./iterations/neb0_image09_iter228_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 07:08:14
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 0.215 0.494- 6 1.64 5 1.65
2 0.570 0.452 0.404- 8 1.64 6 1.65
3 0.322 0.349 0.676- 5 1.65 7 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.097 0.671- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.298 0.556- 6 1.49
13 0.155 0.543 0.659- 7 1.49
14 0.358 0.568 0.799- 7 1.49
15 0.316 0.914 0.432- 18 0.76
16 0.474 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.281 0.858 0.468- 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)
0.472288770 0.215132030 0.493788210
0.570282740 0.451660550 0.403614800
0.322493960 0.349162540 0.676211490
0.375785490 0.579071850 0.543181620
0.333180360 0.214907600 0.581662410
0.606274010 0.296486050 0.445142160
0.300263560 0.512400320 0.672967200
0.511519590 0.596952290 0.452755120
0.334281570 0.096622380 0.671258890
0.218804700 0.211441030 0.486290330
0.659137860 0.228664760 0.324193440
0.705691760 0.298048860 0.556410680
0.155370860 0.543017360 0.659358270
0.357924790 0.567718710 0.798537910
0.316491580 0.913590240 0.431632230
0.474293330 0.673336530 0.331127800
0.614906690 0.666642980 0.534480570
0.281094510 0.857661890 0.468444500
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)
0.47228877 0.21513203 0.49378821
0.57028274 0.45166055 0.40361480
0.32249396 0.34916254 0.67621149
0.37578549 0.57907185 0.54318162
0.33318036 0.21490760 0.58166241
0.60627401 0.29648605 0.44514216
0.30026356 0.51240032 0.67296720
0.51151959 0.59695229 0.45275512
0.33428157 0.09662238 0.67125889
0.21880470 0.21144103 0.48629033
0.65913786 0.22866476 0.32419344
0.70569176 0.29804886 0.55641068
0.15537086 0.54301736 0.65935827
0.35792479 0.56771871 0.79853791
0.31649158 0.91359024 0.43163223
0.47429333 0.67333653 0.33112780
0.61490669 0.66664298 0.53448057
0.28109451 0.85766189 0.46844450
position of ions in cartesian coordinates (Angst):
4.72288770 2.15132030 4.93788210
5.70282740 4.51660550 4.03614800
3.22493960 3.49162540 6.76211490
3.75785490 5.79071850 5.43181620
3.33180360 2.14907600 5.81662410
6.06274010 2.96486050 4.45142160
3.00263560 5.12400320 6.72967200
5.11519590 5.96952290 4.52755120
3.34281570 0.96622380 6.71258890
2.18804700 2.11441030 4.86290330
6.59137860 2.28664760 3.24193440
7.05691760 2.98048860 5.56410680
1.55370860 5.43017360 6.59358270
3.57924790 5.67718710 7.98537910
3.16491580 9.13590240 4.31632230
4.74293330 6.73336530 3.31127800
6.14906690 6.66642980 5.34480570
2.81094510 8.57661890 4.68444500
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 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) : 0.3739633E+03 (-0.1427999E+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 = 1065.46881193
-Hartree energ DENC = -2857.12751066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04037414
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033445
eigenvalues EBANDS = -267.16350218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.96332568 eV
energy without entropy = 373.94299123 energy(sigma->0) = 373.95654753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706689E+03 (-0.3580708E+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 = 1065.46881193
-Hartree energ DENC = -2857.12751066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04037414
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148046
eigenvalues EBANDS = -637.81356068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29441319 eV
energy without entropy = 3.29293273 energy(sigma->0) = 3.29391970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000112E+03 (-0.9968200E+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 = 1065.46881193
-Hartree energ DENC = -2857.12751066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04037414
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01435622
eigenvalues EBANDS = -737.83765708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71680746 eV
energy without entropy = -96.73116368 energy(sigma->0) = -96.72159287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4532774E+01 (-0.4522103E+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 = 1065.46881193
-Hartree energ DENC = -2857.12751066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04037414
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01773447
eigenvalues EBANDS = -742.37380977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24958190 eV
energy without entropy = -101.26731637 energy(sigma->0) = -101.25549339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8907521E-01 (-0.8903436E-01)
number of electron 49.9999928 magnetization
augmentation part 2.7009875 magnetization
Broyden mixing:
rms(total) = 0.22684E+01 rms(broyden)= 0.22675E+01
rms(prec ) = 0.27718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -2857.12751066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04037414
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01738909
eigenvalues EBANDS = -742.46253961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33865711 eV
energy without entropy = -101.35604620 energy(sigma->0) = -101.34445348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8665229E+01 (-0.3098682E+01)
number of electron 49.9999937 magnetization
augmentation part 2.1315090 magnetization
Broyden mixing:
rms(total) = 0.11892E+01 rms(broyden)= 0.11888E+01
rms(prec ) = 0.13213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -2959.09671558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88044810
PAW double counting = 3155.17570436 -3093.56819571
entropy T*S EENTRO = 0.01742498
eigenvalues EBANDS = -637.18605762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67342834 eV
energy without entropy = -92.69085332 energy(sigma->0) = -92.67923667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8644137E+00 (-0.1716916E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0460207 magnetization
Broyden mixing:
rms(total) = 0.47938E+00 rms(broyden)= 0.47932E+00
rms(prec ) = 0.58293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1142 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -2985.35486699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05611528
PAW double counting = 4867.05398685 -4805.56972111
entropy T*S EENTRO = 0.01524595
eigenvalues EBANDS = -612.11373780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80901468 eV
energy without entropy = -91.82426064 energy(sigma->0) = -91.81409667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3750529E+00 (-0.5448709E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0648947 magnetization
Broyden mixing:
rms(total) = 0.16230E+00 rms(broyden)= 0.16229E+00
rms(prec ) = 0.22105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1940 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3000.92233701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36046840
PAW double counting = 5637.38927134 -5575.91713548
entropy T*S EENTRO = 0.01393452
eigenvalues EBANDS = -597.46212670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43396180 eV
energy without entropy = -91.44789632 energy(sigma->0) = -91.43860664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8072488E-01 (-0.1317520E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0670669 magnetization
Broyden mixing:
rms(total) = 0.42158E-01 rms(broyden)= 0.42137E-01
rms(prec ) = 0.84793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
2.4295 1.0967 1.0967 1.6672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3016.61388095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36378203
PAW double counting = 5937.79148198 -5876.37251233
entropy T*S EENTRO = 0.01389269
eigenvalues EBANDS = -582.63996347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35323692 eV
energy without entropy = -91.36712961 energy(sigma->0) = -91.35786782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8105817E-02 (-0.4372557E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0564922 magnetization
Broyden mixing:
rms(total) = 0.29908E-01 rms(broyden)= 0.29896E-01
rms(prec ) = 0.52800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
2.4718 2.4718 0.9446 1.1550 1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3026.32656035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74672034
PAW double counting = 5951.13403947 -5889.73019683
entropy T*S EENTRO = 0.01422369
eigenvalues EBANDS = -573.28732056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34513110 eV
energy without entropy = -91.35935479 energy(sigma->0) = -91.34987233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4329452E-02 (-0.1156531E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0632639 magnetization
Broyden mixing:
rms(total) = 0.13081E-01 rms(broyden)= 0.13074E-01
rms(prec ) = 0.29078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
2.7979 1.9373 1.9373 0.9492 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3027.62334442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66296125
PAW double counting = 5874.68653937 -5813.23770414
entropy T*S EENTRO = 0.01418098
eigenvalues EBANDS = -571.95605672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34946055 eV
energy without entropy = -91.36364153 energy(sigma->0) = -91.35418754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3266573E-02 (-0.2839124E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0638705 magnetization
Broyden mixing:
rms(total) = 0.10745E-01 rms(broyden)= 0.10744E-01
rms(prec ) = 0.18916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7554
3.4901 2.5314 2.0112 1.1435 1.1435 0.9842 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3030.61749218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75943079
PAW double counting = 5889.31880586 -5827.86596074
entropy T*S EENTRO = 0.01414051
eigenvalues EBANDS = -569.06561450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35272713 eV
energy without entropy = -91.36686763 energy(sigma->0) = -91.35744063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3449876E-02 (-0.1167400E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0619786 magnetization
Broyden mixing:
rms(total) = 0.43032E-02 rms(broyden)= 0.43012E-02
rms(prec ) = 0.89084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
4.2905 2.5365 2.1625 1.3627 0.9454 1.0693 1.1657 1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3032.11649235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77047675
PAW double counting = 5888.10803336 -5826.65530933
entropy T*S EENTRO = 0.01418666
eigenvalues EBANDS = -567.58103523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35617700 eV
energy without entropy = -91.37036367 energy(sigma->0) = -91.36090589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3238707E-02 (-0.7223114E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0610015 magnetization
Broyden mixing:
rms(total) = 0.38534E-02 rms(broyden)= 0.38506E-02
rms(prec ) = 0.60626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
5.3286 2.6566 2.2567 1.4122 0.9251 1.1127 1.1127 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3032.82029149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78045882
PAW double counting = 5894.98513138 -5833.53454919
entropy T*S EENTRO = 0.01423383
eigenvalues EBANDS = -566.88836220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35941571 eV
energy without entropy = -91.37364954 energy(sigma->0) = -91.36416032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1292392E-02 (-0.1349858E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0608070 magnetization
Broyden mixing:
rms(total) = 0.32202E-02 rms(broyden)= 0.32199E-02
rms(prec ) = 0.47002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9882
6.2969 2.8644 2.3704 1.9343 1.1703 1.1703 0.9419 0.9419 1.0957 1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3032.95413557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78209822
PAW double counting = 5895.51048168 -5834.06047675
entropy T*S EENTRO = 0.01420974
eigenvalues EBANDS = -566.75684854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36070810 eV
energy without entropy = -91.37491784 energy(sigma->0) = -91.36544468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1496769E-02 (-0.3224885E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0619445 magnetization
Broyden mixing:
rms(total) = 0.17011E-02 rms(broyden)= 0.16987E-02
rms(prec ) = 0.24679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0323
6.8820 3.2547 2.5696 2.0163 1.3262 1.1524 1.1524 0.9420 0.9420 1.0587
1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3032.84651630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76947086
PAW double counting = 5890.21684560 -5828.76445569
entropy T*S EENTRO = 0.01418998
eigenvalues EBANDS = -566.85570244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36220487 eV
energy without entropy = -91.37639485 energy(sigma->0) = -91.36693486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4412370E-03 (-0.6741573E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0619829 magnetization
Broyden mixing:
rms(total) = 0.12141E-02 rms(broyden)= 0.12137E-02
rms(prec ) = 0.15749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0609
7.0189 3.7042 2.7244 2.3376 1.7457 1.0691 1.0691 1.1000 1.1000 0.9203
0.9707 0.9707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3032.85266135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76926603
PAW double counting = 5890.44806550 -5828.99603690
entropy T*S EENTRO = 0.01420834
eigenvalues EBANDS = -566.84945086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36264611 eV
energy without entropy = -91.37685445 energy(sigma->0) = -91.36738222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2420264E-03 (-0.4141927E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0618063 magnetization
Broyden mixing:
rms(total) = 0.89083E-03 rms(broyden)= 0.89052E-03
rms(prec ) = 0.10872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0678
7.3572 4.2690 2.7040 2.4317 1.8135 0.9699 0.9699 1.1710 1.1710 1.1030
1.1030 0.9249 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3032.82851814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76841634
PAW double counting = 5890.37761291 -5828.92575718
entropy T*S EENTRO = 0.01421029
eigenvalues EBANDS = -566.87281548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36288813 eV
energy without entropy = -91.37709843 energy(sigma->0) = -91.36762490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3885329E-04 (-0.6916669E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0616376 magnetization
Broyden mixing:
rms(total) = 0.42085E-03 rms(broyden)= 0.42066E-03
rms(prec ) = 0.55882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0488
7.5631 4.3763 2.7526 2.3944 1.8617 1.0555 1.0555 1.2181 1.2181 1.1432
1.1432 0.9661 0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3032.83918898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76928867
PAW double counting = 5891.33947259 -5829.88796522
entropy T*S EENTRO = 0.01420780
eigenvalues EBANDS = -566.86270498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36292699 eV
energy without entropy = -91.37713479 energy(sigma->0) = -91.36766292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2976625E-04 (-0.7222171E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0616764 magnetization
Broyden mixing:
rms(total) = 0.18166E-03 rms(broyden)= 0.18114E-03
rms(prec ) = 0.25220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0306
7.8103 4.5811 2.6186 2.6186 1.9259 1.5440 1.0329 1.0329 1.1556 1.1556
1.1196 1.1196 0.9140 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3032.83301495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76910175
PAW double counting = 5891.26792852 -5829.81634930
entropy T*S EENTRO = 0.01420330
eigenvalues EBANDS = -566.86878920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36295675 eV
energy without entropy = -91.37716005 energy(sigma->0) = -91.36769119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1172614E-04 (-0.2137237E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0616680 magnetization
Broyden mixing:
rms(total) = 0.23847E-03 rms(broyden)= 0.23844E-03
rms(prec ) = 0.30287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0060
7.9092 4.6739 2.6785 2.6785 1.9132 1.9132 1.0564 1.0564 1.1244 1.1244
0.9303 0.9303 1.0255 1.0255 1.0282 1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3032.83357661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76916145
PAW double counting = 5891.39728135 -5829.94577823
entropy T*S EENTRO = 0.01420349
eigenvalues EBANDS = -566.86822306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36296848 eV
energy without entropy = -91.37717197 energy(sigma->0) = -91.36770298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4355078E-05 (-0.5062958E-07)
number of electron 49.9999939 magnetization
augmentation part 2.0616680 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46881193
-Hartree energ DENC = -3032.83283502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76909711
PAW double counting = 5891.46346521 -5830.01196011
entropy T*S EENTRO = 0.01420427
eigenvalues EBANDS = -566.86890743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36297284 eV
energy without entropy = -91.37717711 energy(sigma->0) = -91.36770759
--------------------------------------------------------------------------------------------------------
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 -79.7022 2 -79.7054 3 -79.7409 4 -79.7626 5 -93.1507
6 -93.1427 7 -93.1895 8 -93.1351 9 -39.6852 10 -39.6569
11 -39.6847 12 -39.6374 13 -39.7150 14 -39.7151 15 -40.3802
16 -39.6601 17 -39.6504 18 -40.3838
E-fermi : -5.7129 XC(G=0): -2.6026 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.683 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.765 20.572 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.002 -0.037 0.064 -10.349 0.050 -0.086 12.795
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0.024 -0.030 -0.017 12.668 -0.086 0.023 -15.568 0.115
-0.002 0.003 0.050 -0.086 12.795 -0.067 0.115 -15.739
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.136 0.064 -0.006 0.055 0.026 -0.003
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0.136 0.126 2.260 -0.029 0.074 0.276 -0.018 0.051
0.064 0.061 -0.029 2.295 -0.123 -0.018 0.289 -0.087
-0.006 -0.006 0.074 -0.123 2.468 0.051 -0.087 0.415
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-0.003 -0.001 0.051 -0.087 0.415 0.014 -0.024 0.078
------------------------ 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 122.13483 1227.28632 -283.95445 -34.95207 -36.39487 -735.37280
Hartree 820.51876 1676.56510 535.74939 -31.75816 -23.39580 -474.45971
E(xc) -204.52529 -203.92702 -204.77527 0.05519 -0.09131 -0.66709
Local -1521.49218 -3461.40856 -841.22664 68.99361 56.39992 1184.03310
n-local 14.91225 14.07634 15.34654 -0.40108 0.36973 0.98318
augment 7.62964 6.96746 7.95059 0.00181 0.04379 0.80331
Kinetic 750.24542 729.85729 760.21863 -2.00281 3.13340 24.51133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0435134 -3.0500088 -3.1581510 -0.0635085 0.0648576 -0.1686913
in kB -4.8762482 -4.8866550 -5.0599180 -0.1017519 0.1039134 -0.2702734
external PRESSURE = -4.9409404 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.182E+03 0.579E+02 0.351E+02 -.198E+03 -.656E+02 -.797E+00 0.159E+02 0.774E+01 0.718E-04 0.205E-03 0.209E-03
-.128E+03 -.444E+02 0.161E+03 0.133E+03 0.461E+02 -.179E+03 -.443E+01 -.174E+01 0.181E+02 0.133E-03 0.230E-03 -.442E-03
0.829E+02 0.573E+02 -.188E+03 -.806E+02 -.629E+02 0.207E+03 -.231E+01 0.571E+01 -.192E+02 -.377E-04 0.240E-05 0.629E-03
0.880E+02 -.157E+03 0.152E+02 -.100E+03 0.167E+03 -.230E+02 0.120E+02 -.967E+01 0.791E+01 -.791E-05 0.228E-03 0.634E-04
0.113E+03 0.139E+03 -.176E+02 -.116E+03 -.141E+03 0.174E+02 0.270E+01 0.236E+01 0.766E-01 -.707E-03 0.270E-03 0.765E-03
-.166E+03 0.802E+02 0.405E+02 0.169E+03 -.815E+02 -.405E+02 -.329E+01 0.134E+01 -.527E-01 0.571E-03 0.769E-03 -.353E-03
0.106E+03 -.908E+02 -.131E+03 -.108E+03 0.926E+02 0.134E+03 0.172E+01 -.184E+01 -.219E+01 0.154E-03 -.228E-03 0.111E-04
-.763E+02 -.154E+03 0.593E+02 0.778E+02 0.157E+03 -.599E+02 -.146E+01 -.298E+01 0.612E+00 -.460E-04 -.262E-03 -.349E-04
0.918E+01 0.409E+02 -.309E+02 -.915E+01 -.435E+02 0.328E+02 -.254E-01 0.257E+01 -.194E+01 -.585E-04 -.528E-04 0.719E-04
0.451E+02 0.153E+02 0.270E+02 -.476E+02 -.154E+02 -.290E+02 0.242E+01 0.844E-01 0.203E+01 -.748E-04 -.627E-06 0.294E-04
-.290E+02 0.258E+02 0.398E+02 0.302E+02 -.272E+02 -.424E+02 -.114E+01 0.147E+01 0.263E+01 0.594E-04 0.401E-05 -.854E-04
-.453E+02 0.888E+01 -.282E+02 0.474E+02 -.886E+01 0.305E+02 -.210E+01 -.276E-01 -.233E+01 0.621E-04 0.469E-04 0.349E-04
0.506E+02 -.168E+02 -.878E+01 -.537E+02 0.174E+02 0.850E+01 0.311E+01 -.659E+00 0.298E+00 -.679E-05 -.777E-05 0.509E-04
-.635E+01 -.236E+02 -.486E+02 0.757E+01 0.248E+02 0.513E+02 -.123E+01 -.118E+01 -.269E+01 0.111E-04 0.165E-04 0.355E-04
0.152E+00 -.129E+02 0.192E+02 0.206E+01 0.164E+02 -.215E+02 -.232E+01 -.364E+01 0.243E+01 0.269E-04 -.361E-04 0.300E-04
0.320E+01 -.321E+02 0.429E+02 -.400E+01 0.337E+02 -.455E+02 0.820E+00 -.166E+01 0.265E+01 0.192E-04 0.218E-04 -.311E-04
-.389E+02 -.330E+02 -.184E+02 0.411E+02 0.345E+02 0.201E+02 -.218E+01 -.148E+01 -.172E+01 -.319E-04 0.101E-05 0.413E-05
0.218E+02 0.740E+01 -.317E+01 -.241E+02 -.109E+02 0.547E+01 0.232E+01 0.368E+01 -.240E+01 0.554E-04 0.470E-05 0.267E-04
-----------------------------------------------------------------------------------------------
-.386E+01 -.827E+01 -.120E+02 0.817E-13 -.373E-13 -.435E-13 0.384E+01 0.825E+01 0.120E+02 0.193E-03 0.121E-02 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72289 2.15132 4.93788 -0.067932 0.000141 0.051603
5.70283 4.51661 4.03615 -0.008082 -0.092777 0.033661
3.22494 3.49163 6.76211 0.000106 0.104457 0.009403
3.75785 5.79072 5.43182 -0.085278 -0.040289 0.054338
3.33180 2.14908 5.81662 0.050445 -0.029403 -0.052469
6.06274 2.96486 4.45142 0.024715 0.042580 -0.013213
3.00264 5.12400 6.72967 0.006733 -0.038210 -0.002318
5.11520 5.96952 4.52755 0.070159 0.057785 -0.063476
3.34282 0.96622 6.71259 0.008062 0.012012 0.016216
2.18805 2.11441 4.86290 -0.005655 0.000068 0.005629
6.59138 2.28665 3.24193 -0.000614 0.000023 0.002518
7.05692 2.98049 5.56411 -0.015538 -0.005298 -0.015985
1.55371 5.43017 6.59358 0.002827 -0.007062 0.012692
3.57925 5.67719 7.98538 -0.012340 -0.022542 -0.012424
3.16492 9.13590 4.31632 -0.098748 -0.144734 0.085515
4.74293 6.73337 3.31128 0.027647 0.007611 0.004532
6.14907 6.66643 5.34481 0.009408 -0.002468 -0.015372
2.81095 8.57662 4.68444 0.094085 0.158106 -0.100850
-----------------------------------------------------------------------------------
total drift: -0.020725 -0.019625 0.022999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3629728353 eV
energy without entropy= -91.3771771099 energy(sigma->0) = -91.36770759
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.672 0.954 0.304 1.931
6 0.671 0.955 0.306 1.932
7 0.673 0.955 0.304 1.932
8 0.672 0.957 0.308 1.938
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 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.307
User time (sec): 157.451
System time (sec): 0.856
Elapsed time (sec): 158.569
Maximum memory used (kb): 885440.
Average memory used (kb): N/A
Minor page faults: 176114
Major page faults: 0
Voluntary context switches: 3598