iterations/neb0_image05_iter99_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 01:05:46
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 0.471 0.226 0.490- 5 1.63 6 1.66
2 0.532 0.482 0.420- 6 1.63 8 1.70
3 0.326 0.357 0.674- 7 1.62 5 1.66
4 0.340 0.595 0.543- 18 1.00 7 1.69 8 2.06
5 0.332 0.223 0.575- 10 1.48 9 1.48 1 1.63 3 1.66
6 0.591 0.333 0.447- 11 1.49 12 1.49 2 1.63 1 1.66
7 0.288 0.514 0.681- 14 1.48 13 1.48 3 1.62 4 1.69
8 0.502 0.649 0.428- 16 1.48 17 1.49 15 1.58 2 1.70 4 2.06
9 0.327 0.102 0.660- 5 1.48
10 0.215 0.230 0.484- 5 1.48
11 0.649 0.279 0.321- 6 1.49
12 0.690 0.330 0.559- 6 1.49
13 0.142 0.539 0.675- 7 1.48
14 0.358 0.575 0.797- 7 1.48
15 0.406 0.775 0.435- 8 1.58
16 0.529 0.675 0.285- 8 1.48
17 0.601 0.697 0.529- 8 1.49
18 0.313 0.690 0.529- 4 1.00
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)
0.470902710 0.226133810 0.490189970
0.531554330 0.481925940 0.420353080
0.326096900 0.356642990 0.673729990
0.339565790 0.595115920 0.542586030
0.331733170 0.223369950 0.575015550
0.590769960 0.332609770 0.446956800
0.287578660 0.514181970 0.681103750
0.502081820 0.649435540 0.428020590
0.326855990 0.101660970 0.659809410
0.214883950 0.230297870 0.483795420
0.649481890 0.279240910 0.321214860
0.690115200 0.330421230 0.558536980
0.141582140 0.539478170 0.675150470
0.357990820 0.574865650 0.796589160
0.406062760 0.775056140 0.435140090
0.529236940 0.674956490 0.284749480
0.600787130 0.697036180 0.529076480
0.312805930 0.690088420 0.529039870
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)
0.47090271 0.22613381 0.49018997
0.53155433 0.48192594 0.42035308
0.32609690 0.35664299 0.67372999
0.33956579 0.59511592 0.54258603
0.33173317 0.22336995 0.57501555
0.59076996 0.33260977 0.44695680
0.28757866 0.51418197 0.68110375
0.50208182 0.64943554 0.42802059
0.32685599 0.10166097 0.65980941
0.21488395 0.23029787 0.48379542
0.64948189 0.27924091 0.32121486
0.69011520 0.33042123 0.55853698
0.14158214 0.53947817 0.67515047
0.35799082 0.57486565 0.79658916
0.40606276 0.77505614 0.43514009
0.52923694 0.67495649 0.28474948
0.60078713 0.69703618 0.52907648
0.31280593 0.69008842 0.52903987
position of ions in cartesian coordinates (Angst):
4.70902710 2.26133810 4.90189970
5.31554330 4.81925940 4.20353080
3.26096900 3.56642990 6.73729990
3.39565790 5.95115920 5.42586030
3.31733170 2.23369950 5.75015550
5.90769960 3.32609770 4.46956800
2.87578660 5.14181970 6.81103750
5.02081820 6.49435540 4.28020590
3.26855990 1.01660970 6.59809410
2.14883950 2.30297870 4.83795420
6.49481890 2.79240910 3.21214860
6.90115200 3.30421230 5.58536980
1.41582140 5.39478170 6.75150470
3.57990820 5.74865650 7.96589160
4.06062760 7.75056140 4.35140090
5.29236940 6.74956490 2.84749480
6.00787130 6.97036180 5.29076480
3.12805930 6.90088420 5.29039870
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3735731E+03 (-0.1430827E+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 = 1135.41130405
-Hartree energ DENC = -2927.55772767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62607923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00201041
eigenvalues EBANDS = -267.62933895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.57312424 eV
energy without entropy = 373.57513465 energy(sigma->0) = 373.57379437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3704234E+03 (-0.3581132E+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 = 1135.41130405
-Hartree energ DENC = -2927.55772767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62607923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00577736
eigenvalues EBANDS = -638.06053922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.14971174 eV
energy without entropy = 3.14393438 energy(sigma->0) = 3.14778595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.9740277E+02 (-0.9705611E+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 = 1135.41130405
-Hartree energ DENC = -2927.55772767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62607923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01176452
eigenvalues EBANDS = -735.46930011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.25306199 eV
energy without entropy = -94.26482651 energy(sigma->0) = -94.25698349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4558019E+01 (-0.4546758E+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 = 1135.41130405
-Hartree energ DENC = -2927.55772767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62607923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159768
eigenvalues EBANDS = -740.02715266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.81108138 eV
energy without entropy = -98.82267906 energy(sigma->0) = -98.81494727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9862808E-01 (-0.9857516E-01)
number of electron 50.0000071 magnetization
augmentation part 2.6600338 magnetization
Broyden mixing:
rms(total) = 0.21905E+01 rms(broyden)= 0.21895E+01
rms(prec ) = 0.26935E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -2927.55772767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62607923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159735
eigenvalues EBANDS = -740.12578041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.90970946 eV
energy without entropy = -98.92130681 energy(sigma->0) = -98.91357525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8355971E+01 (-0.2861658E+01)
number of electron 50.0000064 magnetization
augmentation part 2.1144299 magnetization
Broyden mixing:
rms(total) = 0.11219E+01 rms(broyden)= 0.11215E+01
rms(prec ) = 0.12635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
1.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3026.31796608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12671416
PAW double counting = 3067.75153596 -3006.08745575
entropy T*S EENTRO = 0.01626500
eigenvalues EBANDS = -638.08928718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55373866 eV
energy without entropy = -90.57000365 energy(sigma->0) = -90.55916032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8893233E+00 (-0.1814780E+00)
number of electron 50.0000063 magnetization
augmentation part 2.0274018 magnetization
Broyden mixing:
rms(total) = 0.46931E+00 rms(broyden)= 0.46924E+00
rms(prec ) = 0.57878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.1342 1.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3052.62046658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23418425
PAW double counting = 4627.33113315 -4565.78047850
entropy T*S EENTRO = 0.01385835
eigenvalues EBANDS = -612.88910127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66441536 eV
energy without entropy = -89.67827371 energy(sigma->0) = -89.66903481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3945279E+00 (-0.6327771E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0479385 magnetization
Broyden mixing:
rms(total) = 0.15435E+00 rms(broyden)= 0.15434E+00
rms(prec ) = 0.21865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
2.1441 1.1084 1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3067.52137591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46571118
PAW double counting = 5325.14824126 -5263.59354372
entropy T*S EENTRO = 0.01200310
eigenvalues EBANDS = -598.82737863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26988749 eV
energy without entropy = -89.28189058 energy(sigma->0) = -89.27388852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8241256E-01 (-0.1236158E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0529356 magnetization
Broyden mixing:
rms(total) = 0.44890E-01 rms(broyden)= 0.44868E-01
rms(prec ) = 0.93960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
2.3685 1.1729 1.1729 1.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3082.38748587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38058106
PAW double counting = 5574.54664429 -5513.03502460
entropy T*S EENTRO = 0.01208701
eigenvalues EBANDS = -584.75073206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18747493 eV
energy without entropy = -89.19956194 energy(sigma->0) = -89.19150393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1216016E-01 (-0.5351569E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0403463 magnetization
Broyden mixing:
rms(total) = 0.35238E-01 rms(broyden)= 0.35223E-01
rms(prec ) = 0.62623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
2.3186 2.3186 0.9087 1.1364 1.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3091.55907616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77007487
PAW double counting = 5631.95934014 -5570.46848871
entropy T*S EENTRO = 0.01248463
eigenvalues EBANDS = -575.93610478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17531476 eV
energy without entropy = -89.18779939 energy(sigma->0) = -89.17947631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1512395E-02 (-0.1281556E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0465978 magnetization
Broyden mixing:
rms(total) = 0.12315E-01 rms(broyden)= 0.12308E-01
rms(prec ) = 0.34206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
2.6939 2.2781 0.9885 1.0405 1.1389 1.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3093.09251213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70417671
PAW double counting = 5566.31373175 -5504.78058411
entropy T*S EENTRO = 0.01240751
eigenvalues EBANDS = -574.38050214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17682716 eV
energy without entropy = -89.18923467 energy(sigma->0) = -89.18096300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1599366E-02 (-0.3452826E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0470987 magnetization
Broyden mixing:
rms(total) = 0.12888E-01 rms(broyden)= 0.12887E-01
rms(prec ) = 0.25147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6034
2.7448 2.7448 0.9320 1.2785 1.2785 1.1226 1.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3095.77403578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78564344
PAW double counting = 5570.83162029 -5509.29281235
entropy T*S EENTRO = 0.01246231
eigenvalues EBANDS = -571.78775967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17842652 eV
energy without entropy = -89.19088883 energy(sigma->0) = -89.18258063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.6012020E-02 (-0.3546582E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0449800 magnetization
Broyden mixing:
rms(total) = 0.78562E-02 rms(broyden)= 0.78519E-02
rms(prec ) = 0.13727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7057
3.8279 2.3409 2.3409 0.9263 1.1210 1.1210 0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3097.69461352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80333701
PAW double counting = 5565.42976547 -5503.88607556
entropy T*S EENTRO = 0.01260937
eigenvalues EBANDS = -569.89591656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18443854 eV
energy without entropy = -89.19704792 energy(sigma->0) = -89.18864167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2492451E-02 (-0.8779992E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0444670 magnetization
Broyden mixing:
rms(total) = 0.59092E-02 rms(broyden)= 0.59084E-02
rms(prec ) = 0.94507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7886
4.7140 2.4950 2.4182 1.2051 1.2051 0.9057 1.0413 1.0567 1.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3098.71047031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83308900
PAW double counting = 5572.61954840 -5511.07588267
entropy T*S EENTRO = 0.01258600
eigenvalues EBANDS = -568.91225666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18693099 eV
energy without entropy = -89.19951699 energy(sigma->0) = -89.19112633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3068828E-02 (-0.1241685E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0447973 magnetization
Broyden mixing:
rms(total) = 0.40099E-02 rms(broyden)= 0.40062E-02
rms(prec ) = 0.59858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7937
5.5019 2.6450 2.1659 1.4682 1.0475 1.0475 1.1466 1.1466 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3098.93464605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82533945
PAW double counting = 5567.30933090 -5505.76630334
entropy T*S EENTRO = 0.01254207
eigenvalues EBANDS = -568.68271809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18999982 eV
energy without entropy = -89.20254190 energy(sigma->0) = -89.19418051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9795143E-03 (-0.1486410E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0451719 magnetization
Broyden mixing:
rms(total) = 0.26626E-02 rms(broyden)= 0.26622E-02
rms(prec ) = 0.40547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8937
6.1211 2.8132 2.3992 1.9621 1.0777 1.0777 0.9254 1.0771 1.0771 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3098.85045119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81576787
PAW double counting = 5566.32088789 -5504.77676157
entropy T*S EENTRO = 0.01255579
eigenvalues EBANDS = -568.75943337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19097934 eV
energy without entropy = -89.20353512 energy(sigma->0) = -89.19516460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1210435E-02 (-0.2570569E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0453718 magnetization
Broyden mixing:
rms(total) = 0.11943E-02 rms(broyden)= 0.11920E-02
rms(prec ) = 0.18975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9198
6.5680 3.1556 2.2897 2.2897 1.5037 1.0458 1.0458 1.1207 1.1207 0.9962
0.9962 0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3098.89384704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81327678
PAW double counting = 5568.57692119 -5507.03306423
entropy T*S EENTRO = 0.01257225
eigenvalues EBANDS = -568.71450397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19218977 eV
energy without entropy = -89.20476202 energy(sigma->0) = -89.19638052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4095371E-03 (-0.3728696E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0452256 magnetization
Broyden mixing:
rms(total) = 0.81287E-03 rms(broyden)= 0.81266E-03
rms(prec ) = 0.11811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.1677 3.6185 2.5908 2.1864 1.0676 1.0676 1.3997 1.1151 1.1151 1.1423
1.1423 0.9216 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3098.88147334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81261532
PAW double counting = 5569.31096672 -5507.76762435
entropy T*S EENTRO = 0.01256929
eigenvalues EBANDS = -568.72610819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19259931 eV
energy without entropy = -89.20516859 energy(sigma->0) = -89.19678907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1624735E-03 (-0.1999205E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0451708 magnetization
Broyden mixing:
rms(total) = 0.35908E-03 rms(broyden)= 0.35864E-03
rms(prec ) = 0.54742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9875
7.2368 3.9362 2.5688 2.0180 1.8580 1.8580 1.0615 1.0615 1.1335 1.1335
0.9373 0.9455 1.0381 1.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3098.88933472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81290241
PAW double counting = 5569.61198093 -5508.06859471
entropy T*S EENTRO = 0.01256274
eigenvalues EBANDS = -568.71873367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19276178 eV
energy without entropy = -89.20532452 energy(sigma->0) = -89.19694936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.1043383E-03 (-0.1606123E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0451953 magnetization
Broyden mixing:
rms(total) = 0.50875E-03 rms(broyden)= 0.50854E-03
rms(prec ) = 0.65961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0134
7.6045 4.5794 2.7281 2.5374 2.0339 1.0619 1.0619 1.4791 1.0643 1.0643
1.0780 1.0780 0.9013 0.9647 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3098.87398693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81246738
PAW double counting = 5569.11910987 -5507.57560273
entropy T*S EENTRO = 0.01255772
eigenvalues EBANDS = -568.73386667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19286612 eV
energy without entropy = -89.20542384 energy(sigma->0) = -89.19705203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1972983E-04 (-0.2852109E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0451639 magnetization
Broyden mixing:
rms(total) = 0.36366E-03 rms(broyden)= 0.36364E-03
rms(prec ) = 0.46619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9804
7.6940 4.6844 2.8236 2.5447 1.9612 1.4644 1.1625 1.1625 1.0715 1.0715
1.1236 1.1236 0.9135 0.9135 0.9856 0.9856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3098.87532981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81260645
PAW double counting = 5569.20902680 -5507.66558353
entropy T*S EENTRO = 0.01256074
eigenvalues EBANDS = -568.73262174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19288585 eV
energy without entropy = -89.20544659 energy(sigma->0) = -89.19707276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6581211E-05 (-0.4238853E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0451639 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.41130405
-Hartree energ DENC = -3098.87889358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81273806
PAW double counting = 5569.24223315 -5507.69886974
entropy T*S EENTRO = 0.01256456
eigenvalues EBANDS = -568.72912013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19289243 eV
energy without entropy = -89.20545699 energy(sigma->0) = -89.19708062
--------------------------------------------------------------------------------------------------------
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 -79.5143 2 -78.9796 3 -80.1112 4 -80.9754 5 -93.2280
6 -92.7912 7 -93.7084 8 -92.7382 9 -39.8434 10 -39.7477
11 -39.3196 12 -39.3358 13 -40.2129 14 -40.2014 15 -38.7423
16 -38.9369 17 -39.2145 18 -44.4730
E-fermi : -5.0786 XC(G=0): -2.5875 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3918 2.00000
2 -24.2777 2.00000
3 -23.5920 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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-16.724 20.518 0.058 0.029 -0.019 -0.074 -0.036 0.025
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0.015 -0.019 -0.043 0.060 -10.301 0.057 -0.080 12.728
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-0.019 0.025 0.057 -0.080 12.728 -0.077 0.107 -15.646
total augmentation occupancy for first ion, spin component: 1
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0.161 0.150 2.282 -0.032 0.080 0.294 -0.021 0.059
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-0.021 -0.010 0.059 -0.081 0.400 0.017 -0.022 0.073
------------------------ 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 29.85755 1358.20894 -252.65734 -92.70111 -127.27930 -688.11471
Hartree 787.67355 1723.40122 587.79331 -53.10609 -79.65700 -477.02936
E(xc) -204.36838 -203.33562 -204.64660 -0.02087 -0.24093 -0.65848
Local -1403.87137 -3623.68202 -931.24198 140.20860 200.98015 1148.32068
n-local 13.39145 15.54907 15.41519 -2.73654 0.54894 2.48459
augment 8.07658 5.76225 8.23979 0.77994 0.22705 0.38048
Kinetic 760.11346 711.89685 768.17501 8.39564 5.44892 13.04343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5941012 -4.6662578 -1.3895678 0.8195666 0.0278251 -1.5733683
in kB -2.5540328 -7.4761724 -2.2263340 1.3130910 0.0445807 -2.5208150
external PRESSURE = -4.0855131 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
-----------------------------------------------------------------------------------------------
-.550E+02 0.199E+03 0.692E+02 0.612E+02 -.218E+03 -.784E+02 -.624E+01 0.188E+02 0.913E+01 0.227E-03 -.131E-02 -.736E-03
-.984E+02 -.376E+02 0.131E+03 0.930E+02 0.403E+02 -.139E+03 0.532E+01 -.275E+01 0.831E+01 -.439E-03 0.616E-03 -.925E-03
0.629E+02 0.708E+02 -.191E+03 -.555E+02 -.790E+02 0.208E+03 -.742E+01 0.824E+01 -.171E+02 0.295E-04 -.268E-03 0.358E-03
0.980E+02 -.105E+03 0.188E+02 -.880E+02 0.861E+02 -.341E+02 -.101E+02 0.192E+02 0.151E+02 -.340E-04 -.157E-03 -.685E-03
0.117E+03 0.147E+03 -.138E+02 -.119E+03 -.150E+03 0.123E+02 0.195E+01 0.243E+01 0.141E+01 0.445E-03 -.200E-03 -.460E-03
-.173E+03 0.640E+02 0.459E+02 0.177E+03 -.641E+02 -.465E+02 -.364E+01 0.261E+00 0.444E+00 -.683E-03 0.388E-03 -.360E-03
0.102E+03 -.778E+02 -.145E+03 -.104E+03 0.791E+02 0.148E+03 0.210E+01 -.133E+01 -.279E+01 -.157E-05 0.201E-03 -.123E-03
-.520E+02 -.146E+03 0.639E+02 0.603E+02 0.153E+03 -.678E+02 -.795E+01 -.760E+01 0.389E+01 0.812E-04 -.743E-03 -.264E-03
0.110E+02 0.421E+02 -.275E+02 -.110E+02 -.447E+02 0.294E+02 0.977E-01 0.265E+01 -.182E+01 -.570E-06 -.135E-03 0.185E-07
0.460E+02 0.158E+02 0.274E+02 -.486E+02 -.157E+02 -.294E+02 0.250E+01 -.141E+00 0.197E+01 -.831E-04 -.317E-04 -.116E-03
-.313E+02 0.206E+02 0.416E+02 0.326E+02 -.218E+02 -.443E+02 -.124E+01 0.113E+01 0.269E+01 0.625E-04 -.102E-03 -.150E-03
-.466E+02 0.754E+01 -.276E+02 0.487E+02 -.749E+01 0.299E+02 -.206E+01 0.718E-01 -.232E+01 0.118E-03 -.273E-04 0.489E-04
0.521E+02 -.130E+02 -.133E+02 -.554E+02 0.134E+02 0.134E+02 0.318E+01 -.550E+00 0.179E+00 -.134E-03 0.225E-04 0.164E-04
-.100E+02 -.237E+02 -.487E+02 0.115E+02 0.250E+02 0.514E+02 -.158E+01 -.132E+01 -.253E+01 0.501E-04 0.944E-04 0.133E-03
0.987E+01 -.442E+02 0.156E+02 -.110E+02 0.461E+02 -.158E+02 0.110E+01 -.212E+01 0.163E+00 0.107E-04 0.977E-04 -.473E-04
-.121E+02 -.226E+02 0.464E+02 0.129E+02 0.232E+02 -.497E+02 -.525E+00 -.546E+00 0.301E+01 0.646E-04 0.134E-04 -.698E-04
-.385E+02 -.295E+02 -.215E+02 0.407E+02 0.306E+02 0.235E+02 -.203E+01 -.101E+01 -.208E+01 0.121E-04 0.541E-04 -.444E-04
0.429E+02 -.961E+02 0.917E+01 -.450E+02 0.103E+03 -.103E+02 0.191E+01 -.718E+01 0.123E+01 0.239E-04 -.937E-04 -.886E-05
-----------------------------------------------------------------------------------------------
0.245E+02 -.283E+02 -.189E+02 0.000E+00 0.284E-13 -.515E-13 -.246E+02 0.283E+02 0.189E+02 -.249E-03 -.158E-02 -.343E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70903 2.26134 4.90190 0.002862 0.025830 -0.055425
5.31554 4.81926 4.20353 -0.093303 -0.018427 0.132291
3.26097 3.56643 6.73730 -0.050303 0.086134 0.029567
3.39566 5.95116 5.42586 -0.010743 0.308074 -0.192240
3.31733 2.23370 5.75016 0.020792 0.050816 -0.084096
5.90770 3.32610 4.46957 -0.101958 0.130742 -0.085710
2.87579 5.14182 6.81104 -0.113317 -0.036617 0.223662
5.02082 6.49436 4.28021 0.389526 -0.088341 -0.006852
3.26856 1.01661 6.59809 0.038163 0.030483 0.055413
2.14884 2.30298 4.83795 -0.072753 -0.032382 -0.087056
6.49482 2.79241 3.21215 0.017860 -0.000295 0.002858
6.90115 3.30421 5.58537 0.012613 0.126983 -0.040279
1.41582 5.39478 6.75150 -0.125565 -0.103187 0.266648
3.57991 5.74866 7.96589 -0.081876 -0.043084 0.107559
4.06063 7.75056 4.35140 -0.030791 -0.255303 -0.023121
5.29237 6.74956 2.84749 0.283598 0.050677 -0.297820
6.00787 6.97036 5.29076 0.107169 0.002002 -0.067804
3.12806 6.90088 5.29040 -0.191976 -0.234105 0.122404
-----------------------------------------------------------------------------------
total drift: -0.020749 -0.004002 -0.006440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1928924312 eV
energy without entropy= -89.2054569930 energy(sigma->0) = -89.19708062
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.213
2 1.233 2.970 0.004 4.207
3 1.236 2.974 0.005 4.215
4 1.249 2.958 0.009 4.216
5 0.674 0.959 0.305 1.938
6 0.669 0.951 0.308 1.928
7 0.679 0.961 0.293 1.933
8 0.660 0.900 0.225 1.785
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
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 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.141 0.006 0.000 0.148
--------------------------------------------------
tot 9.15 15.65 1.16 25.96
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.194
User time (sec): 156.866
System time (sec): 1.328
Elapsed time (sec): 158.483
Maximum memory used (kb): 888324.
Average memory used (kb): N/A
Minor page faults: 163412
Major page faults: 0
Voluntary context switches: 5524