iterations/neb0_image07_iter157_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 03:48:40
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 0.242 0.492- 6 1.64 5 1.65
2 0.600 0.467 0.419- 6 1.64 8 1.66
3 0.307 0.348 0.681- 5 1.65 7 1.65
4 0.354 0.546 0.508- 7 1.65 8 1.65
5 0.332 0.222 0.578- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.616 0.307 0.451- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.291 0.511 0.657- 13 1.50 14 1.50 4 1.65 3 1.65
8 0.496 0.595 0.440- 17 1.48 16 1.49 4 1.65 2 1.66
9 0.341 0.100 0.661- 5 1.48
10 0.221 0.215 0.479- 5 1.49
11 0.664 0.235 0.330- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.146 0.549 0.658- 7 1.50
14 0.371 0.587 0.759- 7 1.50
15 0.349 0.889 0.490- 18 0.75
16 0.451 0.657 0.312- 8 1.49
17 0.568 0.691 0.527- 8 1.48
18 0.318 0.830 0.524- 15 0.75
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)
0.471283390 0.241603410 0.491873830
0.599879700 0.467314240 0.419337020
0.307209680 0.348057960 0.681447920
0.354125460 0.546001040 0.508423110
0.332088670 0.222018220 0.577765920
0.615923410 0.307038090 0.451441760
0.291345980 0.510904790 0.656715620
0.495929470 0.595129880 0.440014010
0.340969080 0.100150010 0.661118780
0.221309440 0.214697710 0.478993460
0.664185270 0.235157630 0.329977920
0.712575620 0.281751300 0.563675500
0.146031180 0.548520790 0.658284200
0.370761920 0.587091940 0.758822990
0.349277180 0.889248940 0.489513860
0.450770840 0.656987660 0.312291430
0.567986180 0.690837160 0.527039480
0.318433520 0.830007040 0.524321020
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)
0.47128339 0.24160341 0.49187383
0.59987970 0.46731424 0.41933702
0.30720968 0.34805796 0.68144792
0.35412546 0.54600104 0.50842311
0.33208867 0.22201822 0.57776592
0.61592341 0.30703809 0.45144176
0.29134598 0.51090479 0.65671562
0.49592947 0.59512988 0.44001401
0.34096908 0.10015001 0.66111878
0.22130944 0.21469771 0.47899346
0.66418527 0.23515763 0.32997792
0.71257562 0.28175130 0.56367550
0.14603118 0.54852079 0.65828420
0.37076192 0.58709194 0.75882299
0.34927718 0.88924894 0.48951386
0.45077084 0.65698766 0.31229143
0.56798618 0.69083716 0.52703948
0.31843352 0.83000704 0.52432102
position of ions in cartesian coordinates (Angst):
4.71283390 2.41603410 4.91873830
5.99879700 4.67314240 4.19337020
3.07209680 3.48057960 6.81447920
3.54125460 5.46001040 5.08423110
3.32088670 2.22018220 5.77765920
6.15923410 3.07038090 4.51441760
2.91345980 5.10904790 6.56715620
4.95929470 5.95129880 4.40014010
3.40969080 1.00150010 6.61118780
2.21309440 2.14697710 4.78993460
6.64185270 2.35157630 3.29977920
7.12575620 2.81751300 5.63675500
1.46031180 5.48520790 6.58284200
3.70761920 5.87091940 7.58822990
3.49277180 8.89248940 4.89513860
4.50770840 6.56987660 3.12291430
5.67986180 6.90837160 5.27039480
3.18433520 8.30007040 5.24321020
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3706044E+03 (-0.1431247E+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 = 1104.86719183
-Hartree energ DENC = -2897.87670703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10805426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00082204
eigenvalues EBANDS = -269.21980771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.60437138 eV
energy without entropy = 370.60354934 energy(sigma->0) = 370.60409737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3673598E+03 (-0.3548285E+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 = 1104.86719183
-Hartree energ DENC = -2897.87670703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10805426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00767558
eigenvalues EBANDS = -636.58644248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24459015 eV
energy without entropy = 3.23691457 energy(sigma->0) = 3.24203163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9951083E+02 (-0.9918423E+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 = 1104.86719183
-Hartree energ DENC = -2897.87670703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10805426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01606695
eigenvalues EBANDS = -736.10566809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26624409 eV
energy without entropy = -96.28231104 energy(sigma->0) = -96.27159974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4668684E+01 (-0.4657140E+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 = 1104.86719183
-Hartree energ DENC = -2897.87670703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10805426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01967991
eigenvalues EBANDS = -740.77796517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.93492822 eV
energy without entropy = -100.95460812 energy(sigma->0) = -100.94148818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9759019E-01 (-0.9751833E-01)
number of electron 50.0000160 magnetization
augmentation part 2.6875959 magnetization
Broyden mixing:
rms(total) = 0.22497E+01 rms(broyden)= 0.22488E+01
rms(prec ) = 0.27511E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -2897.87670703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10805426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01940068
eigenvalues EBANDS = -740.87527613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03251840 eV
energy without entropy = -101.05191908 energy(sigma->0) = -101.03898530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8541086E+01 (-0.3046620E+01)
number of electron 50.0000139 magnetization
augmentation part 2.1202611 magnetization
Broyden mixing:
rms(total) = 0.11791E+01 rms(broyden)= 0.11788E+01
rms(prec ) = 0.13106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
1.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -2998.73320221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87685468
PAW double counting = 3132.61449338 -3070.97491497
entropy T*S EENTRO = 0.02084207
eigenvalues EBANDS = -636.79784825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.49143226 eV
energy without entropy = -92.51227433 energy(sigma->0) = -92.49837962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8327077E+00 (-0.1728977E+00)
number of electron 50.0000137 magnetization
augmentation part 2.0343879 magnetization
Broyden mixing:
rms(total) = 0.47708E+00 rms(broyden)= 0.47702E+00
rms(prec ) = 0.58052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
1.1160 1.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3024.77833545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.00993416
PAW double counting = 4810.67862199 -4749.15285179
entropy T*S EENTRO = 0.01799872
eigenvalues EBANDS = -611.93643517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65872451 eV
energy without entropy = -91.67672323 energy(sigma->0) = -91.66472409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3669781E+00 (-0.5228299E-01)
number of electron 50.0000137 magnetization
augmentation part 2.0540528 magnetization
Broyden mixing:
rms(total) = 0.16440E+00 rms(broyden)= 0.16439E+00
rms(prec ) = 0.22316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.2003 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3040.08171133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.27732566
PAW double counting = 5553.10062564 -5491.58081448
entropy T*S EENTRO = 0.01516836
eigenvalues EBANDS = -597.52468331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29174644 eV
energy without entropy = -91.30691481 energy(sigma->0) = -91.29680257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8165732E-01 (-0.1296665E-01)
number of electron 50.0000136 magnetization
augmentation part 2.0560229 magnetization
Broyden mixing:
rms(total) = 0.42079E-01 rms(broyden)= 0.42058E-01
rms(prec ) = 0.84476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5608
2.4159 1.0957 1.0957 1.6361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3055.86445710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27806485
PAW double counting = 5851.29905321 -5789.83262840
entropy T*S EENTRO = 0.01432907
eigenvalues EBANDS = -582.60679377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21008913 eV
energy without entropy = -91.22441819 energy(sigma->0) = -91.21486548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8402243E-02 (-0.4013082E-02)
number of electron 50.0000136 magnetization
augmentation part 2.0461536 magnetization
Broyden mixing:
rms(total) = 0.28877E-01 rms(broyden)= 0.28867E-01
rms(prec ) = 0.52353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
2.4938 2.4938 0.9610 1.1675 1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3065.20201225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64257069
PAW double counting = 5864.01161583 -5802.55868390
entropy T*S EENTRO = 0.01441674
eigenvalues EBANDS = -573.61193703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20168688 eV
energy without entropy = -91.21610363 energy(sigma->0) = -91.20649247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4252475E-02 (-0.1130738E-02)
number of electron 50.0000136 magnetization
augmentation part 2.0527312 magnetization
Broyden mixing:
rms(total) = 0.13979E-01 rms(broyden)= 0.13972E-01
rms(prec ) = 0.29473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6093
2.7075 2.1163 1.5247 0.9656 1.1707 1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3066.93069540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57347789
PAW double counting = 5786.55053591 -5725.05309895
entropy T*S EENTRO = 0.01449645
eigenvalues EBANDS = -571.86299829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20593936 eV
energy without entropy = -91.22043581 energy(sigma->0) = -91.21077151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2478313E-02 (-0.2151377E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0519997 magnetization
Broyden mixing:
rms(total) = 0.92320E-02 rms(broyden)= 0.92314E-02
rms(prec ) = 0.19171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7776
3.5911 2.5457 2.0149 1.1487 1.1487 0.9676 1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3069.55725697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66690282
PAW double counting = 5804.56257832 -5743.06564700
entropy T*S EENTRO = 0.01434993
eigenvalues EBANDS = -569.33168780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20841767 eV
energy without entropy = -91.22276761 energy(sigma->0) = -91.21320098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4025276E-02 (-0.1785423E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0508492 magnetization
Broyden mixing:
rms(total) = 0.51237E-02 rms(broyden)= 0.51211E-02
rms(prec ) = 0.96165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
3.7464 2.4726 2.1609 0.9375 1.1121 1.1121 1.1080 1.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3071.48661402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68490745
PAW double counting = 5801.03380298 -5739.53202571
entropy T*S EENTRO = 0.01427136
eigenvalues EBANDS = -567.42912803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21244295 eV
energy without entropy = -91.22671430 energy(sigma->0) = -91.21720007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2316543E-02 (-0.3734664E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0511818 magnetization
Broyden mixing:
rms(total) = 0.29142E-02 rms(broyden)= 0.29132E-02
rms(prec ) = 0.61158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
5.1157 2.4912 2.4912 0.9202 1.0625 1.2358 1.2358 1.1501 1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3071.84552274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68683720
PAW double counting = 5803.72095458 -5742.21963637
entropy T*S EENTRO = 0.01441348
eigenvalues EBANDS = -567.07414867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21475949 eV
energy without entropy = -91.22917297 energy(sigma->0) = -91.21956399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.2381451E-02 (-0.3771938E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0502733 magnetization
Broyden mixing:
rms(total) = 0.29362E-02 rms(broyden)= 0.29347E-02
rms(prec ) = 0.44489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9025
5.8997 2.7590 2.2361 1.9048 1.1186 1.1186 0.9393 0.9393 1.0549 1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3072.30292120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69555582
PAW double counting = 5809.42543850 -5747.92771782
entropy T*S EENTRO = 0.01446150
eigenvalues EBANDS = -566.62430077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21714094 eV
energy without entropy = -91.23160244 energy(sigma->0) = -91.22196144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1023061E-02 (-0.1036102E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0506252 magnetization
Broyden mixing:
rms(total) = 0.11578E-02 rms(broyden)= 0.11574E-02
rms(prec ) = 0.21784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0595
6.9267 3.3062 2.6067 1.9756 1.4256 0.9541 0.9541 1.1520 1.1520 1.1005
1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3072.22687152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68491346
PAW double counting = 5805.56613650 -5744.06715629
entropy T*S EENTRO = 0.01441522
eigenvalues EBANDS = -566.69194440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21816400 eV
energy without entropy = -91.23257922 energy(sigma->0) = -91.22296908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.8398733E-03 (-0.1404959E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0509246 magnetization
Broyden mixing:
rms(total) = 0.15377E-02 rms(broyden)= 0.15369E-02
rms(prec ) = 0.20058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0410
7.1203 3.5896 2.6021 2.1140 1.6757 1.1062 1.1062 1.1502 1.1502 0.9415
0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3072.19767064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68217175
PAW double counting = 5805.30590378 -5743.80615846
entropy T*S EENTRO = 0.01438158
eigenvalues EBANDS = -566.71997492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21900388 eV
energy without entropy = -91.23338545 energy(sigma->0) = -91.22379774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1598680E-03 (-0.3544399E-05)
number of electron 50.0000136 magnetization
augmentation part 2.0507582 magnetization
Broyden mixing:
rms(total) = 0.66257E-03 rms(broyden)= 0.66200E-03
rms(prec ) = 0.86590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
7.1926 3.5877 2.5226 2.2775 1.5507 1.1185 1.1185 1.1245 1.1245 0.9225
0.9945 0.9945 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3072.18516558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68172474
PAW double counting = 5804.80471944 -5743.30507517
entropy T*S EENTRO = 0.01443775
eigenvalues EBANDS = -566.73214794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21916374 eV
energy without entropy = -91.23360149 energy(sigma->0) = -91.22397633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.3599230E-04 (-0.1715513E-05)
number of electron 50.0000136 magnetization
augmentation part 2.0508407 magnetization
Broyden mixing:
rms(total) = 0.71261E-03 rms(broyden)= 0.71230E-03
rms(prec ) = 0.93368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9642
7.4958 4.0477 2.5742 2.3545 1.7900 1.1104 1.1104 1.1209 1.1209 0.9789
0.9789 0.9207 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3072.16840321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68073602
PAW double counting = 5804.45483921 -5742.95495907
entropy T*S EENTRO = 0.01444067
eigenvalues EBANDS = -566.74819637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21919974 eV
energy without entropy = -91.23364040 energy(sigma->0) = -91.22401329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5723022E-04 (-0.6901106E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0507494 magnetization
Broyden mixing:
rms(total) = 0.27071E-03 rms(broyden)= 0.27051E-03
rms(prec ) = 0.38179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9928
7.6657 4.4997 2.7222 2.5967 1.8441 1.4025 1.0542 1.0542 1.1654 1.1654
1.0297 0.9400 0.9211 0.9153 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3072.17402725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68149742
PAW double counting = 5804.95453808 -5743.45485650
entropy T*S EENTRO = 0.01442403
eigenvalues EBANDS = -566.74317576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21925697 eV
energy without entropy = -91.23368099 energy(sigma->0) = -91.22406498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.3406541E-04 (-0.8761227E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0507360 magnetization
Broyden mixing:
rms(total) = 0.32810E-03 rms(broyden)= 0.32781E-03
rms(prec ) = 0.41644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
7.7739 4.7559 2.8274 2.5473 1.9136 1.5322 0.9036 0.9036 1.1372 1.1372
1.1501 1.1501 0.9894 0.9894 0.9289 0.7482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3072.17511982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68162383
PAW double counting = 5804.97614702 -5743.47637946
entropy T*S EENTRO = 0.01441125
eigenvalues EBANDS = -566.74231687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21929103 eV
energy without entropy = -91.23370228 energy(sigma->0) = -91.22409478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6458686E-05 (-0.1288629E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0507360 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.86719183
-Hartree energ DENC = -3072.17788319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68185791
PAW double counting = 5805.04639738 -5743.54671107
entropy T*S EENTRO = 0.01442046
eigenvalues EBANDS = -566.73972201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21929749 eV
energy without entropy = -91.23371796 energy(sigma->0) = -91.22410431
--------------------------------------------------------------------------------------------------------
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 -79.6608 2 -79.7512 3 -79.6864 4 -79.7690 5 -93.1304
6 -93.1413 7 -93.2435 8 -93.2198 9 -39.7224 10 -39.6500
11 -39.5614 12 -39.5671 13 -39.7671 14 -39.7540 15 -40.5828
16 -39.7357 17 -39.7553 18 -40.5949
E-fermi : -5.7154 XC(G=0): -2.5806 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3500 2.00000
2 -23.8163 2.00000
3 -23.7460 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.760 -0.023 -0.022 -0.004 0.028 0.028 0.005
-16.760 20.566 0.029 0.028 0.005 -0.036 -0.036 -0.007
-0.023 0.029 -10.233 0.013 -0.042 12.638 -0.018 0.056
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-0.004 0.005 -0.042 0.061 -10.349 0.056 -0.081 12.793
0.028 -0.036 12.638 -0.018 0.056 -15.527 0.024 -0.075
0.028 -0.036 -0.018 12.650 -0.081 0.024 -15.543 0.109
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total augmentation occupancy for first ion, spin component: 1
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0.015 0.012 0.081 -0.117 2.494 0.057 -0.083 0.429
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0.006 0.002 0.057 -0.083 0.429 0.016 -0.023 0.082
------------------------ 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 339.10699 1122.12157 -356.36346 -52.58849 -126.23697 -705.02408
Hartree 989.69995 1601.11145 481.36314 -44.60528 -82.32693 -459.23140
E(xc) -204.25854 -203.88719 -204.64475 0.05630 -0.15570 -0.64393
Local -1903.76989 -3284.90361 -714.40711 100.01416 202.65934 1140.38787
n-local 15.18722 15.17810 14.52881 -0.89327 0.35374 1.35801
augment 7.34415 6.99423 7.92014 0.03673 0.11399 0.69465
Kinetic 744.71089 732.69885 761.28592 -1.39827 5.70321 22.04356
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4461728 -3.1535469 -2.7842537 0.6218612 0.1106745 -0.4153104
in kB -7.1235573 -5.0525414 -4.4608681 0.9963318 0.1773202 -0.6654008
external PRESSURE = -5.5456556 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
-----------------------------------------------------------------------------------------------
-.308E+02 0.173E+03 0.656E+02 0.291E+02 -.182E+03 -.746E+02 0.146E+01 0.911E+01 0.923E+01 -.221E-03 -.774E-03 -.424E-03
-.187E+03 -.706E+02 0.113E+03 0.203E+03 0.779E+02 -.123E+03 -.165E+02 -.702E+01 0.981E+01 0.249E-04 -.170E-04 -.237E-03
0.954E+02 0.635E+02 -.214E+03 -.968E+02 -.706E+02 0.238E+03 0.137E+01 0.739E+01 -.240E+02 0.102E-03 0.197E-03 -.535E-03
0.125E+03 -.117E+03 0.766E+02 -.140E+03 0.114E+03 -.924E+02 0.153E+02 0.233E+01 0.159E+02 -.666E-03 0.130E-03 -.348E-03
0.102E+03 0.153E+03 -.109E+02 -.105E+03 -.155E+03 0.108E+02 0.285E+01 0.270E+01 -.474E-02 0.782E-03 -.527E-03 -.908E-03
-.166E+03 0.903E+02 0.349E+02 0.169E+03 -.930E+02 -.351E+02 -.254E+01 0.225E+01 0.216E+00 -.814E-03 -.476E-03 0.104E-03
0.102E+03 -.109E+03 -.132E+03 -.102E+03 0.111E+03 0.133E+03 0.414E+00 -.215E+01 -.114E+01 0.934E-04 0.916E-03 -.580E-03
-.536E+02 -.160E+03 0.721E+02 0.536E+02 0.164E+03 -.720E+02 0.905E-01 -.426E+01 -.196E+00 -.657E-03 0.776E-05 0.183E-03
0.628E+01 0.427E+02 -.287E+02 -.606E+01 -.454E+02 0.305E+02 -.187E+00 0.267E+01 -.184E+01 0.288E-04 -.150E-03 -.154E-04
0.438E+02 0.191E+02 0.290E+02 -.462E+02 -.193E+02 -.312E+02 0.236E+01 0.157E+00 0.213E+01 -.143E-05 -.346E-04 -.668E-04
-.276E+02 0.274E+02 0.396E+02 0.286E+02 -.288E+02 -.422E+02 -.102E+01 0.155E+01 0.256E+01 -.481E-05 -.114E-03 -.992E-04
-.423E+02 0.154E+02 -.286E+02 0.442E+02 -.157E+02 0.308E+02 -.199E+01 0.574E+00 -.229E+01 0.344E-04 -.443E-04 0.865E-04
0.487E+02 -.194E+02 -.124E+02 -.515E+02 0.201E+02 0.124E+02 0.303E+01 -.778E+00 -.328E-01 -.383E-04 0.655E-04 0.216E-04
-.116E+02 -.298E+02 -.451E+02 0.131E+02 0.312E+02 0.471E+02 -.165E+01 -.159E+01 -.210E+01 0.171E-04 0.127E-03 0.529E-04
-.160E+01 -.192E+02 0.132E+02 0.361E+01 0.231E+02 -.155E+02 -.205E+01 -.395E+01 0.232E+01 0.676E-04 0.354E-04 0.137E-04
0.683E+01 -.293E+02 0.462E+02 -.756E+01 0.306E+02 -.489E+02 0.105E+01 -.135E+01 0.270E+01 -.472E-04 0.857E-04 -.746E-04
-.298E+02 -.402E+02 -.190E+02 0.314E+02 0.424E+02 0.210E+02 -.159E+01 -.207E+01 -.188E+01 -.514E-04 0.127E-03 0.532E-04
0.182E+02 0.588E+00 -.898E+01 -.203E+02 -.442E+01 0.113E+02 0.208E+01 0.392E+01 -.232E+01 0.498E-04 -.107E-04 0.438E-04
-----------------------------------------------------------------------------------------------
-.238E+01 -.944E+01 -.913E+01 -.249E-13 0.533E-14 0.551E-13 0.238E+01 0.947E+01 0.911E+01 -.130E-02 -.457E-03 -.273E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71283 2.41603 4.91874 -0.232467 -0.150415 0.177705
5.99880 4.67314 4.19337 -0.297192 0.294296 -0.023604
3.07210 3.48058 6.81448 -0.039995 0.272614 0.020508
3.54125 5.46001 5.08423 0.001283 0.110489 0.105993
3.32089 2.22018 5.77766 0.238815 0.088766 -0.137701
6.15923 3.07038 4.51442 0.112681 -0.439754 0.004740
2.91346 5.10905 6.56716 -0.017951 -0.012670 0.098754
4.95929 5.95130 4.40014 0.052633 -0.226343 -0.142435
3.40969 1.00150 6.61119 0.039910 -0.080152 0.037900
2.21309 2.14698 4.78993 -0.055793 -0.025085 -0.009566
6.64185 2.35158 3.29978 -0.045919 0.169367 -0.012906
7.12576 2.81751 5.63676 -0.132777 0.255505 -0.097607
1.46031 5.48521 6.58284 0.255758 -0.073428 -0.014460
3.70762 5.87092 7.58823 -0.164677 -0.198437 -0.012537
3.49277 8.89249 4.89514 -0.033078 -0.058245 0.033920
4.50771 6.56988 3.12291 0.315215 -0.135701 -0.076543
5.67986 6.90837 5.27039 0.002245 0.119284 0.097545
3.18434 8.30007 5.24321 0.001308 0.089907 -0.049707
-----------------------------------------------------------------------------------
total drift: 0.000038 0.027325 -0.016852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2192974909 eV
energy without entropy= -91.2337179555 energy(sigma->0) = -91.22410431
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.981 0.004 4.218
2 1.236 2.965 0.005 4.207
3 1.241 2.958 0.006 4.205
4 1.239 2.966 0.005 4.211
5 0.673 0.954 0.302 1.929
6 0.669 0.952 0.308 1.929
7 0.674 0.950 0.296 1.920
8 0.674 0.949 0.296 1.919
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.156 0.001 0.000 0.158
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.68 1.22 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.502
User time (sec): 158.706
System time (sec): 0.796
Elapsed time (sec): 159.650
Maximum memory used (kb): 885916.
Average memory used (kb): N/A
Minor page faults: 166592
Major page faults: 0
Voluntary context switches: 2820