./iterations/neb0_image08_iter216_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:34:35
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 0.472 0.226 0.493- 5 1.64 6 1.64
2 0.591 0.457 0.415- 6 1.64 8 1.64
3 0.314 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.570 0.536- 7 1.64 8 1.64
5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.332 0.097 0.661- 5 1.49
10 0.219 0.218 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.709 0.288 0.564- 6 1.49
13 0.157 0.552 0.660- 7 1.49
14 0.365 0.568 0.793- 7 1.49
15 0.313 0.903 0.471- 18 0.74
16 0.471 0.657 0.319- 8 1.48
17 0.602 0.686 0.528- 8 1.49
18 0.272 0.843 0.459- 15 0.74
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)
0.471524190 0.225948110 0.493060490
0.590922810 0.457002080 0.415422670
0.313840410 0.348922780 0.677213910
0.375339100 0.569860420 0.535865820
0.330497970 0.219414830 0.576559850
0.612846970 0.298066920 0.450552130
0.300321280 0.512890060 0.670489660
0.512239790 0.597318830 0.448923100
0.331524050 0.097102570 0.660813740
0.218655640 0.218212230 0.478119170
0.663322540 0.230495510 0.328269710
0.709218160 0.288054650 0.563864710
0.157107230 0.551676790 0.660413350
0.364664200 0.568473420 0.792722880
0.313015770 0.903298420 0.471468750
0.471479600 0.657048510 0.319491270
0.601984820 0.686124210 0.528366090
0.271581740 0.842607520 0.459440450
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)
0.47152419 0.22594811 0.49306049
0.59092281 0.45700208 0.41542267
0.31384041 0.34892278 0.67721391
0.37533910 0.56986042 0.53586582
0.33049797 0.21941483 0.57655985
0.61284697 0.29806692 0.45055213
0.30032128 0.51289006 0.67048966
0.51223979 0.59731883 0.44892310
0.33152405 0.09710257 0.66081374
0.21865564 0.21821223 0.47811917
0.66332254 0.23049551 0.32826971
0.70921816 0.28805465 0.56386471
0.15710723 0.55167679 0.66041335
0.36466420 0.56847342 0.79272288
0.31301577 0.90329842 0.47146875
0.47147960 0.65704851 0.31949127
0.60198482 0.68612421 0.52836609
0.27158174 0.84260752 0.45944045
position of ions in cartesian coordinates (Angst):
4.71524190 2.25948110 4.93060490
5.90922810 4.57002080 4.15422670
3.13840410 3.48922780 6.77213910
3.75339100 5.69860420 5.35865820
3.30497970 2.19414830 5.76559850
6.12846970 2.98066920 4.50552130
3.00321280 5.12890060 6.70489660
5.12239790 5.97318830 4.48923100
3.31524050 0.97102570 6.60813740
2.18655640 2.18212230 4.78119170
6.63322540 2.30495510 3.28269710
7.09218160 2.88054650 5.63864710
1.57107230 5.51676790 6.60413350
3.64664200 5.68473420 7.92722880
3.13015770 9.03298420 4.71468750
4.71479600 6.57048510 3.19491270
6.01984820 6.86124210 5.28366090
2.71581740 8.42607520 4.59440450
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3737950E+03 (-0.1428127E+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 = 1069.52037597
-Hartree energ DENC = -2860.90991955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05417022
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00812705
eigenvalues EBANDS = -267.60256825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.79500343 eV
energy without entropy = 373.78687638 energy(sigma->0) = 373.79229441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3702566E+03 (-0.3578207E+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 = 1069.52037597
-Hartree energ DENC = -2860.90991955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05417022
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00216188
eigenvalues EBANDS = -637.85322027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53838625 eV
energy without entropy = 3.53622437 energy(sigma->0) = 3.53766562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1002097E+03 (-0.9989839E+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 = 1069.52037597
-Hartree energ DENC = -2860.90991955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05417022
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01481939
eigenvalues EBANDS = -738.07561659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67135256 eV
energy without entropy = -96.68617196 energy(sigma->0) = -96.67629236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4593330E+01 (-0.4579908E+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 = 1069.52037597
-Hartree energ DENC = -2860.90991955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05417022
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768125
eigenvalues EBANDS = -742.67180877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26468289 eV
energy without entropy = -101.28236414 energy(sigma->0) = -101.27057664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8983672E-01 (-0.8978177E-01)
number of electron 49.9999935 magnetization
augmentation part 2.7034879 magnetization
Broyden mixing:
rms(total) = 0.22710E+01 rms(broyden)= 0.22701E+01
rms(prec ) = 0.27749E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -2860.90991955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05417022
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01734425
eigenvalues EBANDS = -742.76130848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35451960 eV
energy without entropy = -101.37186385 energy(sigma->0) = -101.36030102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8693611E+01 (-0.3101104E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1346267 magnetization
Broyden mixing:
rms(total) = 0.11885E+01 rms(broyden)= 0.11881E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -2962.98116207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90356630
PAW double counting = 3155.51759737 -3093.91234716
entropy T*S EENTRO = 0.01973938
eigenvalues EBANDS = -637.36382951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66090852 eV
energy without entropy = -92.68064790 energy(sigma->0) = -92.66748831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8683523E+00 (-0.1736839E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0487123 magnetization
Broyden mixing:
rms(total) = 0.47907E+00 rms(broyden)= 0.47901E+00
rms(prec ) = 0.58257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1155 1.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -2989.43633057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09207146
PAW double counting = 4868.27735482 -4806.79886679
entropy T*S EENTRO = 0.01684724
eigenvalues EBANDS = -612.09915954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79255621 eV
energy without entropy = -91.80940345 energy(sigma->0) = -91.79817196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3756521E+00 (-0.5397241E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0670217 magnetization
Broyden mixing:
rms(total) = 0.16198E+00 rms(broyden)= 0.16197E+00
rms(prec ) = 0.22045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1956 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3005.02340233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39883702
PAW double counting = 5636.66655216 -5575.20093743
entropy T*S EENTRO = 0.01477721
eigenvalues EBANDS = -597.42825792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41690413 eV
energy without entropy = -91.43168134 energy(sigma->0) = -91.42182987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8019569E-01 (-0.1329402E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0696946 magnetization
Broyden mixing:
rms(total) = 0.41975E-01 rms(broyden)= 0.41954E-01
rms(prec ) = 0.84224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
2.4457 1.0994 1.0994 1.7116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3020.63937163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39900268
PAW double counting = 5936.07595312 -5874.66234108
entropy T*S EENTRO = 0.01464950
eigenvalues EBANDS = -582.68012820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33670844 eV
energy without entropy = -91.35135794 energy(sigma->0) = -91.34159161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7824736E-02 (-0.4626907E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0586562 magnetization
Broyden mixing:
rms(total) = 0.30648E-01 rms(broyden)= 0.30636E-01
rms(prec ) = 0.52703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6639
2.5085 2.5085 0.9566 1.1730 1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3030.63075509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79342207
PAW double counting = 5948.16239870 -5886.76466026
entropy T*S EENTRO = 0.01508305
eigenvalues EBANDS = -573.05989934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32888370 eV
energy without entropy = -91.34396675 energy(sigma->0) = -91.33391139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4897622E-02 (-0.1512410E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0668962 magnetization
Broyden mixing:
rms(total) = 0.15614E-01 rms(broyden)= 0.15604E-01
rms(prec ) = 0.30009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
2.8297 1.9811 1.9811 0.9444 1.1558 1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3031.57014499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68446800
PAW double counting = 5864.57347594 -5803.12567510
entropy T*S EENTRO = 0.01503215
eigenvalues EBANDS = -572.06646449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33378133 eV
energy without entropy = -91.34881348 energy(sigma->0) = -91.33879204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2772126E-02 (-0.2905172E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0668840 magnetization
Broyden mixing:
rms(total) = 0.11307E-01 rms(broyden)= 0.11307E-01
rms(prec ) = 0.19212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8067
3.7070 2.5077 2.1284 1.1657 1.1657 0.9405 1.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3034.56296070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79159585
PAW double counting = 5886.95994308 -5825.51202849
entropy T*S EENTRO = 0.01504449
eigenvalues EBANDS = -569.18367486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33655345 eV
energy without entropy = -91.35159795 energy(sigma->0) = -91.34156828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3636829E-02 (-0.2540949E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0630610 magnetization
Broyden mixing:
rms(total) = 0.52656E-02 rms(broyden)= 0.52595E-02
rms(prec ) = 0.92292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
4.3242 2.5231 2.2073 1.5787 0.9611 1.0296 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3036.42321819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82134539
PAW double counting = 5891.60525888 -5830.16141873
entropy T*S EENTRO = 0.01512605
eigenvalues EBANDS = -567.35281085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34019028 eV
energy without entropy = -91.35531634 energy(sigma->0) = -91.34523230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3378509E-02 (-0.9099214E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0647843 magnetization
Broyden mixing:
rms(total) = 0.30465E-02 rms(broyden)= 0.30440E-02
rms(prec ) = 0.51094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9495
5.6451 2.7025 2.3399 1.7042 1.0914 1.0914 0.9228 1.0240 1.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3036.62486179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80498757
PAW double counting = 5889.83176257 -5828.38445394
entropy T*S EENTRO = 0.01513381
eigenvalues EBANDS = -567.14166417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34356879 eV
energy without entropy = -91.35870260 energy(sigma->0) = -91.34861339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1098661E-02 (-0.1847239E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0640488 magnetization
Broyden mixing:
rms(total) = 0.22946E-02 rms(broyden)= 0.22940E-02
rms(prec ) = 0.36322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9027
5.8733 2.7231 2.1874 1.9370 1.1370 1.1370 0.9496 0.9496 1.0663 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3036.89425484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81453944
PAW double counting = 5893.26979254 -5831.82562951
entropy T*S EENTRO = 0.01514215
eigenvalues EBANDS = -566.87978440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34466745 eV
energy without entropy = -91.35980960 energy(sigma->0) = -91.34971483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1042789E-02 (-0.1809120E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0643820 magnetization
Broyden mixing:
rms(total) = 0.12295E-02 rms(broyden)= 0.12276E-02
rms(prec ) = 0.21022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9951
6.7675 3.1633 2.5300 2.0186 1.1659 1.1659 1.1978 0.9378 0.9378 1.0307
1.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3036.79955313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80563503
PAW double counting = 5888.93954126 -5827.49352699
entropy T*S EENTRO = 0.01512034
eigenvalues EBANDS = -566.96845392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34571024 eV
energy without entropy = -91.36083058 energy(sigma->0) = -91.35075035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4878431E-03 (-0.4225444E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0643842 magnetization
Broyden mixing:
rms(total) = 0.12994E-02 rms(broyden)= 0.12994E-02
rms(prec ) = 0.17364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9868
7.0141 3.4249 2.5743 2.0558 1.7185 1.0052 1.0052 1.1460 1.1460 0.9366
0.9366 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3036.81355992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80561375
PAW double counting = 5889.53664789 -5828.09095459
entropy T*S EENTRO = 0.01512204
eigenvalues EBANDS = -566.95459441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34619808 eV
energy without entropy = -91.36132012 energy(sigma->0) = -91.35123876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1957937E-03 (-0.2756487E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0643690 magnetization
Broyden mixing:
rms(total) = 0.61135E-03 rms(broyden)= 0.61080E-03
rms(prec ) = 0.81885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0964
7.4257 4.2790 2.6084 2.6084 1.7974 1.0637 1.0637 1.1583 1.1583 1.2483
0.9425 0.9425 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3036.78897441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80464575
PAW double counting = 5888.77121388 -5827.32531966
entropy T*S EENTRO = 0.01512987
eigenvalues EBANDS = -566.97861647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34639388 eV
energy without entropy = -91.36152375 energy(sigma->0) = -91.35143717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1273507E-03 (-0.1708227E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0642988 magnetization
Broyden mixing:
rms(total) = 0.39712E-03 rms(broyden)= 0.39692E-03
rms(prec ) = 0.50751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0732
7.7075 4.4779 2.7014 2.4597 1.8215 1.6486 1.0582 1.0582 1.1562 1.1562
0.9698 0.9698 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3036.76952301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80398052
PAW double counting = 5888.76498058 -5827.31917916
entropy T*S EENTRO = 0.01513115
eigenvalues EBANDS = -566.99743848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34652123 eV
energy without entropy = -91.36165237 energy(sigma->0) = -91.35156494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2180803E-04 (-0.3442626E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0642340 magnetization
Broyden mixing:
rms(total) = 0.25458E-03 rms(broyden)= 0.25451E-03
rms(prec ) = 0.33057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0461
7.7660 4.6282 2.5804 2.5804 1.9043 1.1037 1.1037 1.4075 1.4075 1.1710
1.1710 1.0860 0.9205 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3036.78821735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80512971
PAW double counting = 5889.45237663 -5828.00681820
entropy T*S EENTRO = 0.01512961
eigenvalues EBANDS = -566.97967061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34654304 eV
energy without entropy = -91.36167265 energy(sigma->0) = -91.35158624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.1365143E-04 (-0.3130618E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0641819 magnetization
Broyden mixing:
rms(total) = 0.19051E-03 rms(broyden)= 0.19036E-03
rms(prec ) = 0.24372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0678
7.8914 4.8899 2.7770 2.5843 2.1363 1.8213 1.8213 1.0830 1.0830 1.1634
1.1634 1.0428 0.9158 0.9158 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3036.79198123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80535237
PAW double counting = 5889.31500199 -5827.86952225
entropy T*S EENTRO = 0.01512713
eigenvalues EBANDS = -566.97606187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34655669 eV
energy without entropy = -91.36168382 energy(sigma->0) = -91.35159906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4081362E-05 (-0.1749111E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0641819 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52037597
-Hartree energ DENC = -3036.78868717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80515155
PAW double counting = 5889.12932833 -5827.68378508
entropy T*S EENTRO = 0.01512722
eigenvalues EBANDS = -566.97922278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34656077 eV
energy without entropy = -91.36168799 energy(sigma->0) = -91.35160318
--------------------------------------------------------------------------------------------------------
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 -79.7257 2 -79.7083 3 -79.7055 4 -79.7459 5 -93.1509
6 -93.1558 7 -93.1692 8 -93.1653 9 -39.6931 10 -39.6516
11 -39.6803 12 -39.6347 13 -39.7017 14 -39.7075 15 -40.4896
16 -39.6892 17 -39.6805 18 -40.4898
E-fermi : -5.7073 XC(G=0): -2.6035 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.7993 2.00000
3 -23.7855 2.00000
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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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-16.772 20.581 0.040 0.026 -0.000 -0.051 -0.033 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 243.44244 1174.33163 -348.25575 -24.84991 -44.50180 -723.12473
Hartree 914.21202 1635.66287 486.90395 -26.47559 -33.65350 -469.99126
E(xc) -204.46619 -203.98499 -204.87749 0.10351 -0.00813 -0.60870
Local -1733.26665 -3368.14763 -730.46175 55.16706 77.80527 1169.79141
n-local 14.34908 13.97131 15.38871 -0.75203 0.20805 0.88977
augment 7.58087 7.03365 8.01190 -0.00794 -0.00025 0.76647
Kinetic 747.43580 730.94054 762.49098 -3.18039 -0.02889 22.20373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1795699 -2.6595606 -3.2663831 0.0047045 -0.1792464 -0.0733062
in kB -5.0942348 -4.2610878 -5.2333250 0.0075375 -0.2871846 -0.1174495
external PRESSURE = -4.8628825 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.176E+03 0.635E+02 0.299E+02 -.189E+03 -.718E+02 -.608E-02 0.130E+02 0.827E+01 0.117E-03 -.107E-03 0.386E-04
-.161E+03 -.524E+02 0.134E+03 0.171E+03 0.560E+02 -.147E+03 -.110E+02 -.358E+01 0.138E+02 0.210E-03 0.213E-03 -.439E-03
0.950E+02 0.626E+02 -.193E+03 -.954E+02 -.695E+02 0.213E+03 0.373E+00 0.687E+01 -.207E+02 -.104E-03 -.552E-04 0.398E-03
0.918E+02 -.147E+03 0.291E+02 -.104E+03 0.153E+03 -.387E+02 0.123E+02 -.600E+01 0.958E+01 -.226E-03 0.271E-03 -.122E-03
0.112E+03 0.141E+03 -.920E+01 -.115E+03 -.143E+03 0.889E+01 0.253E+01 0.244E+01 0.341E+00 -.793E-03 0.140E-03 0.708E-03
-.162E+03 0.894E+02 0.370E+02 0.165E+03 -.909E+02 -.370E+02 -.326E+01 0.147E+01 -.136E-01 0.641E-03 0.129E-02 -.462E-03
0.101E+03 -.981E+02 -.133E+03 -.102E+03 0.999E+02 0.135E+03 0.146E+01 -.181E+01 -.214E+01 0.285E-03 0.299E-05 -.356E-03
-.649E+02 -.158E+03 0.668E+02 0.659E+02 0.161E+03 -.678E+02 -.100E+01 -.312E+01 0.102E+01 -.844E-04 -.777E-03 0.303E-04
0.923E+01 0.419E+02 -.288E+02 -.921E+01 -.445E+02 0.306E+02 -.236E-01 0.264E+01 -.182E+01 -.324E-04 -.296E-04 0.516E-04
0.441E+02 0.152E+02 0.290E+02 -.465E+02 -.153E+02 -.310E+02 0.237E+01 0.335E-01 0.209E+01 -.431E-04 0.281E-05 0.249E-04
-.281E+02 0.264E+02 0.400E+02 0.291E+02 -.278E+02 -.426E+02 -.109E+01 0.146E+01 0.265E+01 0.176E-04 0.422E-04 -.474E-04
-.435E+02 0.123E+02 -.294E+02 0.456E+02 -.126E+02 0.318E+02 -.204E+01 0.207E+00 -.239E+01 0.307E-04 0.593E-04 0.764E-05
0.495E+02 -.192E+02 -.990E+01 -.526E+02 0.200E+02 0.969E+01 0.307E+01 -.837E+00 0.221E+00 0.321E-04 -.407E-05 0.157E-04
-.847E+01 -.242E+02 -.483E+02 0.983E+01 0.254E+02 0.509E+02 -.137E+01 -.118E+01 -.261E+01 0.788E-05 0.933E-05 0.508E-05
-.189E+01 -.161E+02 0.311E+01 0.487E+01 0.205E+02 -.225E+01 -.285E+01 -.417E+01 -.827E+00 0.108E-04 -.372E-04 0.140E-04
0.528E+01 -.289E+02 0.459E+02 -.616E+01 0.303E+02 -.487E+02 0.894E+00 -.129E+01 0.282E+01 0.130E-04 -.315E-04 0.446E-05
-.344E+02 -.372E+02 -.170E+02 0.363E+02 0.391E+02 0.186E+02 -.189E+01 -.188E+01 -.168E+01 -.471E-04 -.296E-04 -.120E-04
0.241E+02 0.707E+01 0.105E+02 -.271E+02 -.114E+02 -.114E+02 0.287E+01 0.419E+01 0.831E+00 0.478E-04 -.317E-05 0.224E-04
-----------------------------------------------------------------------------------------------
-.136E+01 -.838E+01 -.942E+01 -.639E-13 -.338E-13 -.213E-13 0.137E+01 0.839E+01 0.942E+01 0.834E-04 0.953E-03 -.117E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71524 2.25948 4.93060 0.061198 0.020466 -0.022926
5.90923 4.57002 4.15423 -0.050215 0.018624 0.046359
3.13840 3.48923 6.77214 0.012239 -0.018742 -0.025146
3.75339 5.69860 5.35866 0.020651 0.013144 -0.024957
3.30498 2.19415 5.76560 -0.024142 0.006579 0.029855
6.12847 2.98067 4.50552 -0.009631 -0.018457 0.023228
3.00321 5.12890 6.70490 0.017769 0.026788 -0.017566
5.12240 5.97319 4.48923 -0.017608 -0.037670 0.043604
3.31524 0.97103 6.60814 -0.006107 0.017355 0.014476
2.18656 2.18212 4.78119 0.011010 -0.008986 0.003587
6.63323 2.30496 3.28270 -0.006112 0.009103 0.016721
7.09218 2.88055 5.63865 -0.013763 -0.029734 -0.009243
1.57107 5.51677 6.60413 0.003819 -0.022058 0.011165
3.64664 5.68473 7.92723 -0.008968 -0.018055 -0.014889
3.13016 9.03298 4.71469 0.121443 0.187340 0.031436
4.71480 6.57049 3.19491 0.009994 0.062127 -0.007806
6.01985 6.86124 5.28366 0.006318 -0.024944 -0.055669
2.71582 8.42608 4.59440 -0.127897 -0.182879 -0.042228
-----------------------------------------------------------------------------------
total drift: 0.007756 0.010854 0.003274
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3465607686 eV
energy without entropy= -91.3616879884 energy(sigma->0) = -91.35160318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.218
2 1.235 2.976 0.005 4.216
3 1.238 2.967 0.005 4.211
4 1.235 2.977 0.005 4.216
5 0.672 0.955 0.306 1.933
6 0.671 0.954 0.307 1.932
7 0.673 0.956 0.305 1.933
8 0.672 0.953 0.306 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 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 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.983
User time (sec): 157.184
System time (sec): 0.800
Elapsed time (sec): 158.113
Maximum memory used (kb): 896644.
Average memory used (kb): N/A
Minor page faults: 112653
Major page faults: 0
Voluntary context switches: 2551