E+01 -.449E+00 -.130E+00 0.332E-05 -.177E-04 0.959E-04
-.769E+01 -.249E+02 -.492E+02 0.914E+01 0.262E+02 0.519E+02 -.141E+01 -.130E+01 -.256E+01 -.259E-04 0.435E-04 0.663E-04
-.154E+01 -.111E+02 0.209E+02 0.392E+01 0.136E+02 -.248E+02 -.234E+01 -.240E+01 0.383E+01 0.472E-04 0.121E-05 0.137E-04
0.153E+01 -.229E+02 0.504E+02 -.217E+01 0.238E+02 -.535E+02 0.584E+00 -.854E+00 0.306E+01 0.406E-04 0.638E-04 -.708E-04
-.362E+02 -.372E+02 -.108E+02 0.381E+02 0.392E+02 0.122E+02 -.205E+01 -.197E+01 -.136E+01 -.347E-04 0.522E-04 -.350E-04
0.196E+02 0.513E+00 -.155E+02 -.220E+02 -.299E+01 0.194E+02 0.235E+01 0.245E+01 -.381E+01 0.437E-04 0.134E-04 0.495E-04
-----------------------------------------------------------------------------------------------
-.454E+01 -.675E+01 -.709E+01 -.121E-12 -.369E-13 0.000E+00 0.452E+01 0.674E+01 0.708E+01 -.228E-03 0.751E-03 0.988E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81863 2.02929 5.02264 -0.153280 -0.096776 0.107595
5.65891 4.50252 4.37820 0.182267 -0.126386 -0.082297
3.19867 3.60760 6.48722 -0.070230 -0.045412 0.152867
3.51946 5.90980 5.13387 -0.067896 0.057501 0.006233
3.39917 2.11146 5.85599 0.055865 -0.122186 -0.069264
6.09947 2.94241 4.56336 0.165357 0.011652 -0.018895
2.88952 5.21395 6.48645 0.068418 0.019472 0.012275
4.96303 5.97288 4.34290 0.033908 0.088240 0.066318
3.41101 1.14270 6.98816 0.069781 0.052263 -0.070203
2.31352 1.80430 4.88898 -0.079743 0.016283 0.006328
6.59284 2.45256 3.24791 -0.011801 -0.069817 0.052750
7.14584 2.86006 5.62454 -0.009758 0.018119 -0.067199
1.42133 5.42676 6.53234 -0.029212 0.050677 -0.137363
3.54370 5.81366 7.67553 0.045043 -0.002744 0.101680
3.42866 9.00590 4.79303 0.040450 0.100977 -0.082942
4.69321 6.36551 2.94105 -0.056340 0.029455 -0.079734
5.91946 6.91355 4.99487 -0.145042 0.045501 0.048176
3.08442 8.65028 5.35354 -0.037785 -0.026819 0.053674
-----------------------------------------------------------------------------------
total drift: -0.016325 -0.007406 -0.012362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2876189548 eV
energy without entropy= -91.3019557466 energy(sigma->0) = -91.29239789
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.997 0.004 4.231
3 1.232 2.987 0.004 4.224
4 1.238 2.968 0.005 4.212
5 0.672 0.954 0.308 1.934
6 0.671 0.958 0.314 1.943
7 0.672 0.961 0.309 1.942
8 0.672 0.960 0.312 1.945
9 0.152 0.001 0.000 0.152
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
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): 150.969
User time (sec): 150.153
System time (sec): 0.816
Elapsed time (sec): 151.104
Maximum memory used (kb): 887808.
Average memory used (kb): N/A
Minor page faults: 166347
Major page faults: 0
Voluntary context switches: 2603