iterations/neb0_image07_iter100_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 01:08:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.222 0.491- 5 1.64 6 1.65
2 0.559 0.465 0.404- 6 1.63 8 1.64
3 0.326 0.353 0.679- 7 1.65 5 1.65
4 0.370 0.584 0.546- 7 1.64 8 1.65
5 0.331 0.223 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.600 0.312 0.446- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.298 0.515 0.677- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.504 0.611 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.327 0.101 0.662- 5 1.48
10 0.216 0.230 0.484- 5 1.49
11 0.659 0.254 0.323- 6 1.48
12 0.695 0.320 0.560- 6 1.49
13 0.152 0.542 0.667- 7 1.49
14 0.355 0.570 0.803- 7 1.49
15 0.351 0.824 0.428- 18 0.75
16 0.484 0.682 0.324- 8 1.48
17 0.604 0.684 0.534- 8 1.49
18 0.309 0.782 0.474- 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)
0.470222070 0.222048120 0.490815510
0.558839140 0.464878100 0.403946990
0.326062500 0.352813660 0.679073880
0.370078760 0.584161310 0.546233790
0.330859630 0.222550640 0.578083480
0.600081790 0.312493460 0.445525680
0.298353220 0.514959170 0.676727550
0.503698610 0.610955930 0.452472810
0.327138790 0.100510850 0.662094480
0.215941810 0.230109150 0.483716770
0.659071400 0.254129650 0.322755990
0.695140760 0.320059680 0.560108130
0.151830810 0.541537680 0.667135830
0.355349930 0.570098890 0.802844800
0.350947510 0.823563840 0.428219590
0.483655160 0.681775500 0.323530310
0.604011040 0.684331410 0.534231650
0.308803190 0.781540880 0.473540700
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)
0.47022207 0.22204812 0.49081551
0.55883914 0.46487810 0.40394699
0.32606250 0.35281366 0.67907388
0.37007876 0.58416131 0.54623379
0.33085963 0.22255064 0.57808348
0.60008179 0.31249346 0.44552568
0.29835322 0.51495917 0.67672755
0.50369861 0.61095593 0.45247281
0.32713879 0.10051085 0.66209448
0.21594181 0.23010915 0.48371677
0.65907140 0.25412965 0.32275599
0.69514076 0.32005968 0.56010813
0.15183081 0.54153768 0.66713583
0.35534993 0.57009889 0.80284480
0.35094751 0.82356384 0.42821959
0.48365516 0.68177550 0.32353031
0.60401104 0.68433141 0.53423165
0.30880319 0.78154088 0.47354070
position of ions in cartesian coordinates (Angst):
4.70222070 2.22048120 4.90815510
5.58839140 4.64878100 4.03946990
3.26062500 3.52813660 6.79073880
3.70078760 5.84161310 5.46233790
3.30859630 2.22550640 5.78083480
6.00081790 3.12493460 4.45525680
2.98353220 5.14959170 6.76727550
5.03698610 6.10955930 4.52472810
3.27138790 1.00510850 6.62094480
2.15941810 2.30109150 4.83716770
6.59071400 2.54129650 3.22755990
6.95140760 3.20059680 5.60108130
1.51830810 5.41537680 6.67135830
3.55349930 5.70098890 8.02844800
3.50947510 8.23563840 4.28219590
4.83655160 6.81775500 3.23530310
6.04011040 6.84331410 5.34231650
3.08803190 7.81540880 4.73540700
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3771797E+03 (-0.1428059E+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 = 1111.11184280
-Hartree energ DENC = -2901.17101499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34005680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00291955
eigenvalues EBANDS = -265.82309241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.17969063 eV
energy without entropy = 377.18261018 energy(sigma->0) = 377.18066382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3737820E+03 (-0.3618399E+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 = 1111.11184280
-Hartree energ DENC = -2901.17101499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34005680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00605019
eigenvalues EBANDS = -639.61410313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.39764966 eV
energy without entropy = 3.39159947 energy(sigma->0) = 3.39563293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9973362E+02 (-0.9939994E+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 = 1111.11184280
-Hartree energ DENC = -2901.17101499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34005680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01498528
eigenvalues EBANDS = -739.35665672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.33596884 eV
energy without entropy = -96.35095412 energy(sigma->0) = -96.34096394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4611998E+01 (-0.4601088E+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 = 1111.11184280
-Hartree energ DENC = -2901.17101499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34005680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01952335
eigenvalues EBANDS = -743.97319302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94796707 eV
energy without entropy = -100.96749042 energy(sigma->0) = -100.95447485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9275264E-01 (-0.9271456E-01)
number of electron 50.0000001 magnetization
augmentation part 2.7001525 magnetization
Broyden mixing:
rms(total) = 0.22725E+01 rms(broyden)= 0.22716E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -2901.17101499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34005680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01917758
eigenvalues EBANDS = -744.06559988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04071971 eV
energy without entropy = -101.05989728 energy(sigma->0) = -101.04711223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8638216E+01 (-0.3069522E+01)
number of electron 50.0000000 magnetization
augmentation part 2.1341074 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11901E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
1.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3003.15989746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12486375
PAW double counting = 3160.29048395 -3098.68173666
entropy T*S EENTRO = 0.01960419
eigenvalues EBANDS = -638.74281507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.40250329 eV
energy without entropy = -92.42210748 energy(sigma->0) = -92.40903802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8710854E+00 (-0.1675851E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0463220 magnetization
Broyden mixing:
rms(total) = 0.48115E+00 rms(broyden)= 0.48108E+00
rms(prec ) = 0.58585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
1.1141 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3030.05519863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30067988
PAW double counting = 4887.89597616 -4826.41801061
entropy T*S EENTRO = 0.01696071
eigenvalues EBANDS = -613.01881935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53141785 eV
energy without entropy = -91.54837856 energy(sigma->0) = -91.53707142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3816054E+00 (-0.5606448E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0657091 magnetization
Broyden mixing:
rms(total) = 0.16297E+00 rms(broyden)= 0.16296E+00
rms(prec ) = 0.22297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1856 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3045.88913813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59393007
PAW double counting = 5655.98164004 -5594.51464933
entropy T*S EENTRO = 0.01514077
eigenvalues EBANDS = -598.08372980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14981240 eV
energy without entropy = -91.16495318 energy(sigma->0) = -91.15485933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8395635E-01 (-0.1320144E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0677038 magnetization
Broyden mixing:
rms(total) = 0.42659E-01 rms(broyden)= 0.42639E-01
rms(prec ) = 0.86481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
2.4615 1.0957 1.0957 1.7061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3061.82687682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59026664
PAW double counting = 5956.70041327 -5895.28765664
entropy T*S EENTRO = 0.01490419
eigenvalues EBANDS = -583.00390069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06585606 eV
energy without entropy = -91.08076025 energy(sigma->0) = -91.07082412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9330230E-02 (-0.4703007E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0571368 magnetization
Broyden mixing:
rms(total) = 0.30715E-01 rms(broyden)= 0.30703E-01
rms(prec ) = 0.53446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
2.4555 2.4555 0.9325 1.1409 1.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3072.13047578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99566494
PAW double counting = 5972.37629221 -5910.97806312
entropy T*S EENTRO = 0.01495632
eigenvalues EBANDS = -573.08189440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05652583 eV
energy without entropy = -91.07148215 energy(sigma->0) = -91.06151127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4488542E-02 (-0.1171742E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0636712 magnetization
Broyden mixing:
rms(total) = 0.13326E-01 rms(broyden)= 0.13319E-01
rms(prec ) = 0.29412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
2.8009 2.1531 1.7389 0.9338 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3073.27553960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90079335
PAW double counting = 5888.09961933 -5826.65560256
entropy T*S EENTRO = 0.01485141
eigenvalues EBANDS = -571.89213030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06101437 eV
energy without entropy = -91.07586578 energy(sigma->0) = -91.06596484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3358116E-02 (-0.3810177E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0661788 magnetization
Broyden mixing:
rms(total) = 0.14886E-01 rms(broyden)= 0.14884E-01
rms(prec ) = 0.22770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
3.4656 2.6694 1.8104 1.0230 1.0230 1.1355 1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3076.05272639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97913996
PAW double counting = 5899.40983269 -5837.95724625
entropy T*S EENTRO = 0.01481644
eigenvalues EBANDS = -569.20518292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06437248 eV
energy without entropy = -91.07918893 energy(sigma->0) = -91.06931130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3627711E-02 (-0.2674980E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0617858 magnetization
Broyden mixing:
rms(total) = 0.55517E-02 rms(broyden)= 0.55447E-02
rms(prec ) = 0.99970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8008
4.2695 2.5582 2.2062 1.1317 1.1317 1.0127 1.0127 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3077.74052091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00467759
PAW double counting = 5904.62817984 -5843.18103228
entropy T*S EENTRO = 0.01482054
eigenvalues EBANDS = -567.54111897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06800020 eV
energy without entropy = -91.08282074 energy(sigma->0) = -91.07294038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2578674E-02 (-0.6657426E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0609755 magnetization
Broyden mixing:
rms(total) = 0.59832E-02 rms(broyden)= 0.59821E-02
rms(prec ) = 0.83439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8826
5.2407 2.5935 2.4641 1.5032 1.0913 1.0913 0.9118 1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3078.57986740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02883319
PAW double counting = 5916.20452629 -5854.75916718
entropy T*S EENTRO = 0.01480883
eigenvalues EBANDS = -566.72670659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07057887 eV
energy without entropy = -91.08538770 energy(sigma->0) = -91.07551515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2557060E-02 (-0.2991944E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0613849 magnetization
Broyden mixing:
rms(total) = 0.36322E-02 rms(broyden)= 0.36319E-02
rms(prec ) = 0.49835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9885
6.3245 2.7914 2.4822 2.0358 1.1094 1.1094 0.9512 0.9512 1.0649 1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3078.76838636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02597271
PAW double counting = 5913.38253484 -5851.93816778
entropy T*S EENTRO = 0.01481076
eigenvalues EBANDS = -566.53689409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07313593 eV
energy without entropy = -91.08794669 energy(sigma->0) = -91.07807285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1086521E-02 (-0.4435905E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0632593 magnetization
Broyden mixing:
rms(total) = 0.30368E-02 rms(broyden)= 0.30344E-02
rms(prec ) = 0.39185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0210
6.6685 3.2220 2.6144 1.9973 1.1198 1.1198 1.3537 1.1540 1.1540 0.9138
0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3078.53189313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00651384
PAW double counting = 5904.81524890 -5843.36727760
entropy T*S EENTRO = 0.01479793
eigenvalues EBANDS = -566.75860637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07422245 eV
energy without entropy = -91.08902038 energy(sigma->0) = -91.07915509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5101266E-03 (-0.1231837E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0625882 magnetization
Broyden mixing:
rms(total) = 0.11042E-02 rms(broyden)= 0.11030E-02
rms(prec ) = 0.14162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0242
7.1534 3.5321 2.6220 2.1890 1.7446 1.1084 1.1084 1.1108 1.1108 0.9094
0.9094 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3078.60271061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01048321
PAW double counting = 5908.32601407 -5846.87928210
entropy T*S EENTRO = 0.01478793
eigenvalues EBANDS = -566.69101907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07473258 eV
energy without entropy = -91.08952051 energy(sigma->0) = -91.07966189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1633957E-03 (-0.2832788E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0624719 magnetization
Broyden mixing:
rms(total) = 0.75800E-03 rms(broyden)= 0.75781E-03
rms(prec ) = 0.98439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0394
7.3981 3.9919 2.4952 2.4321 1.9153 1.0805 1.0805 1.1381 1.1381 1.0016
1.0016 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3078.57091465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00914637
PAW double counting = 5908.68708690 -5847.24011995
entropy T*S EENTRO = 0.01479006
eigenvalues EBANDS = -566.72187870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07489597 eV
energy without entropy = -91.08968603 energy(sigma->0) = -91.07982599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.8100735E-04 (-0.1263652E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0623353 magnetization
Broyden mixing:
rms(total) = 0.26793E-03 rms(broyden)= 0.26747E-03
rms(prec ) = 0.39260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0649
7.6824 4.3985 2.6584 2.6584 1.7053 1.7053 1.1251 1.1251 1.1497 1.1497
0.8972 0.8972 0.9030 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3078.56616174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00936744
PAW double counting = 5909.06949272 -5847.62281214
entropy T*S EENTRO = 0.01479873
eigenvalues EBANDS = -566.72665598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07497698 eV
energy without entropy = -91.08977571 energy(sigma->0) = -91.07990989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.4526844E-04 (-0.8796120E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0623998 magnetization
Broyden mixing:
rms(total) = 0.34996E-03 rms(broyden)= 0.34983E-03
rms(prec ) = 0.44091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0244
7.8051 4.6564 2.6428 2.6428 1.8592 1.8592 1.0756 1.0756 1.1285 1.1285
0.9266 0.9266 0.9591 0.9591 0.7215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3078.54572502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00824297
PAW double counting = 5908.84982959 -5847.40300206
entropy T*S EENTRO = 0.01479851
eigenvalues EBANDS = -566.74616023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07502225 eV
energy without entropy = -91.08982076 energy(sigma->0) = -91.07995509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8301208E-05 (-0.1260131E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0623998 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.11184280
-Hartree energ DENC = -3078.54864783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00839751
PAW double counting = 5909.00122865 -5847.55438995
entropy T*S EENTRO = 0.01479564
eigenvalues EBANDS = -566.74340856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07503055 eV
energy without entropy = -91.08982619 energy(sigma->0) = -91.07996243
--------------------------------------------------------------------------------------------------------
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 -79.6890 2 -79.6420 3 -79.7125 4 -79.7662 5 -93.1467
6 -93.0681 7 -93.1809 8 -93.1767 9 -39.7354 10 -39.6756
11 -39.6435 12 -39.6049 13 -39.6839 14 -39.6754 15 -40.4603
16 -39.6978 17 -39.6948 18 -40.5415
E-fermi : -5.7173 XC(G=0): -2.5752 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3349 2.00000
2 -23.8116 2.00000
3 -23.7778 2.00000
4 -23.2352 2.00000
5 -14.2975 2.00000
6 -13.0946 2.00000
7 -13.0073 2.00000
8 -11.0614 2.00000
9 -10.4522 2.00000
10 -9.8734 2.00000
11 -9.5961 2.00000
12 -9.2783 2.00000
13 -9.1336 2.00000
14 -8.9227 2.00000
15 -8.6008 2.00000
16 -8.4887 2.00000
17 -8.0530 2.00000
18 -7.6387 2.00000
19 -7.5982 2.00000
20 -7.1455 2.00000
21 -6.9544 2.00000
22 -6.7422 2.00000
23 -6.2135 2.00252
24 -6.1645 2.00694
25 -5.8808 1.98880
26 0.1680 0.00000
27 0.3350 0.00000
28 0.4521 0.00000
29 0.6070 0.00000
30 0.8153 0.00000
31 1.3283 0.00000
32 1.4490 0.00000
33 1.4849 0.00000
34 1.5841 0.00000
35 1.7343 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3353 2.00000
2 -23.8121 2.00000
3 -23.7782 2.00000
4 -23.2358 2.00000
5 -14.2977 2.00000
6 -13.0950 2.00000
7 -13.0075 2.00000
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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
13.680 -16.762 -0.043 -0.020 0.005 0.054 0.025 -0.006
-16.762 20.567 0.054 0.025 -0.006 -0.069 -0.032 0.008
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-0.020 0.025 0.013 -10.252 0.062 -0.017 12.664 -0.083
0.005 -0.006 -0.039 0.062 -10.344 0.052 -0.083 12.788
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total augmentation occupancy for first ion, spin component: 1
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0.149 0.139 2.267 -0.029 0.077 0.282 -0.018 0.054
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-0.007 -0.003 0.054 -0.084 0.410 0.015 -0.024 0.076
------------------------ 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 78.41174 1251.00418 -218.30619 -53.36456 -70.80546 -736.24188
Hartree 793.67516 1693.45193 591.43639 -48.50984 -47.10168 -478.14024
E(xc) -204.69823 -204.10571 -204.97374 -0.03790 -0.12136 -0.66829
Local -1450.80750 -3503.23963 -961.54019 103.92768 114.12237 1189.53149
n-local 13.78809 14.62870 15.96236 0.47077 0.08960 0.46204
augment 7.74462 6.92469 7.82734 -0.12424 0.09753 0.78357
Kinetic 751.78073 733.36492 758.46398 -3.98681 3.85162 24.76643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5723482 -0.4378748 -3.5969871 -1.6249084 0.1326052 0.4931365
in kB -4.1213579 -0.7015530 -5.7630112 -2.6033914 0.2124571 0.7900921
external PRESSURE = -3.5286407 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.193E+03 0.649E+02 0.399E+02 -.210E+03 -.731E+02 -.198E+01 0.175E+02 0.815E+01 0.617E-05 -.270E-03 0.238E-03
-.123E+03 -.414E+02 0.165E+03 0.126E+03 0.428E+02 -.184E+03 -.257E+01 -.149E+01 0.188E+02 0.322E-03 0.120E-03 -.350E-03
0.724E+02 0.665E+02 -.195E+03 -.678E+02 -.730E+02 0.215E+03 -.460E+01 0.643E+01 -.201E+02 0.738E-04 -.323E-03 0.105E-02
0.915E+02 -.145E+03 0.559E+01 -.103E+03 0.153E+03 -.128E+02 0.114E+02 -.781E+01 0.700E+01 0.171E-03 0.170E-03 0.481E-03
0.118E+03 0.142E+03 -.110E+02 -.121E+03 -.144E+03 0.107E+02 0.270E+01 0.204E+01 0.235E+00 -.544E-03 0.624E-03 0.117E-02
-.168E+03 0.799E+02 0.385E+02 0.172E+03 -.799E+02 -.387E+02 -.340E+01 -.972E-01 0.238E+00 0.508E-03 0.198E-03 -.153E-03
0.108E+03 -.869E+02 -.136E+03 -.110E+03 0.883E+02 0.138E+03 0.171E+01 -.134E+01 -.250E+01 -.229E-03 -.137E-02 0.104E-02
-.732E+02 -.159E+03 0.574E+02 0.768E+02 0.160E+03 -.589E+02 -.345E+01 -.199E+01 0.154E+01 0.761E-03 0.338E-03 -.482E-03
0.111E+02 0.422E+02 -.279E+02 -.112E+02 -.449E+02 0.297E+02 0.782E-01 0.266E+01 -.184E+01 -.570E-04 -.532E-04 0.883E-04
0.459E+02 0.144E+02 0.277E+02 -.483E+02 -.142E+02 -.297E+02 0.244E+01 -.158E+00 0.201E+01 -.891E-04 -.726E-05 0.430E-04
-.310E+02 0.238E+02 0.404E+02 0.323E+02 -.252E+02 -.430E+02 -.128E+01 0.123E+01 0.270E+01 0.870E-04 -.612E-04 -.114E-03
-.458E+02 0.732E+01 -.295E+02 0.478E+02 -.724E+01 0.319E+02 -.200E+01 -.173E+00 -.241E+01 0.985E-04 0.209E-04 0.903E-04
0.512E+02 -.152E+02 -.105E+02 -.542E+02 0.158E+02 0.103E+02 0.310E+01 -.562E+00 0.192E+00 -.101E-03 -.464E-04 0.126E-03
-.612E+01 -.233E+02 -.491E+02 0.733E+01 0.244E+02 0.517E+02 -.121E+01 -.116E+01 -.270E+01 0.435E-05 -.109E-04 0.122E-03
-.298E+00 -.302E+02 0.232E+02 0.301E+01 0.334E+02 -.265E+02 -.283E+01 -.289E+01 0.312E+01 0.525E-04 0.108E-03 0.287E-05
-.164E+01 -.308E+02 0.448E+02 0.100E+01 0.323E+02 -.475E+02 0.348E+00 -.150E+01 0.283E+01 0.534E-04 0.102E-03 -.105E-03
-.390E+02 -.337E+02 -.185E+02 0.412E+02 0.353E+02 0.203E+02 -.214E+01 -.158E+01 -.172E+01 0.472E-04 0.786E-04 0.225E-04
0.294E+02 -.159E+02 -.263E+01 -.325E+02 0.133E+02 0.578E+01 0.295E+01 0.290E+01 -.311E+01 0.290E-05 0.148E-03 0.292E-04
-----------------------------------------------------------------------------------------------
0.721E+00 -.120E+02 -.125E+02 0.711E-14 -.764E-13 0.355E-14 -.721E+00 0.120E+02 0.125E+02 0.117E-02 -.235E-03 0.330E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70222 2.22048 4.90816 0.024977 0.035752 -0.047960
5.58839 4.64878 4.03947 0.100439 -0.028026 -0.016394
3.26062 3.52814 6.79074 -0.013297 -0.043112 -0.019945
3.70079 5.84161 5.46234 0.096554 0.040583 -0.177822
3.30860 2.22551 5.78083 0.039069 0.076413 -0.010911
6.00082 3.12493 4.45526 0.107155 -0.154264 0.030100
2.98353 5.14959 6.76728 -0.041038 0.050220 0.090928
5.03699 6.10956 4.52473 0.056558 -0.185068 0.049813
3.27139 1.00511 6.62094 0.004826 -0.041633 0.007765
2.15942 2.30109 4.83717 -0.015678 -0.041159 -0.021154
6.59071 2.54130 3.22756 0.030640 -0.190505 0.056301
6.95141 3.20060 5.60108 0.044958 -0.092920 -0.010652
1.51831 5.41538 6.67136 0.081673 -0.016723 -0.038831
3.55350 5.70099 8.02845 0.008814 0.004214 -0.065338
3.50948 8.23564 4.28220 -0.111641 0.354342 -0.084252
4.83655 6.81776 3.23530 -0.295740 0.023256 0.138968
6.04011 6.84331 5.34232 0.032466 -0.023216 0.079969
3.08803 7.81541 4.73541 -0.150735 0.231847 0.039415
-----------------------------------------------------------------------------------
total drift: 0.001453 -0.000928 0.002553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0750305500 eV
energy without entropy= -91.0898261906 energy(sigma->0) = -91.07996243
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.213
2 1.237 2.983 0.005 4.225
3 1.238 2.968 0.005 4.211
4 1.233 2.978 0.005 4.216
5 0.673 0.956 0.303 1.933
6 0.673 0.961 0.311 1.945
7 0.672 0.954 0.306 1.932
8 0.673 0.954 0.305 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.488
User time (sec): 152.728
System time (sec): 0.760
Elapsed time (sec): 153.650
Maximum memory used (kb): 887800.
Average memory used (kb): N/A
Minor page faults: 126143
Major page faults: 0
Voluntary context switches: 2035