iterations/neb0_image06_iter204_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 06:00:43
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 0.475 0.226 0.486- 6 1.64 5 1.65
2 0.571 0.476 0.466- 8 1.63 6 1.63
3 0.302 0.353 0.653- 7 1.64 5 1.64
4 0.331 0.577 0.506- 7 1.66 8 1.70
5 0.331 0.217 0.566- 10 1.49 9 1.49 3 1.64 1 1.65
6 0.608 0.318 0.458- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.286 0.516 0.654- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.486 0.614 0.447- 16 1.49 17 1.50 2 1.63 4 1.70
9 0.336 0.104 0.663- 5 1.49
10 0.224 0.201 0.464- 5 1.49
11 0.656 0.290 0.319- 6 1.49
12 0.712 0.294 0.563- 6 1.50
13 0.145 0.547 0.694- 7 1.49
14 0.380 0.579 0.749- 7 1.48
15 0.390 0.811 0.528- 18 0.76
16 0.469 0.657 0.306- 8 1.49
17 0.585 0.711 0.506- 8 1.50
18 0.323 0.783 0.503- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474876940 0.225787890 0.485695550
0.571494810 0.476397950 0.466436600
0.302439030 0.353352510 0.652663810
0.330564570 0.576696190 0.506021640
0.331117410 0.217113170 0.566050180
0.608180750 0.317906970 0.457697520
0.285700540 0.516222030 0.653770020
0.486076770 0.613731630 0.447253600
0.335607380 0.103868480 0.663073510
0.224052470 0.200793230 0.463774020
0.655571930 0.289561690 0.319311670
0.712318120 0.294479880 0.562633070
0.145149490 0.546817810 0.693977920
0.380425230 0.578553140 0.749406840
0.389531700 0.810593320 0.528331830
0.469024730 0.656683120 0.305972240
0.585283440 0.710587370 0.505687240
0.322670620 0.783371500 0.503300810
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)
0.47487694 0.22578789 0.48569555
0.57149481 0.47639795 0.46643660
0.30243903 0.35335251 0.65266381
0.33056457 0.57669619 0.50602164
0.33111741 0.21711317 0.56605018
0.60818075 0.31790697 0.45769752
0.28570054 0.51622203 0.65377002
0.48607677 0.61373163 0.44725360
0.33560738 0.10386848 0.66307351
0.22405247 0.20079323 0.46377402
0.65557193 0.28956169 0.31931167
0.71231812 0.29447988 0.56263307
0.14514949 0.54681781 0.69397792
0.38042523 0.57855314 0.74940684
0.38953170 0.81059332 0.52833183
0.46902473 0.65668312 0.30597224
0.58528344 0.71058737 0.50568724
0.32267062 0.78337150 0.50330081
position of ions in cartesian coordinates (Angst):
4.74876940 2.25787890 4.85695550
5.71494810 4.76397950 4.66436600
3.02439030 3.53352510 6.52663810
3.30564570 5.76696190 5.06021640
3.31117410 2.17113170 5.66050180
6.08180750 3.17906970 4.57697520
2.85700540 5.16222030 6.53770020
4.86076770 6.13731630 4.47253600
3.35607380 1.03868480 6.63073510
2.24052470 2.00793230 4.63774020
6.55571930 2.89561690 3.19311670
7.12318120 2.94479880 5.62633070
1.45149490 5.46817810 6.93977920
3.80425230 5.78553140 7.49406840
3.89531700 8.10593320 5.28331830
4.69024730 6.56683120 3.05972240
5.85283440 7.10587370 5.05687240
3.22670620 7.83371500 5.03300810
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4064 (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 : 640
total energy-change (2. order) : 0.3708917E+03 (-0.1434746E+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 = 1150.64395296
-Hartree energ DENC = -2942.09350959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42610567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00587665
eigenvalues EBANDS = -270.80381623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.89167414 eV
energy without entropy = 370.89755079 energy(sigma->0) = 370.89363303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3664636E+03 (-0.3544377E+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 = 1150.64395296
-Hartree energ DENC = -2942.09350959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42610567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00381014
eigenvalues EBANDS = -637.27709405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.42808312 eV
energy without entropy = 4.42427298 energy(sigma->0) = 4.42681307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001136E+03 (-0.9978097E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -2942.09350959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42610567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01605094
eigenvalues EBANDS = -737.40290318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68548521 eV
energy without entropy = -95.70153615 energy(sigma->0) = -95.69083552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4727486E+01 (-0.4713824E+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 = 1150.64395296
-Hartree energ DENC = -2942.09350959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42610567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02224174
eigenvalues EBANDS = -742.13658034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41297157 eV
energy without entropy = -100.43521331 energy(sigma->0) = -100.42038548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9668543E-01 (-0.9662425E-01)
number of electron 49.9999859 magnetization
augmentation part 2.6952074 magnetization
Broyden mixing:
rms(total) = 0.22564E+01 rms(broyden)= 0.22555E+01
rms(prec ) = 0.27581E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -2942.09350959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42610567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02187984
eigenvalues EBANDS = -742.23290386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50965700 eV
energy without entropy = -100.53153684 energy(sigma->0) = -100.51695028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8575728E+01 (-0.3063032E+01)
number of electron 49.9999880 magnetization
augmentation part 2.1295248 magnetization
Broyden mixing:
rms(total) = 0.11796E+01 rms(broyden)= 0.11792E+01
rms(prec ) = 0.13107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3043.81360321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14410438
PAW double counting = 3138.44265098 -3076.81272185
entropy T*S EENTRO = 0.01849939
eigenvalues EBANDS = -637.19196279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.93392895 eV
energy without entropy = -91.95242833 energy(sigma->0) = -91.94009541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8228972E+00 (-0.1757739E+00)
number of electron 49.9999882 magnetization
augmentation part 2.0387458 magnetization
Broyden mixing:
rms(total) = 0.48014E+00 rms(broyden)= 0.48007E+00
rms(prec ) = 0.58511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.1255 1.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3070.72351736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26732715
PAW double counting = 4829.23393200 -4767.72729133
entropy T*S EENTRO = 0.01630558
eigenvalues EBANDS = -611.45689192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11103173 eV
energy without entropy = -91.12733731 energy(sigma->0) = -91.11646692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3753722E+00 (-0.5404849E-01)
number of electron 49.9999881 magnetization
augmentation part 2.0609374 magnetization
Broyden mixing:
rms(total) = 0.16702E+00 rms(broyden)= 0.16701E+00
rms(prec ) = 0.22850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1903 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3086.14836741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49601303
PAW double counting = 5555.91121723 -5494.40405937
entropy T*S EENTRO = 0.01469311
eigenvalues EBANDS = -596.88426026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73565952 eV
energy without entropy = -90.75035262 energy(sigma->0) = -90.74055722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9079932E-01 (-0.1294492E-01)
number of electron 49.9999881 magnetization
augmentation part 2.0617860 magnetization
Broyden mixing:
rms(total) = 0.42231E-01 rms(broyden)= 0.42209E-01
rms(prec ) = 0.87052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.3971 1.0886 1.0886 1.5833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3102.64917907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51446202
PAW double counting = 5860.56059258 -5799.10962542
entropy T*S EENTRO = 0.01434410
eigenvalues EBANDS = -581.25455856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64486020 eV
energy without entropy = -90.65920430 energy(sigma->0) = -90.64964156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1024057E-01 (-0.3792675E-02)
number of electron 49.9999881 magnetization
augmentation part 2.0530599 magnetization
Broyden mixing:
rms(total) = 0.28600E-01 rms(broyden)= 0.28591E-01
rms(prec ) = 0.54030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
2.5126 2.5126 0.9545 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3111.92736489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87321111
PAW double counting = 5874.74367395 -5813.30359469
entropy T*S EENTRO = 0.01452065
eigenvalues EBANDS = -572.31416991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63461962 eV
energy without entropy = -90.64914027 energy(sigma->0) = -90.63945984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4293854E-02 (-0.9658598E-03)
number of electron 49.9999881 magnetization
augmentation part 2.0588211 magnetization
Broyden mixing:
rms(total) = 0.14582E-01 rms(broyden)= 0.14575E-01
rms(prec ) = 0.30326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
2.7247 1.9451 1.6929 0.9723 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3114.46404038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83051753
PAW double counting = 5792.97728724 -5731.49443870
entropy T*S EENTRO = 0.01461213
eigenvalues EBANDS = -569.78195547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63891348 eV
energy without entropy = -90.65352561 energy(sigma->0) = -90.64378419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2735307E-02 (-0.2203749E-03)
number of electron 49.9999881 magnetization
augmentation part 2.0574383 magnetization
Broyden mixing:
rms(total) = 0.84545E-02 rms(broyden)= 0.84534E-02
rms(prec ) = 0.19160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7762
3.6130 2.5448 2.0315 1.1270 1.1270 0.9950 0.9950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3117.15095856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92742873
PAW double counting = 5816.28220191 -5754.80031908
entropy T*S EENTRO = 0.01452594
eigenvalues EBANDS = -567.19363188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64164879 eV
energy without entropy = -90.65617473 energy(sigma->0) = -90.64649077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4077878E-02 (-0.1523582E-03)
number of electron 49.9999881 magnetization
augmentation part 2.0576508 magnetization
Broyden mixing:
rms(total) = 0.61587E-02 rms(broyden)= 0.61572E-02
rms(prec ) = 0.10774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
3.6183 2.3533 2.3533 0.9396 1.1279 1.1279 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3118.87131429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92877925
PAW double counting = 5805.66417065 -5744.17361424
entropy T*S EENTRO = 0.01451483
eigenvalues EBANDS = -565.48736701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64572666 eV
energy without entropy = -90.66024150 energy(sigma->0) = -90.65056494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3256821E-02 (-0.9248117E-04)
number of electron 49.9999881 magnetization
augmentation part 2.0568828 magnetization
Broyden mixing:
rms(total) = 0.37063E-02 rms(broyden)= 0.37031E-02
rms(prec ) = 0.66707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8750
5.3027 2.6668 2.2575 1.4531 1.1023 1.1023 0.9089 1.0409 1.0409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3119.54766272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94240424
PAW double counting = 5813.72930017 -5752.24270825
entropy T*S EENTRO = 0.01464184
eigenvalues EBANDS = -564.82406291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64898349 eV
energy without entropy = -90.66362532 energy(sigma->0) = -90.65386410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1900090E-02 (-0.2989835E-04)
number of electron 49.9999881 magnetization
augmentation part 2.0563465 magnetization
Broyden mixing:
rms(total) = 0.39365E-02 rms(broyden)= 0.39358E-02
rms(prec ) = 0.56002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
5.8834 2.7438 2.3047 1.8469 1.1095 1.1095 0.9455 0.9455 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3119.85922208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94412269
PAW double counting = 5816.30629052 -5754.82110712
entropy T*S EENTRO = 0.01463162
eigenvalues EBANDS = -564.51470336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65088357 eV
energy without entropy = -90.66551519 energy(sigma->0) = -90.65576078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1292409E-02 (-0.3286840E-04)
number of electron 49.9999881 magnetization
augmentation part 2.0565460 magnetization
Broyden mixing:
rms(total) = 0.18167E-02 rms(broyden)= 0.18147E-02
rms(prec ) = 0.28002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9940
6.8051 3.1721 2.5795 1.9515 1.1558 1.1558 1.2004 0.9691 0.8982 1.0230
1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3119.85640746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93871337
PAW double counting = 5814.74697484 -5753.26114961
entropy T*S EENTRO = 0.01458087
eigenvalues EBANDS = -564.51399215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65217598 eV
energy without entropy = -90.66675685 energy(sigma->0) = -90.65703627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6985412E-03 (-0.1169689E-04)
number of electron 49.9999881 magnetization
augmentation part 2.0570895 magnetization
Broyden mixing:
rms(total) = 0.13790E-02 rms(broyden)= 0.13782E-02
rms(prec ) = 0.18205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
7.0501 3.4839 2.5608 2.1002 1.5255 1.1442 1.1442 0.9301 1.0199 1.0199
0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3119.74662144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93198941
PAW double counting = 5813.31227843 -5751.82525037
entropy T*S EENTRO = 0.01458809
eigenvalues EBANDS = -564.61896279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65287452 eV
energy without entropy = -90.66746262 energy(sigma->0) = -90.65773722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2560625E-03 (-0.2315938E-05)
number of electron 49.9999881 magnetization
augmentation part 2.0570503 magnetization
Broyden mixing:
rms(total) = 0.84442E-03 rms(broyden)= 0.84435E-03
rms(prec ) = 0.11047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0741
7.5238 4.1870 2.6545 2.4850 1.7820 1.0263 1.0263 1.1536 1.1536 1.0582
1.0582 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3119.72605452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93082584
PAW double counting = 5812.54391897 -5751.05677556
entropy T*S EENTRO = 0.01458907
eigenvalues EBANDS = -564.63873853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65313059 eV
energy without entropy = -90.66771965 energy(sigma->0) = -90.65799361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1356729E-03 (-0.2084088E-05)
number of electron 49.9999881 magnetization
augmentation part 2.0568895 magnetization
Broyden mixing:
rms(total) = 0.23700E-03 rms(broyden)= 0.23660E-03
rms(prec ) = 0.34897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0159
7.5751 4.3209 2.5953 2.5071 1.8331 1.0317 1.0317 1.1430 1.1430 1.0672
1.0672 0.8963 1.0055 1.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3119.71338906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93074587
PAW double counting = 5812.79791379 -5751.31079556
entropy T*S EENTRO = 0.01459779
eigenvalues EBANDS = -564.65144324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65326626 eV
energy without entropy = -90.66786405 energy(sigma->0) = -90.65813219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2571595E-04 (-0.3983626E-06)
number of electron 49.9999881 magnetization
augmentation part 2.0568761 magnetization
Broyden mixing:
rms(total) = 0.17169E-03 rms(broyden)= 0.17156E-03
rms(prec ) = 0.24617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0795
7.8321 4.7599 2.7219 2.7219 2.1690 1.7655 1.0321 1.0321 1.1593 1.1593
1.0716 1.0716 0.9159 0.8901 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3119.71410539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93093604
PAW double counting = 5813.05339053 -5751.56630024
entropy T*S EENTRO = 0.01459729
eigenvalues EBANDS = -564.65091436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65329198 eV
energy without entropy = -90.66788927 energy(sigma->0) = -90.65815774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2478188E-04 (-0.3672214E-06)
number of electron 49.9999881 magnetization
augmentation part 2.0568740 magnetization
Broyden mixing:
rms(total) = 0.19777E-03 rms(broyden)= 0.19773E-03
rms(prec ) = 0.24923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0393
7.9168 4.8920 2.8967 2.7532 2.1065 1.8507 1.0715 1.0715 1.1371 1.1371
1.0240 1.0240 0.9168 0.9168 0.9571 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3119.71826018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93120447
PAW double counting = 5813.07124580 -5751.58423385
entropy T*S EENTRO = 0.01459666
eigenvalues EBANDS = -564.64697382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65331676 eV
energy without entropy = -90.66791342 energy(sigma->0) = -90.65818231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1861452E-05 (-0.5120715E-07)
number of electron 49.9999881 magnetization
augmentation part 2.0568740 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.64395296
-Hartree energ DENC = -3119.72063370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93127444
PAW double counting = 5813.06278498 -5751.57578431
entropy T*S EENTRO = 0.01459608
eigenvalues EBANDS = -564.64466026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65331862 eV
energy without entropy = -90.66791470 energy(sigma->0) = -90.65818398
--------------------------------------------------------------------------------------------------------
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 -79.6438 2 -79.6422 3 -79.7096 4 -79.5461 5 -93.1342
6 -93.0860 7 -93.1458 8 -93.2682 9 -39.6495 10 -39.6178
11 -39.6191 12 -39.6018 13 -39.8174 14 -39.6321 15 -40.6767
16 -39.7081 17 -39.6444 18 -40.7828
E-fermi : -5.6675 XC(G=0): -2.5654 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2854 2.00000
2 -23.7788 2.00000
3 -23.6628 2.00000
4 -23.1370 2.00000
5 -14.2306 2.00000
6 -13.2108 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.753 20.556 0.049 0.032 -0.005 -0.062 -0.041 0.006
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-0.025 0.032 0.010 -10.234 0.052 -0.013 12.640 -0.070
0.004 -0.005 -0.045 0.052 -10.342 0.060 -0.070 12.784
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0.032 -0.041 -0.013 12.640 -0.070 0.017 -15.531 0.094
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total augmentation occupancy for first ion, spin component: 1
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0.138 0.126 2.273 -0.026 0.090 0.283 -0.014 0.062
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-0.006 -0.003 0.062 -0.071 0.419 0.018 -0.020 0.079
------------------------ 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 371.85193 1313.89920 -535.10933 -71.96899 -82.14438 -604.34972
Hartree 1020.48890 1743.37259 355.85940 -53.79126 -59.04890 -403.16159
E(xc) -204.33403 -203.87161 -205.02337 -0.07392 0.03356 -0.43886
Local -1965.14723 -3616.07099 -414.88558 124.94180 141.40093 992.33585
n-local 15.13043 14.09312 14.68793 1.18852 -1.13788 0.10110
augment 7.31873 7.03378 8.09059 -0.12286 0.11942 0.52410
Kinetic 741.35436 734.95794 765.61417 -2.11958 1.54428 15.83886
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8038554 0.9470830 -3.2331249 -1.9462941 0.7670410 0.8497415
in kB -9.2988056 1.5173950 -5.1800394 -3.1183082 1.2289356 1.3614365
external PRESSURE = -4.3204833 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
-----------------------------------------------------------------------------------------------
-.465E+02 0.191E+03 0.777E+02 0.479E+02 -.207E+03 -.880E+02 -.150E+01 0.158E+02 0.104E+02 0.178E-03 -.585E-03 -.197E-03
-.180E+03 -.617E+02 0.406E+02 0.190E+03 0.664E+02 -.344E+02 -.104E+02 -.489E+01 -.634E+01 0.111E-03 0.307E-03 -.237E-04
0.110E+03 0.686E+02 -.178E+03 -.112E+03 -.742E+02 0.194E+03 0.233E+01 0.549E+01 -.164E+02 -.269E-03 -.599E-04 0.848E-03
0.151E+03 -.119E+03 0.890E+02 -.168E+03 0.123E+03 -.107E+03 0.181E+02 -.439E+01 0.178E+02 0.524E-03 0.291E-03 0.353E-03
0.104E+03 0.154E+03 -.108E+02 -.106E+03 -.156E+03 0.106E+02 0.249E+01 0.222E+01 0.117E+00 -.779E-05 0.447E-03 0.440E-03
-.173E+03 0.796E+02 0.508E+02 0.176E+03 -.797E+02 -.517E+02 -.264E+01 0.320E-01 0.861E+00 -.735E-04 -.273E-03 -.138E-04
0.101E+03 -.903E+02 -.143E+03 -.998E+02 0.924E+02 0.146E+03 -.535E+00 -.203E+01 -.275E+01 -.585E-04 -.957E-03 0.879E-03
-.547E+02 -.158E+03 0.813E+02 0.592E+02 0.159E+03 -.846E+02 -.480E+01 -.146E+01 0.330E+01 0.562E-03 0.391E-03 -.235E-03
0.770E+01 0.403E+02 -.317E+02 -.760E+01 -.426E+02 0.336E+02 -.938E-01 0.239E+01 -.207E+01 -.108E-04 -.398E-04 0.543E-04
0.418E+02 0.205E+02 0.303E+02 -.441E+02 -.209E+02 -.325E+02 0.227E+01 0.336E+00 0.218E+01 -.227E-04 -.236E-04 0.181E-05
-.284E+02 0.156E+02 0.460E+02 0.294E+02 -.163E+02 -.488E+02 -.992E+00 0.573E+00 0.295E+01 0.314E-04 -.439E-04 -.707E-04
-.445E+02 0.147E+02 -.263E+02 0.466E+02 -.153E+02 0.284E+02 -.218E+01 0.449E+00 -.220E+01 0.367E-04 -.200E-04 0.321E-04
0.466E+02 -.163E+02 -.235E+02 -.495E+02 0.170E+02 0.241E+02 0.296E+01 -.619E+00 -.922E+00 -.335E-05 -.382E-04 0.106E-03
-.159E+02 -.256E+02 -.488E+02 0.180E+02 0.269E+02 0.511E+02 -.203E+01 -.136E+01 -.203E+01 -.432E-05 -.222E-05 0.908E-04
-.131E+02 -.343E+02 -.999E+01 0.169E+02 0.366E+02 0.116E+02 -.420E+01 -.184E+01 -.170E+01 0.254E-04 0.819E-04 0.665E-05
-.155E+01 -.239E+02 0.505E+02 0.103E+01 0.247E+02 -.535E+02 0.320E+00 -.962E+00 0.303E+01 0.489E-04 0.801E-04 -.614E-04
-.358E+02 -.384E+02 -.963E+01 0.373E+02 0.404E+02 0.111E+02 -.216E+01 -.189E+01 -.108E+01 -.380E-04 0.568E-04 -.259E-04
0.310E+02 -.268E+02 0.888E+01 -.351E+02 0.256E+02 -.103E+02 0.441E+01 0.176E+01 0.155E+01 0.642E-04 0.150E-03 0.209E-04
-----------------------------------------------------------------------------------------------
-.138E+01 -.960E+01 -.677E+01 0.497E-13 -.462E-13 -.142E-13 0.137E+01 0.958E+01 0.676E+01 0.109E-02 -.238E-03 0.221E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74877 2.25788 4.85696 -0.031759 -0.059130 0.130050
5.71495 4.76398 4.66437 0.195300 -0.216368 -0.155336
3.02439 3.53353 6.52664 -0.046412 -0.068119 0.186668
3.30565 5.76696 5.06022 0.666332 -0.073450 -0.152736
3.31117 2.17113 5.66050 0.112840 -0.075691 -0.097216
6.08181 3.17907 4.57698 0.030186 -0.074004 -0.026262
2.85701 5.16222 6.53770 0.250550 0.043348 -0.066015
4.86077 6.13732 4.47254 -0.363844 -0.243659 -0.017480
3.35607 1.03868 6.63074 0.011136 0.057313 -0.099169
2.24052 2.00793 4.63774 0.011109 -0.052204 0.032775
6.55572 2.89562 3.19312 0.036665 -0.121877 0.086759
7.12318 2.94480 5.62633 -0.106539 -0.122709 -0.143496
1.45149 5.46818 6.93978 0.081612 0.068376 -0.321639
3.80425 5.78553 7.49407 0.052266 -0.097465 0.281979
3.89532 8.10593 5.28332 -0.380091 0.517813 -0.103727
4.69025 6.56683 3.05972 -0.198272 -0.161685 -0.027782
5.85283 7.10587 5.05687 -0.645461 0.078411 0.374775
3.22671 7.83372 5.03301 0.324381 0.601098 0.117853
-----------------------------------------------------------------------------------
total drift: -0.014227 -0.021017 -0.005698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6533186194 eV
energy without entropy= -90.6679146998 energy(sigma->0) = -90.65818398
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.972 0.005 4.212
2 1.234 2.993 0.004 4.231
3 1.235 2.981 0.005 4.220
4 1.244 2.940 0.006 4.190
5 0.671 0.951 0.305 1.928
6 0.671 0.956 0.312 1.940
7 0.673 0.959 0.303 1.934
8 0.671 0.933 0.289 1.892
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.150
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.319
User time (sec): 157.535
System time (sec): 0.784
Elapsed time (sec): 158.457
Maximum memory used (kb): 894488.
Average memory used (kb): N/A
Minor page faults: 152401
Major page faults: 0
Voluntary context switches: 2087