./iterations/neb0_image08_iter23_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 2024.09.29 21:32:13
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 0.220 0.489- 6 1.64 5 1.65
2 0.554 0.458 0.399- 8 1.63 6 1.65
3 0.330 0.359 0.672- 7 1.63 5 1.64
4 0.365 0.590 0.542- 7 1.67 8 1.70
5 0.334 0.223 0.582- 9 1.49 10 1.50 3 1.64 1 1.65
6 0.602 0.307 0.442- 11 1.50 12 1.50 1 1.64 2 1.65
7 0.294 0.519 0.675- 14 1.48 13 1.49 3 1.63 4 1.67
8 0.505 0.606 0.446- 16 1.46 17 1.46 2 1.63 4 1.70
9 0.337 0.107 0.675- 5 1.49
10 0.217 0.219 0.489- 5 1.50
11 0.662 0.233 0.327- 6 1.50
12 0.700 0.316 0.555- 6 1.50
13 0.146 0.528 0.678- 7 1.49
14 0.344 0.566 0.806- 7 1.48
15 0.331 0.843 0.414- 18 0.76
16 0.499 0.677 0.319- 8 1.46
17 0.602 0.671 0.534- 8 1.46
18 0.317 0.830 0.488- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471160780 0.219726680 0.489279010
0.553705100 0.457942050 0.398629570
0.329829590 0.359394490 0.672365360
0.365083520 0.590418710 0.541967450
0.334396200 0.223468590 0.581603260
0.601795660 0.306523600 0.442023170
0.294029950 0.518895720 0.674600830
0.505070090 0.605720110 0.446449260
0.337131260 0.106837860 0.674852410
0.216512460 0.218889930 0.488931380
0.662171970 0.232936690 0.326514520
0.699572290 0.316083350 0.554973740
0.145812440 0.528000680 0.677520720
0.344225000 0.566215770 0.805693770
0.330650290 0.843150510 0.414322020
0.499347240 0.677097170 0.319355330
0.602381490 0.671013010 0.533749210
0.317210820 0.830203060 0.488226990
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)
0.47116078 0.21972668 0.48927901
0.55370510 0.45794205 0.39862957
0.32982959 0.35939449 0.67236536
0.36508352 0.59041871 0.54196745
0.33439620 0.22346859 0.58160326
0.60179566 0.30652360 0.44202317
0.29402995 0.51889572 0.67460083
0.50507009 0.60572011 0.44644926
0.33713126 0.10683786 0.67485241
0.21651246 0.21888993 0.48893138
0.66217197 0.23293669 0.32651452
0.69957229 0.31608335 0.55497374
0.14581244 0.52800068 0.67752072
0.34422500 0.56621577 0.80569377
0.33065029 0.84315051 0.41432202
0.49934724 0.67709717 0.31935533
0.60238149 0.67101301 0.53374921
0.31721082 0.83020306 0.48822699
position of ions in cartesian coordinates (Angst):
4.71160780 2.19726680 4.89279010
5.53705100 4.57942050 3.98629570
3.29829590 3.59394490 6.72365360
3.65083520 5.90418710 5.41967450
3.34396200 2.23468590 5.81603260
6.01795660 3.06523600 4.42023170
2.94029950 5.18895720 6.74600830
5.05070090 6.05720110 4.46449260
3.37131260 1.06837860 6.74852410
2.16512460 2.18889930 4.88931380
6.62171970 2.32936690 3.26514520
6.99572290 3.16083350 5.54973740
1.45812440 5.28000680 6.77520720
3.44225000 5.66215770 8.05693770
3.30650290 8.43150510 4.14322020
4.99347240 6.77097170 3.19355330
6.02381490 6.71013010 5.33749210
3.17210820 8.30203060 4.88226990
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1337
Maximum index for augmentation-charges 4065 (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) : 0.3739954E+03 (-0.1427340E+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 = 1083.16258155
-Hartree energ DENC = -2876.06892590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07019124
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00867444
eigenvalues EBANDS = -265.90192195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.99541737 eV
energy without entropy = 373.98674293 energy(sigma->0) = 373.99252589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3704721E+03 (-0.3573722E+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 = 1083.16258155
-Hartree energ DENC = -2876.06892590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07019124
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00626754
eigenvalues EBANDS = -636.37158720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.52334523 eV
energy without entropy = 3.51707768 energy(sigma->0) = 3.52125605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9993437E+02 (-0.9958920E+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 = 1083.16258155
-Hartree energ DENC = -2876.06892590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07019124
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01605080
eigenvalues EBANDS = -736.31573911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.41102342 eV
energy without entropy = -96.42707422 energy(sigma->0) = -96.41637369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4504372E+01 (-0.4492846E+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 = 1083.16258155
-Hartree energ DENC = -2876.06892590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07019124
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02125834
eigenvalues EBANDS = -740.82531846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.91539523 eV
energy without entropy = -100.93665358 energy(sigma->0) = -100.92248135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8913220E-01 (-0.8908807E-01)
number of electron 50.0000181 magnetization
augmentation part 2.6976300 magnetization
Broyden mixing:
rms(total) = 0.22599E+01 rms(broyden)= 0.22590E+01
rms(prec ) = 0.27655E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -2876.06892590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07019124
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02083958
eigenvalues EBANDS = -740.91403190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00452744 eV
energy without entropy = -101.02536702 energy(sigma->0) = -101.01147396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8661840E+01 (-0.3069275E+01)
number of electron 50.0000151 magnetization
augmentation part 2.1299219 magnetization
Broyden mixing:
rms(total) = 0.11840E+01 rms(broyden)= 0.11836E+01
rms(prec ) = 0.13172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
1.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -2977.99485912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87121085
PAW double counting = 3137.96197372 -3076.34341841
entropy T*S EENTRO = 0.02113547
eigenvalues EBANDS = -635.65646247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.34268722 eV
energy without entropy = -92.36382269 energy(sigma->0) = -92.34973237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8660291E+00 (-0.1716861E+00)
number of electron 50.0000148 magnetization
augmentation part 2.0417821 magnetization
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47966E+00
rms(prec ) = 0.58495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.1158 1.4267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3004.36977290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.02419494
PAW double counting = 4825.37032557 -4763.87682764
entropy T*S EENTRO = 0.01759044
eigenvalues EBANDS = -610.43990133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47665817 eV
energy without entropy = -91.49424861 energy(sigma->0) = -91.48252165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3781372E+00 (-0.5630542E-01)
number of electron 50.0000149 magnetization
augmentation part 2.0620976 magnetization
Broyden mixing:
rms(total) = 0.16490E+00 rms(broyden)= 0.16488E+00
rms(prec ) = 0.22546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.1787 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3019.98300293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30609470
PAW double counting = 5570.18310785 -5508.69623060
entropy T*S EENTRO = 0.01568715
eigenvalues EBANDS = -595.72190993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09852101 eV
energy without entropy = -91.11420816 energy(sigma->0) = -91.10375006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8574992E-01 (-0.1324500E-01)
number of electron 50.0000150 magnetization
augmentation part 2.0634148 magnetization
Broyden mixing:
rms(total) = 0.43341E-01 rms(broyden)= 0.43318E-01
rms(prec ) = 0.87599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.4140 1.0903 1.0903 1.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3036.02390976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30997652
PAW double counting = 5862.08547884 -5800.65506661
entropy T*S EENTRO = 0.01576173
eigenvalues EBANDS = -580.54274456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01277109 eV
energy without entropy = -91.02853282 energy(sigma->0) = -91.01802500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1012950E-01 (-0.3949575E-02)
number of electron 50.0000149 magnetization
augmentation part 2.0541732 magnetization
Broyden mixing:
rms(total) = 0.28829E-01 rms(broyden)= 0.28818E-01
rms(prec ) = 0.53836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
2.5012 2.5012 0.9582 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3045.47191915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68176071
PAW double counting = 5878.27763694 -5816.86008883
entropy T*S EENTRO = 0.01616634
eigenvalues EBANDS = -571.44393033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00264158 eV
energy without entropy = -91.01880793 energy(sigma->0) = -91.00803036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4526195E-02 (-0.1101894E-02)
number of electron 50.0000149 magnetization
augmentation part 2.0604692 magnetization
Broyden mixing:
rms(total) = 0.14970E-01 rms(broyden)= 0.14963E-01
rms(prec ) = 0.30653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6094
2.7120 1.9896 1.6581 0.9673 1.1646 1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3047.59565571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61967991
PAW double counting = 5795.05216161 -5733.58952999
entropy T*S EENTRO = 0.01602956
eigenvalues EBANDS = -569.30758591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00716778 eV
energy without entropy = -91.02319734 energy(sigma->0) = -91.01251096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2779107E-02 (-0.2535681E-03)
number of electron 50.0000149 magnetization
augmentation part 2.0590244 magnetization
Broyden mixing:
rms(total) = 0.85206E-02 rms(broyden)= 0.85193E-02
rms(prec ) = 0.18901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7331
3.4114 2.4486 2.0651 1.1380 1.1380 0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3050.37484045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72276021
PAW double counting = 5818.96895056 -5757.50776428
entropy T*S EENTRO = 0.01610216
eigenvalues EBANDS = -566.63288782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00994689 eV
energy without entropy = -91.02604904 energy(sigma->0) = -91.01531427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3818767E-02 (-0.1215314E-03)
number of electron 50.0000149 magnetization
augmentation part 2.0589962 magnetization
Broyden mixing:
rms(total) = 0.57754E-02 rms(broyden)= 0.57742E-02
rms(prec ) = 0.10650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
3.7662 2.5460 2.0794 0.9258 1.1511 1.1511 1.2176 1.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3051.97688091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72644560
PAW double counting = 5809.79615169 -5748.32751089
entropy T*S EENTRO = 0.01610548
eigenvalues EBANDS = -565.04580937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01376565 eV
energy without entropy = -91.02987113 energy(sigma->0) = -91.01913414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3472921E-02 (-0.8669368E-04)
number of electron 50.0000149 magnetization
augmentation part 2.0584980 magnetization
Broyden mixing:
rms(total) = 0.41592E-02 rms(broyden)= 0.41571E-02
rms(prec ) = 0.68646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
5.0998 2.6517 2.2394 0.9288 1.2020 1.1241 1.1241 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3052.62080851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73067360
PAW double counting = 5813.74544130 -5752.27923397
entropy T*S EENTRO = 0.01603484
eigenvalues EBANDS = -564.40707858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01723857 eV
energy without entropy = -91.03327342 energy(sigma->0) = -91.02258352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.1428939E-02 (-0.2997318E-04)
number of electron 50.0000149 magnetization
augmentation part 2.0576355 magnetization
Broyden mixing:
rms(total) = 0.34386E-02 rms(broyden)= 0.34377E-02
rms(prec ) = 0.50516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
5.6537 2.6424 2.4050 1.6559 0.9568 0.9568 1.0841 1.0841 1.0001 1.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3052.93511592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73994281
PAW double counting = 5819.12750081 -5757.66316593
entropy T*S EENTRO = 0.01608415
eigenvalues EBANDS = -564.10164618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01866751 eV
energy without entropy = -91.03475166 energy(sigma->0) = -91.02402890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1288067E-02 (-0.2174745E-04)
number of electron 50.0000149 magnetization
augmentation part 2.0579110 magnetization
Broyden mixing:
rms(total) = 0.17844E-02 rms(broyden)= 0.17830E-02
rms(prec ) = 0.28839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
6.8390 3.0312 2.4840 2.0333 1.1491 1.1491 0.9378 1.0434 1.0434 0.9876
0.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3052.97321686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73627866
PAW double counting = 5817.33030313 -5755.86578119
entropy T*S EENTRO = 0.01609057
eigenvalues EBANDS = -564.06136264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01995558 eV
energy without entropy = -91.03604615 energy(sigma->0) = -91.02531910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8031833E-03 (-0.1039075E-04)
number of electron 50.0000149 magnetization
augmentation part 2.0585071 magnetization
Broyden mixing:
rms(total) = 0.11595E-02 rms(broyden)= 0.11588E-02
rms(prec ) = 0.16507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9728
7.0074 3.3420 2.5243 2.1619 1.5278 1.1223 1.1223 0.9168 0.9884 0.9884
0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3052.84411060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72688021
PAW double counting = 5815.06199789 -5753.59631219
entropy T*S EENTRO = 0.01607153
eigenvalues EBANDS = -564.18301834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02075876 eV
energy without entropy = -91.03683029 energy(sigma->0) = -91.02611594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3152378E-03 (-0.3002405E-05)
number of electron 50.0000149 magnetization
augmentation part 2.0585122 magnetization
Broyden mixing:
rms(total) = 0.73299E-03 rms(broyden)= 0.73275E-03
rms(prec ) = 0.96204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0620
7.4647 4.1519 2.5687 2.5687 1.7379 0.9971 0.9971 1.1656 1.1656 1.0675
1.0675 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3052.82850255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72609934
PAW double counting = 5815.02207873 -5753.55633246
entropy T*S EENTRO = 0.01606899
eigenvalues EBANDS = -564.19821880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02107400 eV
energy without entropy = -91.03714300 energy(sigma->0) = -91.02643033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1346856E-03 (-0.1769270E-05)
number of electron 50.0000149 magnetization
augmentation part 2.0583196 magnetization
Broyden mixing:
rms(total) = 0.30872E-03 rms(broyden)= 0.30839E-03
rms(prec ) = 0.42593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0339
7.6390 4.3951 2.6830 2.3016 1.9272 1.0203 1.0203 1.1678 1.1678 1.1239
1.1239 0.9717 0.9717 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3052.83175557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72668894
PAW double counting = 5815.79430699 -5754.32890588
entropy T*S EENTRO = 0.01607175
eigenvalues EBANDS = -564.19534765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02120869 eV
energy without entropy = -91.03728043 energy(sigma->0) = -91.02656594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2494232E-04 (-0.2810927E-06)
number of electron 50.0000149 magnetization
augmentation part 2.0582963 magnetization
Broyden mixing:
rms(total) = 0.11239E-03 rms(broyden)= 0.11232E-03
rms(prec ) = 0.18662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0930
7.8128 4.7670 2.7306 2.7306 2.1970 1.6859 1.0124 1.0124 1.1818 1.1818
1.1251 1.1251 0.9307 0.9509 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3052.83553477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72715276
PAW double counting = 5816.15999720 -5754.69463336
entropy T*S EENTRO = 0.01607315
eigenvalues EBANDS = -564.19202136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02123363 eV
energy without entropy = -91.03730677 energy(sigma->0) = -91.02659134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2628390E-04 (-0.5013763E-06)
number of electron 50.0000149 magnetization
augmentation part 2.0583110 magnetization
Broyden mixing:
rms(total) = 0.20725E-03 rms(broyden)= 0.20715E-03
rms(prec ) = 0.26174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0440
7.9164 4.8902 2.9681 2.6001 2.0859 1.8680 1.0364 1.0364 1.1346 1.1346
1.1179 1.1179 0.9761 0.9761 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3052.82882097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72684013
PAW double counting = 5815.94478687 -5754.47941936
entropy T*S EENTRO = 0.01607367
eigenvalues EBANDS = -564.19845301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02125991 eV
energy without entropy = -91.03733359 energy(sigma->0) = -91.02661780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1004488E-05 (-0.5900227E-07)
number of electron 50.0000149 magnetization
augmentation part 2.0583110 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.16258155
-Hartree energ DENC = -3052.83242308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72698782
PAW double counting = 5815.96914108 -5754.50379551
entropy T*S EENTRO = 0.01607271
eigenvalues EBANDS = -564.19497668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02126092 eV
energy without entropy = -91.03733363 energy(sigma->0) = -91.02661849
--------------------------------------------------------------------------------------------------------
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 -79.5995 2 -79.7528 3 -79.6642 4 -79.5958 5 -93.0984
6 -93.1345 7 -93.1559 8 -93.2400 9 -39.6092 10 -39.5878
11 -39.6546 12 -39.5908 13 -39.7111 14 -39.6721 15 -40.3480
16 -39.9878 17 -39.7595 18 -40.3755
E-fermi : -5.7100 XC(G=0): -2.5946 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2660 2.00000
2 -23.8284 2.00000
3 -23.5941 2.00000
4 -23.1132 2.00000
5 -14.2458 2.00000
6 -13.0977 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.665 -16.743 -0.043 -0.021 0.001 0.054 0.026 -0.001
-16.743 20.543 0.055 0.027 -0.001 -0.069 -0.034 0.002
-0.043 0.055 -10.230 0.013 -0.037 12.634 -0.017 0.050
-0.021 0.027 0.013 -10.237 0.064 -0.017 12.642 -0.085
0.001 -0.001 -0.037 0.064 -10.324 0.050 -0.085 12.760
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0.026 -0.034 -0.017 12.642 -0.085 0.023 -15.533 0.114
-0.001 0.002 0.050 -0.085 12.760 -0.067 0.114 -15.690
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.152 0.069 -0.002 0.061 0.028 -0.001
0.573 0.140 0.140 0.068 -0.004 0.028 0.013 -0.001
0.152 0.140 2.269 -0.027 0.074 0.280 -0.018 0.051
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-0.001 -0.001 0.051 -0.087 0.408 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 48.81481 1251.45373 -217.10808 -84.48194 -49.60487 -733.16791
Hartree 772.23288 1696.91328 583.68532 -60.49914 -39.98631 -478.47469
E(xc) -204.46833 -203.92348 -204.55906 -0.09675 -0.08812 -0.65209
Local -1402.31212 -3508.57327 -950.89967 142.80715 88.09500 1189.15648
n-local 13.88295 14.55214 15.59069 0.50974 0.85648 0.10257
augment 7.73090 7.03868 7.75868 0.02697 -0.06440 0.79207
Kinetic 752.15175 734.74933 752.64320 0.78365 1.44225 25.21945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4341004 -0.2565283 -5.3558569 -0.9503264 0.6500287 2.9758892
in kB -7.1042152 -0.4110038 -8.5810326 -1.5225915 1.0414612 4.7679022
external PRESSURE = -5.3654172 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
-----------------------------------------------------------------------------------------------
-.333E+02 0.193E+03 0.616E+02 0.337E+02 -.211E+03 -.702E+02 -.610E+00 0.176E+02 0.874E+01 0.149E-03 0.116E-04 0.204E-03
-.112E+03 -.368E+02 0.169E+03 0.112E+03 0.364E+02 -.187E+03 0.116E+00 -.290E+00 0.185E+02 0.154E-03 0.895E-04 -.643E-04
0.653E+02 0.591E+02 -.187E+03 -.592E+02 -.636E+02 0.205E+03 -.603E+01 0.419E+01 -.178E+02 -.148E-03 -.804E-04 0.355E-03
0.932E+02 -.156E+03 0.149E+02 -.104E+03 0.166E+03 -.229E+02 0.108E+02 -.998E+01 0.766E+01 -.170E-03 0.461E-03 -.175E-04
0.115E+03 0.144E+03 -.205E+02 -.117E+03 -.146E+03 0.207E+02 0.252E+01 0.151E+01 -.447E+00 -.440E-03 0.104E-03 0.484E-03
-.173E+03 0.735E+02 0.421E+02 0.176E+03 -.751E+02 -.411E+02 -.272E+01 0.145E+01 -.907E+00 0.439E-03 0.227E-03 -.932E-04
0.109E+03 -.954E+02 -.128E+03 -.111E+03 0.945E+02 0.132E+03 0.239E+01 0.948E+00 -.444E+01 0.217E-03 0.458E-04 -.239E-03
-.661E+02 -.154E+03 0.555E+02 0.716E+02 0.156E+03 -.566E+02 -.641E+01 -.277E+01 0.229E+01 -.353E-03 0.879E-04 0.261E-03
0.879E+01 0.407E+02 -.314E+02 -.873E+01 -.431E+02 0.332E+02 -.645E-01 0.246E+01 -.198E+01 -.374E-04 -.420E-04 0.349E-04
0.457E+02 0.165E+02 0.256E+02 -.480E+02 -.167E+02 -.274E+02 0.242E+01 0.105E+00 0.192E+01 -.498E-04 -.138E-04 0.270E-04
-.309E+02 0.259E+02 0.375E+02 0.321E+02 -.272E+02 -.399E+02 -.127E+01 0.159E+01 0.241E+01 0.462E-04 -.236E-04 -.318E-04
-.457E+02 0.651E+01 -.284E+02 0.477E+02 -.628E+01 0.307E+02 -.203E+01 -.176E+00 -.234E+01 0.466E-04 0.812E-05 0.255E-04
0.511E+02 -.118E+02 -.130E+02 -.543E+02 0.122E+02 0.127E+02 0.318E+01 -.123E+00 -.151E+00 -.233E-04 -.527E-05 0.357E-04
-.416E+01 -.220E+02 -.494E+02 0.545E+01 0.233E+02 0.522E+02 -.104E+01 -.950E+00 -.289E+01 0.454E-05 0.170E-04 0.265E-04
0.723E+01 -.164E+02 0.305E+02 -.650E+01 0.174E+02 -.350E+02 -.829E+00 -.833E+00 0.475E+01 0.272E-04 -.281E-05 0.529E-04
-.510E+01 -.318E+02 0.438E+02 0.451E+01 0.338E+02 -.470E+02 -.173E-01 -.159E+01 0.297E+01 0.966E-05 0.430E-04 -.124E-04
-.398E+02 -.328E+02 -.202E+02 0.424E+02 0.344E+02 0.225E+02 -.219E+01 -.150E+01 -.198E+01 -.320E-04 0.254E-04 0.125E-04
0.159E+02 -.145E+02 -.139E+02 -.167E+02 0.138E+02 0.183E+02 0.902E+00 0.860E+00 -.476E+01 0.361E-04 -.101E-04 0.156E-04
-----------------------------------------------------------------------------------------------
0.847E+00 -.125E+02 -.116E+02 0.675E-13 -.604E-13 0.142E-13 -.849E+00 0.125E+02 0.116E+02 -.123E-03 0.943E-03 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71161 2.19727 4.89279 -0.239680 -0.130834 0.167921
5.53705 4.57942 3.98630 0.343209 -0.604541 -0.089926
3.29830 3.59394 6.72365 0.089864 -0.350375 0.070677
3.65084 5.90419 5.41967 0.366113 0.051228 -0.274761
3.34396 2.23469 5.81603 0.085222 -0.301929 -0.221367
6.01796 3.06524 4.42023 0.090092 -0.138943 0.047336
2.94030 5.18896 6.74601 0.290541 0.035381 -0.378664
5.05070 6.05720 4.46449 -0.902597 -0.402730 1.122022
3.37131 1.06838 6.74852 -0.007354 0.092307 -0.105817
2.16512 2.18890 4.88931 0.115998 -0.001103 0.122294
6.62172 2.32937 3.26515 -0.106570 0.264834 0.062324
6.99572 3.16083 5.54974 -0.059732 0.047411 -0.068430
1.45812 5.28001 6.77521 -0.048027 0.302655 -0.376436
3.44225 5.66216 8.05694 0.242851 0.318036 -0.069003
3.30650 8.43151 4.14322 -0.100739 0.087947 0.342717
4.99347 6.77097 3.19355 -0.607541 0.402715 -0.269547
6.02381 6.71013 5.33749 0.411928 0.175012 0.317257
3.17211 8.30203 4.88227 0.036422 0.152931 -0.398598
-----------------------------------------------------------------------------------
total drift: -0.002794 -0.001006 0.001635
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0212609170 eV
energy without entropy= -91.0373336260 energy(sigma->0) = -91.02661849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.236 2.980 0.005 4.221
3 1.237 2.982 0.005 4.224
4 1.233 2.947 0.004 4.184
5 0.671 0.953 0.305 1.929
6 0.670 0.953 0.305 1.929
7 0.671 0.951 0.302 1.924
8 0.674 0.951 0.295 1.919
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.155 0.001 0.000 0.156
17 0.156 0.001 0.000 0.156
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.70 1.23 26.08
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 156.162
User time (sec): 155.298
System time (sec): 0.864
Elapsed time (sec): 156.320
Maximum memory used (kb): 886376.
Average memory used (kb): N/A
Minor page faults: 177327
Major page faults: 0
Voluntary context switches: 2898