iterations/neb0_image05_iter94_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 00:51:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.226 0.490- 5 1.63 6 1.66
2 0.532 0.482 0.420- 6 1.62 8 1.69
3 0.326 0.357 0.674- 7 1.62 5 1.67
4 0.341 0.596 0.543- 18 0.99 7 1.69 8 2.04
5 0.332 0.223 0.575- 10 1.49 9 1.49 1 1.63 3 1.67
6 0.590 0.333 0.446- 11 1.48 12 1.49 2 1.62 1 1.66
7 0.288 0.514 0.682- 14 1.48 13 1.48 3 1.62 4 1.69
8 0.501 0.649 0.428- 17 1.49 16 1.49 15 1.59 2 1.69 4 2.04
9 0.326 0.101 0.660- 5 1.49
10 0.215 0.231 0.484- 5 1.49
11 0.650 0.280 0.321- 6 1.48
12 0.689 0.331 0.558- 6 1.49
13 0.142 0.540 0.674- 7 1.48
14 0.358 0.575 0.797- 7 1.48
15 0.404 0.775 0.435- 8 1.59
16 0.531 0.675 0.285- 8 1.49
17 0.600 0.697 0.529- 8 1.49
18 0.315 0.690 0.528- 4 0.99
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)
0.471378120 0.225713840 0.489992300
0.531675350 0.482300800 0.419998360
0.326287320 0.356875380 0.674491730
0.340778990 0.595551990 0.543390750
0.332208030 0.223168690 0.575248850
0.590287100 0.333185200 0.446063800
0.287578180 0.514346050 0.681998220
0.500827960 0.648606960 0.428268450
0.326377900 0.100752170 0.660362480
0.214979250 0.230998890 0.483983900
0.649740940 0.279549850 0.321070240
0.688670210 0.330930580 0.558083140
0.142003280 0.540178670 0.673701850
0.357825970 0.574560220 0.797435500
0.404377890 0.774530860 0.435308590
0.530871920 0.674643060 0.284549880
0.599560190 0.696514840 0.528903230
0.314657500 0.690109880 0.528206710
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)
0.47137812 0.22571384 0.48999230
0.53167535 0.48230080 0.41999836
0.32628732 0.35687538 0.67449173
0.34077899 0.59555199 0.54339075
0.33220803 0.22316869 0.57524885
0.59028710 0.33318520 0.44606380
0.28757818 0.51434605 0.68199822
0.50082796 0.64860696 0.42826845
0.32637790 0.10075217 0.66036248
0.21497925 0.23099889 0.48398390
0.64974094 0.27954985 0.32107024
0.68867021 0.33093058 0.55808314
0.14200328 0.54017867 0.67370185
0.35782597 0.57456022 0.79743550
0.40437789 0.77453086 0.43530859
0.53087192 0.67464306 0.28454988
0.59956019 0.69651484 0.52890323
0.31465750 0.69010988 0.52820671
position of ions in cartesian coordinates (Angst):
4.71378120 2.25713840 4.89992300
5.31675350 4.82300800 4.19998360
3.26287320 3.56875380 6.74491730
3.40778990 5.95551990 5.43390750
3.32208030 2.23168690 5.75248850
5.90287100 3.33185200 4.46063800
2.87578180 5.14346050 6.81998220
5.00827960 6.48606960 4.28268450
3.26377900 1.00752170 6.60362480
2.14979250 2.30998890 4.83983900
6.49740940 2.79549850 3.21070240
6.88670210 3.30930580 5.58083140
1.42003280 5.40178670 6.73701850
3.57825970 5.74560220 7.97435500
4.04377890 7.74530860 4.35308590
5.30871920 6.74643060 2.84549880
5.99560190 6.96514840 5.28903230
3.14657500 6.90109880 5.28206710
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3736843E+03 (-0.1431046E+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 = 1136.38336049
-Hartree energ DENC = -2928.24675067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65351609
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00163608
eigenvalues EBANDS = -267.82904237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.68426545 eV
energy without entropy = 373.68590153 energy(sigma->0) = 373.68481081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.3706213E+03 (-0.3583031E+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 = 1136.38336049
-Hartree energ DENC = -2928.24675067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65351609
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00454459
eigenvalues EBANDS = -638.45654806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.06294043 eV
energy without entropy = 3.05839584 energy(sigma->0) = 3.06142557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.9730794E+02 (-0.9696601E+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 = 1136.38336049
-Hartree energ DENC = -2928.24675067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65351609
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177235
eigenvalues EBANDS = -735.77171487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.24499862 eV
energy without entropy = -94.25677097 energy(sigma->0) = -94.24892273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4541524E+01 (-0.4530591E+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 = 1136.38336049
-Hartree energ DENC = -2928.24675067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65351609
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159771
eigenvalues EBANDS = -740.31306427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.78652266 eV
energy without entropy = -98.79812037 energy(sigma->0) = -98.79038856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9836805E-01 (-0.9831990E-01)
number of electron 50.0000017 magnetization
augmentation part 2.6614023 magnetization
Broyden mixing:
rms(total) = 0.21888E+01 rms(broyden)= 0.21878E+01
rms(prec ) = 0.26914E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -2928.24675067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65351609
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -740.41143198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.88489070 eV
energy without entropy = -98.89648808 energy(sigma->0) = -98.88875650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8345658E+01 (-0.2860191E+01)
number of electron 50.0000016 magnetization
augmentation part 2.1162390 magnetization
Broyden mixing:
rms(total) = 0.11214E+01 rms(broyden)= 0.11211E+01
rms(prec ) = 0.12629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
1.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3026.89826457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14988842
PAW double counting = 3066.28979691 -3004.62414411
entropy T*S EENTRO = 0.01551061
eigenvalues EBANDS = -638.49053182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53923287 eV
energy without entropy = -90.55474349 energy(sigma->0) = -90.54440308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8876856E+00 (-0.1806422E+00)
number of electron 50.0000015 magnetization
augmentation part 2.0288998 magnetization
Broyden mixing:
rms(total) = 0.46864E+00 rms(broyden)= 0.46857E+00
rms(prec ) = 0.57808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
1.1342 1.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3053.13666845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25452466
PAW double counting = 4624.25804675 -4562.70676639
entropy T*S EENTRO = 0.01342973
eigenvalues EBANDS = -613.35262525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65154728 eV
energy without entropy = -89.66497701 energy(sigma->0) = -89.65602386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3934043E+00 (-0.6292724E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0492639 magnetization
Broyden mixing:
rms(total) = 0.15477E+00 rms(broyden)= 0.15475E+00
rms(prec ) = 0.21902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.1413 1.1087 1.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3067.97859248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48271707
PAW double counting = 5318.71717548 -5257.16149762
entropy T*S EENTRO = 0.01195015
eigenvalues EBANDS = -599.34840731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25814303 eV
energy without entropy = -89.27009318 energy(sigma->0) = -89.26212641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8269740E-01 (-0.1231127E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0542820 magnetization
Broyden mixing:
rms(total) = 0.44824E-01 rms(broyden)= 0.44802E-01
rms(prec ) = 0.93950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
2.3688 1.1714 1.1714 1.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3082.82861644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39834017
PAW double counting = 5566.54911565 -5505.03627792
entropy T*S EENTRO = 0.01201324
eigenvalues EBANDS = -585.28853200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17544563 eV
energy without entropy = -89.18745887 energy(sigma->0) = -89.17945004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1242313E-01 (-0.5249351E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0418769 magnetization
Broyden mixing:
rms(total) = 0.34796E-01 rms(broyden)= 0.34781E-01
rms(prec ) = 0.62221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
2.3323 2.3323 0.9063 1.1348 1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3092.01555921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78920338
PAW double counting = 5624.02034998 -5562.52835651
entropy T*S EENTRO = 0.01232729
eigenvalues EBANDS = -576.45949911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16302250 eV
energy without entropy = -89.17534978 energy(sigma->0) = -89.16713159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1385253E-02 (-0.1171254E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0477080 magnetization
Broyden mixing:
rms(total) = 0.11891E-01 rms(broyden)= 0.11884E-01
rms(prec ) = 0.33691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
2.7235 2.2597 0.9626 1.1026 1.1466 1.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3093.65545913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72865074
PAW double counting = 5559.26185746 -5497.72843095
entropy T*S EENTRO = 0.01227363
eigenvalues EBANDS = -574.80181118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16440775 eV
energy without entropy = -89.17668138 energy(sigma->0) = -89.16849896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1937410E-02 (-0.3476511E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0484987 magnetization
Broyden mixing:
rms(total) = 0.12811E-01 rms(broyden)= 0.12810E-01
rms(prec ) = 0.24646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6075
2.7468 2.7468 0.9328 1.2850 1.2850 1.1281 1.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3096.30680144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80646974
PAW double counting = 5562.46526754 -5500.92491926
entropy T*S EENTRO = 0.01229992
eigenvalues EBANDS = -572.23717334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16634516 eV
energy without entropy = -89.17864508 energy(sigma->0) = -89.17044513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.6066459E-02 (-0.3035493E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0465014 magnetization
Broyden mixing:
rms(total) = 0.74163E-02 rms(broyden)= 0.74125E-02
rms(prec ) = 0.13182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
3.9121 2.3396 2.3396 0.9261 1.1080 1.1080 0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3098.09771072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81942814
PAW double counting = 5556.76291762 -5495.21814660
entropy T*S EENTRO = 0.01240343
eigenvalues EBANDS = -570.46981517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17241162 eV
energy without entropy = -89.18481505 energy(sigma->0) = -89.17654610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2398867E-02 (-0.8485911E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0459384 magnetization
Broyden mixing:
rms(total) = 0.57968E-02 rms(broyden)= 0.57960E-02
rms(prec ) = 0.92396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8013
4.8183 2.5557 2.3620 1.2013 1.2013 0.9059 1.0628 1.0521 1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3099.12313996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85002597
PAW double counting = 5564.47373801 -5502.92921570
entropy T*S EENTRO = 0.01238979
eigenvalues EBANDS = -569.47712027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17481048 eV
energy without entropy = -89.18720027 energy(sigma->0) = -89.17894041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2973099E-02 (-0.1009054E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0460871 magnetization
Broyden mixing:
rms(total) = 0.36238E-02 rms(broyden)= 0.36206E-02
rms(prec ) = 0.55448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
5.5257 2.6445 2.1833 1.4365 1.0592 1.0592 1.1512 1.1512 0.8988 0.7885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3099.36114386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84431595
PAW double counting = 5560.37208490 -5498.82863984
entropy T*S EENTRO = 0.01236001
eigenvalues EBANDS = -569.23527241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17778358 eV
energy without entropy = -89.19014359 energy(sigma->0) = -89.18190359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1031070E-02 (-0.1370110E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0465329 magnetization
Broyden mixing:
rms(total) = 0.25958E-02 rms(broyden)= 0.25953E-02
rms(prec ) = 0.39559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9152
6.1843 2.9166 2.4509 1.9892 0.9262 1.0722 1.0722 1.1531 1.1531 1.0749
1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3099.27479634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83449805
PAW double counting = 5559.03171173 -5497.48706546
entropy T*S EENTRO = 0.01236637
eigenvalues EBANDS = -569.31404069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17881465 eV
energy without entropy = -89.19118102 energy(sigma->0) = -89.18293678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1248345E-02 (-0.2373189E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0469612 magnetization
Broyden mixing:
rms(total) = 0.12860E-02 rms(broyden)= 0.12843E-02
rms(prec ) = 0.19148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
6.5331 3.1625 2.3151 2.3151 1.4532 1.0435 1.0435 1.1053 1.1053 0.9026
0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3099.29749476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83070944
PAW double counting = 5560.76841151 -5499.22372388
entropy T*S EENTRO = 0.01237536
eigenvalues EBANDS = -569.28885236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18006300 eV
energy without entropy = -89.19243836 energy(sigma->0) = -89.18418812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3345259E-03 (-0.3893354E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0467144 magnetization
Broyden mixing:
rms(total) = 0.99982E-03 rms(broyden)= 0.99948E-03
rms(prec ) = 0.13799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9293
7.0661 3.4965 2.5517 2.2087 1.0578 1.0578 1.3921 0.9355 0.9355 1.1055
1.1055 1.0838 1.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3099.28337447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83028809
PAW double counting = 5561.63151691 -5500.08735475
entropy T*S EENTRO = 0.01237808
eigenvalues EBANDS = -569.30236307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18039753 eV
energy without entropy = -89.19277560 energy(sigma->0) = -89.18452355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1386784E-03 (-0.1455252E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0466215 magnetization
Broyden mixing:
rms(total) = 0.42020E-03 rms(broyden)= 0.41997E-03
rms(prec ) = 0.62898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9616
7.1954 3.7844 2.5215 1.9135 1.8555 1.8555 1.0561 1.0561 1.1166 1.1166
0.9246 0.9809 1.0424 1.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3099.29773813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83100347
PAW double counting = 5562.09504302 -5500.55096020
entropy T*S EENTRO = 0.01237298
eigenvalues EBANDS = -569.28876902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18053620 eV
energy without entropy = -89.19290919 energy(sigma->0) = -89.18466053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.1174539E-03 (-0.3156254E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0466425 magnetization
Broyden mixing:
rms(total) = 0.86465E-03 rms(broyden)= 0.86415E-03
rms(prec ) = 0.11079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
7.5705 4.5493 2.6676 2.4902 1.9556 1.5253 1.0763 1.0763 1.1075 1.1075
0.9006 0.9771 0.9771 1.0079 1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3099.29070669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83097305
PAW double counting = 5561.72112657 -5500.17699182
entropy T*S EENTRO = 0.01236654
eigenvalues EBANDS = -569.29593298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18065366 eV
energy without entropy = -89.19302019 energy(sigma->0) = -89.18477584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2323011E-04 (-0.5045081E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0465993 magnetization
Broyden mixing:
rms(total) = 0.43224E-03 rms(broyden)= 0.43218E-03
rms(prec ) = 0.54713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
7.6992 4.6657 2.7166 2.4940 1.9677 1.1475 1.1475 1.4003 1.0321 1.0321
1.0984 1.0984 0.9272 0.9272 0.9612 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3099.28882574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83089093
PAW double counting = 5561.86971541 -5500.32563845
entropy T*S EENTRO = 0.01237144
eigenvalues EBANDS = -569.29770217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18067689 eV
energy without entropy = -89.19304833 energy(sigma->0) = -89.18480070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7161192E-05 (-0.8948615E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0465993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.38336049
-Hartree energ DENC = -3099.29055491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83097078
PAW double counting = 5561.84905261 -5500.30501285
entropy T*S EENTRO = 0.01237430
eigenvalues EBANDS = -569.29602566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18068405 eV
energy without entropy = -89.19305835 energy(sigma->0) = -89.18480882
--------------------------------------------------------------------------------------------------------
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 -79.5282 2 -79.0238 3 -80.1086 4 -80.9817 5 -93.2689
6 -92.7869 7 -93.7278 8 -92.7277 9 -39.8399 10 -39.7416
11 -39.3453 12 -39.3180 13 -40.2506 14 -40.2447 15 -38.7446
16 -38.8482 17 -39.1718 18 -44.4931
E-fermi : -5.0686 XC(G=0): -2.5862 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.652 -16.726 -0.046 -0.022 0.016 0.058 0.028 -0.020
-16.726 20.522 0.059 0.028 -0.020 -0.075 -0.036 0.025
-0.046 0.059 -10.229 0.015 -0.043 12.631 -0.021 0.057
-0.022 0.028 0.015 -10.219 0.060 -0.021 12.619 -0.080
0.016 -0.020 -0.043 0.060 -10.303 0.057 -0.080 12.731
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0.028 -0.036 -0.021 12.619 -0.080 0.028 -15.500 0.108
-0.020 0.025 0.057 -0.080 12.731 -0.077 0.108 -15.650
total augmentation occupancy for first ion, spin component: 1
3.001 0.568 0.162 0.078 -0.055 0.066 0.032 -0.022
0.568 0.140 0.152 0.072 -0.051 0.031 0.014 -0.010
0.162 0.152 2.281 -0.033 0.079 0.295 -0.022 0.058
0.078 0.072 -0.033 2.284 -0.113 -0.022 0.285 -0.081
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-0.022 -0.010 0.058 -0.081 0.397 0.017 -0.023 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 22.77025 1360.00369 -246.39273 -94.30140 -127.95971 -691.86591
Hartree 782.12084 1724.15483 593.00688 -53.24472 -79.58680 -478.32710
E(xc) -204.38522 -203.34843 -204.63368 -0.01484 -0.25715 -0.67204
Local -1391.24177 -3626.04875 -942.71011 141.80248 201.37454 1153.16242
n-local 13.34602 15.49846 15.10737 -2.82990 0.64064 2.46430
augment 8.09761 5.77197 8.25453 0.78301 0.24155 0.39689
Kinetic 760.22241 712.14545 768.01269 8.51114 5.60622 13.54538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5368081 -4.2897371 -1.8219940 0.7057768 0.0592880 -1.2960674
in kB -2.4622391 -6.8729195 -2.9191574 1.1307795 0.0949899 -2.0765299
external PRESSURE = -4.0847720 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
-----------------------------------------------------------------------------------------------
-.547E+02 0.199E+03 0.686E+02 0.612E+02 -.218E+03 -.777E+02 -.655E+01 0.190E+02 0.905E+01 0.221E-03 -.134E-02 -.658E-03
-.985E+02 -.367E+02 0.131E+03 0.936E+02 0.395E+02 -.140E+03 0.479E+01 -.296E+01 0.824E+01 -.203E-03 0.395E-03 -.615E-03
0.624E+02 0.718E+02 -.190E+03 -.551E+02 -.803E+02 0.207E+03 -.739E+01 0.838E+01 -.170E+02 -.117E-04 -.277E-03 0.560E-03
0.978E+02 -.104E+03 0.149E+02 -.881E+02 0.848E+02 -.290E+02 -.962E+01 0.191E+02 0.140E+02 -.198E-03 0.100E-03 -.338E-03
0.116E+03 0.146E+03 -.147E+02 -.119E+03 -.149E+03 0.130E+02 0.204E+01 0.245E+01 0.164E+01 -.282E-05 0.291E-04 0.353E-05
-.172E+03 0.646E+02 0.473E+02 0.176E+03 -.646E+02 -.477E+02 -.376E+01 0.884E-01 0.331E+00 -.422E-03 0.102E-02 -.506E-03
0.102E+03 -.780E+02 -.144E+03 -.104E+03 0.792E+02 0.147E+03 0.215E+01 -.122E+01 -.296E+01 -.386E-04 -.273E-03 0.189E-03
-.508E+02 -.147E+03 0.659E+02 0.595E+02 0.155E+03 -.696E+02 -.819E+01 -.719E+01 0.350E+01 0.326E-03 -.963E-03 -.336E-03
0.111E+02 0.417E+02 -.273E+02 -.112E+02 -.442E+02 0.291E+02 0.121E+00 0.262E+01 -.180E+01 -.137E-04 -.135E-03 0.139E-04
0.460E+02 0.156E+02 0.273E+02 -.485E+02 -.155E+02 -.293E+02 0.249E+01 -.160E+00 0.196E+01 -.102E-03 -.257E-04 -.106E-03
-.315E+02 0.207E+02 0.415E+02 0.328E+02 -.218E+02 -.443E+02 -.127E+01 0.115E+01 0.269E+01 0.924E-04 -.108E-03 -.161E-03
-.468E+02 0.756E+01 -.279E+02 0.489E+02 -.750E+01 0.302E+02 -.205E+01 0.764E-01 -.235E+01 0.133E-03 -.226E-04 0.504E-04
0.522E+02 -.131E+02 -.127E+02 -.556E+02 0.135E+02 0.128E+02 0.319E+01 -.566E+00 0.239E+00 -.135E-03 0.564E-05 0.318E-04
-.999E+01 -.236E+02 -.488E+02 0.115E+02 0.250E+02 0.515E+02 -.159E+01 -.132E+01 -.255E+01 0.486E-04 0.769E-04 0.131E-03
0.100E+02 -.445E+02 0.160E+02 -.111E+02 0.463E+02 -.162E+02 0.108E+01 -.212E+01 0.173E+00 0.529E-05 0.156E-03 -.466E-04
-.127E+02 -.227E+02 0.462E+02 0.134E+02 0.233E+02 -.492E+02 -.584E+00 -.535E+00 0.293E+01 0.877E-04 0.290E-04 -.106E-03
-.388E+02 -.298E+02 -.215E+02 0.409E+02 0.309E+02 0.235E+02 -.204E+01 -.102E+01 -.207E+01 0.234E-04 0.751E-04 -.190E-04
0.428E+02 -.962E+02 0.102E+02 -.450E+02 0.103E+03 -.114E+02 0.190E+01 -.723E+01 0.135E+01 -.628E-04 0.223E-03 -.302E-04
-----------------------------------------------------------------------------------------------
0.253E+02 -.286E+02 -.174E+02 0.355E-13 -.426E-13 -.693E-13 -.253E+02 0.286E+02 0.174E+02 -.253E-03 -.103E-02 -.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71378 2.25714 4.89992 -0.106384 0.051705 -0.019194
5.31675 4.82301 4.19998 -0.161699 -0.145594 0.086902
3.26287 3.56875 6.74492 -0.026273 -0.052477 -0.059065
3.40779 5.95552 5.43391 0.008712 0.024393 -0.077402
3.32208 2.23169 5.75249 -0.015238 0.086194 -0.018387
5.90287 3.33185 4.46064 -0.047168 0.000027 0.011876
2.87578 5.14346 6.81998 -0.040464 -0.030850 0.053073
5.00828 6.48607 4.28268 0.493551 0.147357 -0.173708
3.26378 1.00752 6.60362 0.062915 0.149416 -0.025222
2.14979 2.30999 4.83984 -0.020210 -0.042950 -0.048103
6.49741 2.79550 3.21070 0.013766 -0.003939 -0.044682
6.88670 3.30931 5.58083 0.069608 0.136232 -0.012306
1.42003 5.40179 6.73702 -0.163261 -0.101331 0.291769
3.57826 5.74560 7.97435 -0.079532 -0.013664 0.151037
4.04378 7.74531 4.35309 0.004154 -0.254587 -0.087634
5.30872 6.74643 2.84550 0.189184 0.053606 -0.133698
5.99560 6.96515 5.28903 0.109771 0.028243 -0.032289
3.14658 6.90110 5.28207 -0.291433 -0.031782 0.137034
-----------------------------------------------------------------------------------
total drift: -0.010991 0.000879 -0.006591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1806840486 eV
energy without entropy= -89.1930583520 energy(sigma->0) = -89.18480882
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.211
2 1.233 2.975 0.004 4.212
3 1.236 2.971 0.005 4.213
4 1.249 2.961 0.009 4.219
5 0.673 0.952 0.300 1.925
6 0.669 0.955 0.311 1.935
7 0.679 0.960 0.291 1.930
8 0.659 0.901 0.230 1.790
9 0.151 0.001 0.000 0.152
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 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.142 0.006 0.000 0.148
--------------------------------------------------
tot 9.15 15.65 1.16 25.96
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.447
User time (sec): 158.579
System time (sec): 0.868
Elapsed time (sec): 159.626
Maximum memory used (kb): 887516.
Average memory used (kb): N/A
Minor page faults: 125624
Major page faults: 0
Voluntary context switches: 4640