./iterations/neb0_image07_iter242_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 07:47:57
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 0.476 0.223 0.499- 6 1.64 5 1.64
2 0.593 0.457 0.428- 8 1.64 6 1.64
3 0.311 0.351 0.672- 7 1.64 5 1.65
4 0.350 0.554 0.500- 7 1.63 8 1.67
5 0.336 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.297 0.455- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.291 0.512 0.647- 13 1.48 14 1.49 4 1.63 3 1.64
8 0.497 0.590 0.431- 16 1.48 17 1.49 2 1.64 4 1.67
9 0.343 0.100 0.679- 5 1.48
10 0.225 0.196 0.486- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.717 0.284 0.562- 6 1.49
13 0.147 0.548 0.646- 7 1.48
14 0.366 0.580 0.756- 7 1.49
15 0.340 0.930 0.506- 18 0.75
16 0.470 0.634 0.292- 8 1.48
17 0.563 0.695 0.514- 8 1.49
18 0.311 0.876 0.549- 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)
0.476172000 0.222962400 0.498963110
0.592640480 0.456837860 0.428119640
0.311232340 0.350590050 0.671601870
0.349709260 0.554462890 0.500441480
0.335865900 0.213773390 0.583477300
0.615683860 0.296628230 0.454603300
0.291044060 0.511749730 0.646760560
0.497052820 0.589801640 0.430584500
0.342746190 0.100499030 0.678655720
0.224659740 0.196138920 0.485703770
0.659874240 0.233015950 0.328110750
0.717353260 0.283737760 0.562399950
0.147265730 0.547538980 0.646020710
0.365849050 0.579888360 0.755736710
0.339809720 0.929947480 0.505604070
0.469649670 0.633982920 0.291927200
0.562649720 0.694716170 0.513583230
0.310827830 0.876246080 0.548763870
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)
0.47617200 0.22296240 0.49896311
0.59264048 0.45683786 0.42811964
0.31123234 0.35059005 0.67160187
0.34970926 0.55446289 0.50044148
0.33586590 0.21377339 0.58347730
0.61568386 0.29662823 0.45460330
0.29104406 0.51174973 0.64676056
0.49705282 0.58980164 0.43058450
0.34274619 0.10049903 0.67865572
0.22465974 0.19613892 0.48570377
0.65987424 0.23301595 0.32811075
0.71735326 0.28373776 0.56239995
0.14726573 0.54753898 0.64602071
0.36584905 0.57988836 0.75573671
0.33980972 0.92994748 0.50560407
0.46964967 0.63398292 0.29192720
0.56264972 0.69471617 0.51358323
0.31082783 0.87624608 0.54876387
position of ions in cartesian coordinates (Angst):
4.76172000 2.22962400 4.98963110
5.92640480 4.56837860 4.28119640
3.11232340 3.50590050 6.71601870
3.49709260 5.54462890 5.00441480
3.35865900 2.13773390 5.83477300
6.15683860 2.96628230 4.54603300
2.91044060 5.11749730 6.46760560
4.97052820 5.89801640 4.30584500
3.42746190 1.00499030 6.78655720
2.24659740 1.96138920 4.85703770
6.59874240 2.33015950 3.28110750
7.17353260 2.83737760 5.62399950
1.47265730 5.47538980 6.46020710
3.65849050 5.79888360 7.55736710
3.39809720 9.29947480 5.05604070
4.69649670 6.33982920 2.91927200
5.62649720 6.94716170 5.13583230
3.10827830 8.76246080 5.48763870
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4061 (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) : 0.3719001E+03 (-0.1432712E+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 = 1099.27226263
-Hartree energ DENC = -2889.81308110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18597505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00485118
eigenvalues EBANDS = -270.46497774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.90014566 eV
energy without entropy = 371.90499683 energy(sigma->0) = 371.90176272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3680401E+03 (-0.3561656E+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 = 1099.27226263
-Hartree energ DENC = -2889.81308110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18597505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00802998
eigenvalues EBANDS = -638.51795273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86005182 eV
energy without entropy = 3.85202184 energy(sigma->0) = 3.85737516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1005210E+03 (-0.1001741E+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 = 1099.27226263
-Hartree energ DENC = -2889.81308110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18597505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01507585
eigenvalues EBANDS = -739.04602838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66097796 eV
energy without entropy = -96.67605381 energy(sigma->0) = -96.66600325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4505921E+01 (-0.4494746E+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 = 1099.27226263
-Hartree energ DENC = -2889.81308110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18597505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01867958
eigenvalues EBANDS = -743.55555325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16689910 eV
energy without entropy = -101.18557868 energy(sigma->0) = -101.17312563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8883592E-01 (-0.8878243E-01)
number of electron 50.0000088 magnetization
augmentation part 2.6978764 magnetization
Broyden mixing:
rms(total) = 0.22742E+01 rms(broyden)= 0.22733E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -2889.81308110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18597505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837266
eigenvalues EBANDS = -743.64408225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25573502 eV
energy without entropy = -101.27410767 energy(sigma->0) = -101.26185924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8658656E+01 (-0.3078737E+01)
number of electron 50.0000073 magnetization
augmentation part 2.1299544 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -2991.66043195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01124097
PAW double counting = 3162.87423288 -3101.26565764
entropy T*S EENTRO = 0.02099496
eigenvalues EBANDS = -638.48487210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59707906 eV
energy without entropy = -92.61807402 energy(sigma->0) = -92.60407738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8620492E+00 (-0.1743592E+00)
number of electron 50.0000071 magnetization
augmentation part 2.0434128 magnetization
Broyden mixing:
rms(total) = 0.48046E+00 rms(broyden)= 0.48040E+00
rms(prec ) = 0.58412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
1.1153 1.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3018.31842200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19503422
PAW double counting = 4891.53145692 -4830.05068919
entropy T*S EENTRO = 0.01943022
eigenvalues EBANDS = -613.01925390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73502990 eV
energy without entropy = -91.75446013 energy(sigma->0) = -91.74150664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3756432E+00 (-0.5427547E-01)
number of electron 50.0000072 magnetization
augmentation part 2.0630458 magnetization
Broyden mixing:
rms(total) = 0.16214E+00 rms(broyden)= 0.16213E+00
rms(prec ) = 0.22127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1944 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3033.95736229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49070435
PAW double counting = 5668.84025801 -5607.37132578
entropy T*S EENTRO = 0.01732597
eigenvalues EBANDS = -598.28640080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35938671 eV
energy without entropy = -91.37671268 energy(sigma->0) = -91.36516204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8186993E-01 (-0.1302543E-01)
number of electron 50.0000072 magnetization
augmentation part 2.0646787 magnetization
Broyden mixing:
rms(total) = 0.42062E-01 rms(broyden)= 0.42041E-01
rms(prec ) = 0.85132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
2.4314 1.0958 1.0958 1.6692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3049.72870928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48995075
PAW double counting = 5970.38828550 -5908.97422330
entropy T*S EENTRO = 0.01694586
eigenvalues EBANDS = -583.37718014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27751679 eV
energy without entropy = -91.29446264 energy(sigma->0) = -91.28316541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9123661E-02 (-0.4015177E-02)
number of electron 50.0000072 magnetization
augmentation part 2.0548576 magnetization
Broyden mixing:
rms(total) = 0.28851E-01 rms(broyden)= 0.28840E-01
rms(prec ) = 0.52580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
2.5049 2.5049 0.9609 1.1662 1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3059.33894802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86382105
PAW double counting = 5984.04314864 -5922.64192475
entropy T*S EENTRO = 0.01760610
eigenvalues EBANDS = -574.11950997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26839313 eV
energy without entropy = -91.28599922 energy(sigma->0) = -91.27426182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4542475E-02 (-0.1260828E-02)
number of electron 50.0000072 magnetization
augmentation part 2.0620913 magnetization
Broyden mixing:
rms(total) = 0.15341E-01 rms(broyden)= 0.15332E-01
rms(prec ) = 0.30256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
2.7410 2.0100 1.7127 0.9641 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3061.06718948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78615157
PAW double counting = 5901.68532580 -5840.23729461
entropy T*S EENTRO = 0.01784262
eigenvalues EBANDS = -572.36518533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27293560 eV
energy without entropy = -91.29077822 energy(sigma->0) = -91.27888314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2806021E-02 (-0.2500026E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0607377 magnetization
Broyden mixing:
rms(total) = 0.87208E-02 rms(broyden)= 0.87199E-02
rms(prec ) = 0.18370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8103
3.7269 2.5422 2.0999 1.1533 1.1533 0.9499 1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3063.90272113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89135014
PAW double counting = 5927.20804246 -5865.76273004
entropy T*S EENTRO = 0.01768482
eigenvalues EBANDS = -569.63478170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27574162 eV
energy without entropy = -91.29342645 energy(sigma->0) = -91.28163656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3943835E-02 (-0.1831872E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0594755 magnetization
Broyden mixing:
rms(total) = 0.55204E-02 rms(broyden)= 0.55178E-02
rms(prec ) = 0.97676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7109
3.7319 2.3137 2.3137 0.9429 1.1211 1.1211 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3065.72921603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90461945
PAW double counting = 5922.18895709 -5860.73923382
entropy T*S EENTRO = 0.01765818
eigenvalues EBANDS = -567.82988416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27968546 eV
energy without entropy = -91.29734363 energy(sigma->0) = -91.28557151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2422126E-02 (-0.6400247E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0605715 magnetization
Broyden mixing:
rms(total) = 0.38140E-02 rms(broyden)= 0.38121E-02
rms(prec ) = 0.68308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8753
5.2086 2.5320 2.3957 1.3597 1.1205 1.1205 0.9255 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3065.92712063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89916915
PAW double counting = 5922.59790859 -5861.14807038
entropy T*S EENTRO = 0.01791077
eigenvalues EBANDS = -567.62931892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28210758 eV
energy without entropy = -91.30001835 energy(sigma->0) = -91.28807784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2336155E-02 (-0.4820497E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0595429 magnetization
Broyden mixing:
rms(total) = 0.36599E-02 rms(broyden)= 0.36582E-02
rms(prec ) = 0.52827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
5.8604 2.7315 2.1822 1.9679 1.1280 1.1280 0.9381 0.9381 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3066.38291057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90658548
PAW double counting = 5928.02973903 -5866.58391323
entropy T*S EENTRO = 0.01794280
eigenvalues EBANDS = -567.17930108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28444374 eV
energy without entropy = -91.30238653 energy(sigma->0) = -91.29042467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8269642E-03 (-0.1535879E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0595183 magnetization
Broyden mixing:
rms(total) = 0.13189E-02 rms(broyden)= 0.13176E-02
rms(prec ) = 0.24296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9878
6.7715 3.1030 2.5030 1.9418 1.1649 1.1649 1.1901 0.9502 1.0159 1.0303
1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3066.35980288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90051256
PAW double counting = 5926.17467885 -5864.72784898
entropy T*S EENTRO = 0.01783038
eigenvalues EBANDS = -567.19805446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28527070 eV
energy without entropy = -91.30310108 energy(sigma->0) = -91.29121416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.8890447E-03 (-0.1682720E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0597613 magnetization
Broyden mixing:
rms(total) = 0.17977E-02 rms(broyden)= 0.17966E-02
rms(prec ) = 0.23465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9981
7.0544 3.5056 2.5265 2.2242 1.5188 1.1344 1.1344 0.9334 0.9965 0.9965
0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3066.31498300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89772413
PAW double counting = 5926.03673612 -5864.58883243
entropy T*S EENTRO = 0.01774556
eigenvalues EBANDS = -567.24196394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28615975 eV
energy without entropy = -91.30390530 energy(sigma->0) = -91.29207493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2122282E-03 (-0.2133786E-05)
number of electron 50.0000072 magnetization
augmentation part 2.0597066 magnetization
Broyden mixing:
rms(total) = 0.10487E-02 rms(broyden)= 0.10487E-02
rms(prec ) = 0.13318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0255
7.2676 3.7993 2.5148 2.5148 1.7398 1.0800 1.0800 1.1362 1.1362 1.1101
1.1101 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3066.29923964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89601826
PAW double counting = 5924.68872534 -5863.24057072
entropy T*S EENTRO = 0.01778493
eigenvalues EBANDS = -567.25650396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28637197 eV
energy without entropy = -91.30415690 energy(sigma->0) = -91.29230028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1313834E-03 (-0.3624214E-05)
number of electron 50.0000072 magnetization
augmentation part 2.0596381 magnetization
Broyden mixing:
rms(total) = 0.40446E-03 rms(broyden)= 0.40318E-03
rms(prec ) = 0.53986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
7.5658 4.2907 2.5457 2.5457 1.9706 1.0799 1.0799 1.1378 1.1378 1.1973
1.0207 1.0207 0.9300 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3066.28206381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89553568
PAW double counting = 5924.62316470 -5863.17481460
entropy T*S EENTRO = 0.01781481
eigenvalues EBANDS = -567.27355397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28650336 eV
energy without entropy = -91.30431817 energy(sigma->0) = -91.29244163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3326995E-04 (-0.2564869E-06)
number of electron 50.0000072 magnetization
augmentation part 2.0596174 magnetization
Broyden mixing:
rms(total) = 0.29943E-03 rms(broyden)= 0.29939E-03
rms(prec ) = 0.38485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0181
7.7719 4.6038 2.7558 2.5078 2.0017 1.0742 1.0742 1.2631 1.1400 1.1400
0.9273 1.0057 0.9894 1.0081 1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3066.28569311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89615465
PAW double counting = 5925.00245516 -5863.55429372
entropy T*S EENTRO = 0.01780647
eigenvalues EBANDS = -567.27037990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28653663 eV
energy without entropy = -91.30434310 energy(sigma->0) = -91.29247212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1541732E-04 (-0.1612836E-06)
number of electron 50.0000072 magnetization
augmentation part 2.0595910 magnetization
Broyden mixing:
rms(total) = 0.20304E-03 rms(broyden)= 0.20300E-03
rms(prec ) = 0.25956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
7.8653 4.8399 2.8203 2.5571 2.0485 1.6484 1.1114 1.1114 1.1347 1.1347
1.1368 1.1368 1.0362 1.0362 0.9042 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3066.29134038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89649211
PAW double counting = 5924.91736516 -5863.46933152
entropy T*S EENTRO = 0.01780370
eigenvalues EBANDS = -567.26495495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28655204 eV
energy without entropy = -91.30435575 energy(sigma->0) = -91.29248661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.8672675E-05 (-0.9857570E-07)
number of electron 50.0000072 magnetization
augmentation part 2.0595910 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.27226263
-Hartree energ DENC = -3066.28958832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89639992
PAW double counting = 5924.77241466 -5863.32442197
entropy T*S EENTRO = 0.01779747
eigenvalues EBANDS = -567.26657631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28656072 eV
energy without entropy = -91.30435819 energy(sigma->0) = -91.29249321
--------------------------------------------------------------------------------------------------------
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 -79.7500 2 -79.7760 3 -79.6523 4 -79.6936 5 -93.1099
6 -93.1735 7 -93.0479 8 -93.2196 9 -39.6672 10 -39.6314
11 -39.6807 12 -39.6855 13 -39.6650 14 -39.6355 15 -40.5875
16 -39.8148 17 -39.7248 18 -40.5691
E-fermi : -5.7355 XC(G=0): -2.5774 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3458 2.00000
2 -23.8217 2.00000
3 -23.7883 2.00000
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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
13.692 -16.777 -0.031 -0.020 -0.000 0.039 0.025 0.000
-16.777 20.587 0.039 0.025 0.000 -0.050 -0.032 -0.000
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.054 -0.084 0.426 0.015 -0.024 0.081
------------------------ 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 317.50688 1183.95946 -402.19615 -87.06946 -152.67314 -676.50619
Hartree 976.70148 1646.55327 443.03289 -61.92633 -96.08398 -440.95645
E(xc) -204.55454 -204.10965 -204.96906 0.01990 -0.18004 -0.60412
Local -1869.85972 -3390.23390 -631.60004 149.11401 240.80637 1094.47440
n-local 14.55588 14.68111 15.88163 -0.64242 0.49243 1.12606
augment 7.47704 6.98060 7.92783 0.08189 0.18326 0.67948
Kinetic 747.47039 732.86292 762.04210 0.29945 7.43976 21.46230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1695462 -1.7731392 -2.3477399 -0.1229645 -0.0153515 -0.3245225
in kB -5.0781751 -2.8408835 -3.7614957 -0.1970110 -0.0245959 -0.5199425
external PRESSURE = -3.8935181 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
-----------------------------------------------------------------------------------------------
-.395E+02 0.177E+03 0.560E+02 0.394E+02 -.190E+03 -.641E+02 0.599E-01 0.126E+02 0.817E+01 -.602E-04 -.312E-03 0.534E-04
-.181E+03 -.637E+02 0.957E+02 0.195E+03 0.687E+02 -.101E+03 -.143E+02 -.496E+01 0.554E+01 0.111E-03 0.147E-03 -.120E-03
0.957E+02 0.505E+02 -.202E+03 -.961E+02 -.554E+02 0.224E+03 0.377E+00 0.483E+01 -.219E+02 -.177E-03 -.193E-04 0.403E-03
0.127E+03 -.129E+03 0.860E+02 -.143E+03 0.131E+03 -.102E+03 0.163E+02 -.201E+01 0.157E+02 -.889E-04 0.229E-03 0.992E-04
0.103E+03 0.146E+03 -.224E+02 -.106E+03 -.149E+03 0.228E+02 0.245E+01 0.260E+01 -.278E+00 -.147E-03 0.237E-03 0.360E-03
-.166E+03 0.872E+02 0.390E+02 0.169E+03 -.889E+02 -.394E+02 -.307E+01 0.168E+01 0.362E+00 0.237E-04 -.851E-05 -.189E-04
0.103E+03 -.106E+03 -.127E+03 -.104E+03 0.109E+03 0.128E+03 0.707E+00 -.224E+01 -.125E+01 -.364E-04 -.338E-03 0.337E-03
-.530E+02 -.158E+03 0.826E+02 0.537E+02 0.161E+03 -.834E+02 -.125E+01 -.324E+01 0.112E+01 0.263E-04 0.131E-03 -.552E-04
0.659E+01 0.394E+02 -.338E+02 -.641E+01 -.419E+02 0.360E+02 -.140E+00 0.249E+01 -.208E+01 -.267E-04 -.400E-04 0.383E-04
0.435E+02 0.199E+02 0.276E+02 -.458E+02 -.203E+02 -.297E+02 0.235E+01 0.374E+00 0.206E+01 -.175E-04 -.468E-05 0.275E-04
-.271E+02 0.255E+02 0.418E+02 0.281E+02 -.269E+02 -.446E+02 -.946E+00 0.138E+01 0.275E+01 0.171E-04 -.287E-04 -.517E-04
-.441E+02 0.124E+02 -.281E+02 0.462E+02 -.128E+02 0.304E+02 -.218E+01 0.262E+00 -.230E+01 0.337E-04 0.404E-05 0.421E-04
0.498E+02 -.189E+02 -.115E+02 -.530E+02 0.196E+02 0.116E+02 0.312E+01 -.791E+00 0.345E-01 -.494E-06 -.890E-05 0.661E-04
-.107E+02 -.288E+02 -.465E+02 0.123E+02 0.304E+02 0.488E+02 -.159E+01 -.143E+01 -.234E+01 -.192E-04 0.193E-04 0.564E-04
-.594E+00 -.706E+01 0.156E+02 0.262E+01 0.107E+02 -.187E+02 -.198E+01 -.364E+01 0.295E+01 0.212E-04 -.271E-04 0.373E-04
0.275E+01 -.253E+02 0.489E+02 -.335E+01 0.263E+02 -.520E+02 0.612E+00 -.964E+00 0.303E+01 0.328E-05 0.420E-04 -.461E-04
-.282E+02 -.410E+02 -.158E+02 0.296E+02 0.432E+02 0.175E+02 -.138E+01 -.223E+01 -.178E+01 -.358E-04 0.468E-04 0.281E-05
0.167E+02 0.109E+02 -.128E+02 -.187E+02 -.147E+02 0.158E+02 0.198E+01 0.366E+01 -.295E+01 0.384E-04 0.913E-05 0.279E-04
-----------------------------------------------------------------------------------------------
-.106E+01 -.838E+01 -.687E+01 0.675E-13 -.675E-13 -.124E-13 0.104E+01 0.838E+01 0.688E+01 -.334E-03 0.780E-04 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76172 2.22962 4.98963 0.017816 -0.073717 0.031191
5.92640 4.56838 4.28120 -0.002436 0.075723 -0.039011
3.11232 3.50590 6.71602 -0.047682 -0.111377 -0.026913
3.49709 5.54463 5.00441 0.619393 0.245155 -0.577017
3.35866 2.13773 5.83477 -0.090909 0.069357 0.057414
6.15684 2.96628 4.54603 -0.006043 -0.028905 -0.034930
2.91044 5.11750 6.46761 -0.134195 0.005646 0.347475
4.97053 5.89802 4.30585 -0.468845 -0.084474 0.332353
3.42746 1.00499 6.78656 0.046944 0.043557 0.065778
2.24660 1.96139 4.85704 0.037549 -0.016269 -0.004378
6.59874 2.33016 3.28111 0.048568 -0.003430 -0.034683
7.17353 2.83738 5.62400 -0.002253 -0.047374 0.026084
1.47266 5.47539 6.46021 -0.093385 -0.041209 0.056709
3.65849 5.79888 7.55737 0.002466 0.084760 0.022219
3.39810 9.29947 5.05604 0.042945 -0.011953 -0.111237
4.69650 6.33983 2.91927 0.014598 0.023434 -0.056729
5.62650 6.94716 5.13583 0.062762 -0.018641 -0.076563
3.10828 8.76246 5.48764 -0.047293 -0.110283 0.022239
-----------------------------------------------------------------------------------
total drift: -0.027065 0.002892 0.009848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2865607172 eV
energy without entropy= -91.3043581906 energy(sigma->0) = -91.29249321
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.219
2 1.234 2.981 0.005 4.220
3 1.239 2.969 0.005 4.214
4 1.240 2.963 0.006 4.209
5 0.674 0.957 0.307 1.938
6 0.671 0.956 0.311 1.938
7 0.676 0.970 0.312 1.957
8 0.673 0.950 0.298 1.921
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.900
User time (sec): 156.973
System time (sec): 0.928
Elapsed time (sec): 158.084
Maximum memory used (kb): 890380.
Average memory used (kb): N/A
Minor page faults: 167853
Major page faults: 0
Voluntary context switches: 3817