./iterations/neb0_image01_iter300_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 10:30:05
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 0.461 0.259 0.481- 6 1.63 5 1.64
2 0.550 0.480 0.354- 6 1.64 8 1.64
3 0.323 0.365 0.688- 5 1.64 7 1.64
4 0.278 0.625 0.613- 18 0.97 7 1.66
5 0.327 0.246 0.575- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.592 0.340 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.255 0.509 0.729- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.335 0.116 0.646- 5 1.48
10 0.207 0.254 0.489- 5 1.48
11 0.659 0.253 0.328- 6 1.48
12 0.682 0.371 0.543- 6 1.49
13 0.109 0.492 0.739- 7 1.48
14 0.318 0.552 0.857- 7 1.48
15 0.411 0.690 0.301- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.692 0.501- 8 1.50
18 0.359 0.679 0.617- 4 0.97
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)
0.460521120 0.259132080 0.480779860
0.549557120 0.480235360 0.353957540
0.323023390 0.365184160 0.688325710
0.278400060 0.625355180 0.613160270
0.327438860 0.245908240 0.575426220
0.592230400 0.340100560 0.427789630
0.255358220 0.509291650 0.729005720
0.540661890 0.644363550 0.359202880
0.334945400 0.115682580 0.646024990
0.207107830 0.254468660 0.488829930
0.659242060 0.253421470 0.328013380
0.681594650 0.370905900 0.542732270
0.108505360 0.492153240 0.738904280
0.317534020 0.551956970 0.856910950
0.411312100 0.689558660 0.301421460
0.653657870 0.703741560 0.282024940
0.549936910 0.691775630 0.501224380
0.359058670 0.679282080 0.617323470
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)
0.46052112 0.25913208 0.48077986
0.54955712 0.48023536 0.35395754
0.32302339 0.36518416 0.68832571
0.27840006 0.62535518 0.61316027
0.32743886 0.24590824 0.57542622
0.59223040 0.34010056 0.42778963
0.25535822 0.50929165 0.72900572
0.54066189 0.64436355 0.35920288
0.33494540 0.11568258 0.64602499
0.20710783 0.25446866 0.48882993
0.65924206 0.25342147 0.32801338
0.68159465 0.37090590 0.54273227
0.10850536 0.49215324 0.73890428
0.31753402 0.55195697 0.85691095
0.41131210 0.68955866 0.30142146
0.65365787 0.70374156 0.28202494
0.54993691 0.69177563 0.50122438
0.35905867 0.67928208 0.61732347
position of ions in cartesian coordinates (Angst):
4.60521120 2.59132080 4.80779860
5.49557120 4.80235360 3.53957540
3.23023390 3.65184160 6.88325710
2.78400060 6.25355180 6.13160270
3.27438860 2.45908240 5.75426220
5.92230400 3.40100560 4.27789630
2.55358220 5.09291650 7.29005720
5.40661890 6.44363550 3.59202880
3.34945400 1.15682580 6.46024990
2.07107830 2.54468660 4.88829930
6.59242060 2.53421470 3.28013380
6.81594650 3.70905900 5.42732270
1.08505360 4.92153240 7.38904280
3.17534020 5.51956970 8.56910950
4.11312100 6.89558660 3.01421460
6.53657870 7.03741560 2.82024940
5.49936910 6.91775630 5.01224380
3.59058670 6.79282080 6.17323470
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4063 (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) : 0.3635639E+03 (-0.1433372E+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 = 854.18567170
-Hartree energ DENC = -2647.99440293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89285361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01156997
eigenvalues EBANDS = -275.25665734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.56385300 eV
energy without entropy = 363.55228303 energy(sigma->0) = 363.55999634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3612973E+03 (-0.3494484E+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 = 854.18567170
-Hartree energ DENC = -2647.99440293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89285361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146375
eigenvalues EBANDS = -636.54386247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.26654165 eV
energy without entropy = 2.26507790 energy(sigma->0) = 2.26605373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9807383E+02 (-0.9774647E+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 = 854.18567170
-Hartree energ DENC = -2647.99440293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89285361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02203850
eigenvalues EBANDS = -734.63826437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.80728550 eV
energy without entropy = -95.82932400 energy(sigma->0) = -95.81463167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4446966E+01 (-0.4434517E+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 = 854.18567170
-Hartree energ DENC = -2647.99440293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89285361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03180544
eigenvalues EBANDS = -739.09499729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25425148 eV
energy without entropy = -100.28605692 energy(sigma->0) = -100.26485329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8587371E-01 (-0.8582808E-01)
number of electron 50.0000121 magnetization
augmentation part 2.6715865 magnetization
Broyden mixing:
rms(total) = 0.22272E+01 rms(broyden)= 0.22262E+01
rms(prec ) = 0.27369E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2647.99440293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89285361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03135492
eigenvalues EBANDS = -739.18042047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34012519 eV
energy without entropy = -100.37148011 energy(sigma->0) = -100.35057683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8630196E+01 (-0.3089116E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1094832 magnetization
Broyden mixing:
rms(total) = 0.11723E+01 rms(broyden)= 0.11719E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2751.05166549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66375458
PAW double counting = 3112.91007691 -3051.32706920
entropy T*S EENTRO = 0.01946562
eigenvalues EBANDS = -632.74531454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70992922 eV
energy without entropy = -91.72939485 energy(sigma->0) = -91.71641776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8181803E+00 (-0.1848611E+00)
number of electron 50.0000104 magnetization
augmentation part 2.0222613 magnetization
Broyden mixing:
rms(total) = 0.48389E+00 rms(broyden)= 0.48382E+00
rms(prec ) = 0.58991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
1.1401 1.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2777.40459170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76513102
PAW double counting = 4752.10782328 -4690.63911744
entropy T*S EENTRO = 0.01889996
eigenvalues EBANDS = -607.56071694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89174894 eV
energy without entropy = -90.91064890 energy(sigma->0) = -90.89804893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3805416E+00 (-0.5580756E-01)
number of electron 50.0000104 magnetization
augmentation part 2.0455935 magnetization
Broyden mixing:
rms(total) = 0.16819E+00 rms(broyden)= 0.16818E+00
rms(prec ) = 0.22845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2076 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2792.35950776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00382623
PAW double counting = 5469.59117950 -5408.12519801
entropy T*S EENTRO = 0.01895115
eigenvalues EBANDS = -593.46128135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51120734 eV
energy without entropy = -90.53015850 energy(sigma->0) = -90.51752439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8559256E-01 (-0.1357230E-01)
number of electron 50.0000104 magnetization
augmentation part 2.0490098 magnetization
Broyden mixing:
rms(total) = 0.42766E-01 rms(broyden)= 0.42743E-01
rms(prec ) = 0.85050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
2.3722 1.1111 1.1111 1.4857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2808.38490677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03882365
PAW double counting = 5782.67981251 -5721.27015754
entropy T*S EENTRO = 0.01880297
eigenvalues EBANDS = -578.32881250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42561478 eV
energy without entropy = -90.44441775 energy(sigma->0) = -90.43188244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5429400E-02 (-0.4575691E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0379338 magnetization
Broyden mixing:
rms(total) = 0.31814E-01 rms(broyden)= 0.31800E-01
rms(prec ) = 0.54164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
2.2765 2.2765 0.9057 1.1154 1.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2817.10184733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40634291
PAW double counting = 5820.36623545 -5758.97052145
entropy T*S EENTRO = 0.01861296
eigenvalues EBANDS = -569.95983082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42018538 eV
energy without entropy = -90.43879834 energy(sigma->0) = -90.42638970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3709240E-02 (-0.6513283E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0398963 magnetization
Broyden mixing:
rms(total) = 0.14485E-01 rms(broyden)= 0.14484E-01
rms(prec ) = 0.33016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.6733 1.9701 1.0836 1.0836 1.2258 1.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2818.14432225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36106814
PAW double counting = 5769.10623885 -5707.67821899
entropy T*S EENTRO = 0.01840733
eigenvalues EBANDS = -568.90789061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42389462 eV
energy without entropy = -90.44230195 energy(sigma->0) = -90.43003040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3487541E-02 (-0.7379445E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0447756 magnetization
Broyden mixing:
rms(total) = 0.13191E-01 rms(broyden)= 0.13180E-01
rms(prec ) = 0.23483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
2.6221 2.6221 0.9581 1.1308 1.1308 1.0880 1.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2820.47771636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42615650
PAW double counting = 5765.12974761 -5703.68740661
entropy T*S EENTRO = 0.01818350
eigenvalues EBANDS = -566.65716969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42738216 eV
energy without entropy = -90.44556566 energy(sigma->0) = -90.43344333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2729783E-02 (-0.1666927E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0432867 magnetization
Broyden mixing:
rms(total) = 0.76439E-02 rms(broyden)= 0.76427E-02
rms(prec ) = 0.14708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
3.3714 2.5673 2.0495 0.9280 1.0865 1.0865 1.0768 1.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2821.42593541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41540621
PAW double counting = 5746.15381128 -5684.70944894
entropy T*S EENTRO = 0.01823423
eigenvalues EBANDS = -565.70300221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43011194 eV
energy without entropy = -90.44834618 energy(sigma->0) = -90.43619002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3054524E-02 (-0.1249201E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0420794 magnetization
Broyden mixing:
rms(total) = 0.56892E-02 rms(broyden)= 0.56865E-02
rms(prec ) = 0.90908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
4.4140 2.4597 2.3636 1.1355 1.1355 1.0451 0.9045 0.9820 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2822.85031332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45018765
PAW double counting = 5755.87512615 -5694.43137900
entropy T*S EENTRO = 0.01817716
eigenvalues EBANDS = -564.31578800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43316647 eV
energy without entropy = -90.45134362 energy(sigma->0) = -90.43922552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2128002E-02 (-0.3712315E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0410236 magnetization
Broyden mixing:
rms(total) = 0.43423E-02 rms(broyden)= 0.43411E-02
rms(prec ) = 0.65123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8002
5.2974 2.6730 2.3534 1.5473 1.0647 1.0647 1.0767 1.0767 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2823.37073518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46453175
PAW double counting = 5761.33679077 -5699.89627370
entropy T*S EENTRO = 0.01811041
eigenvalues EBANDS = -563.80854141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43529447 eV
energy without entropy = -90.45340488 energy(sigma->0) = -90.44133127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1557445E-02 (-0.7442213E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0429203 magnetization
Broyden mixing:
rms(total) = 0.34019E-02 rms(broyden)= 0.33979E-02
rms(prec ) = 0.47169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8863
6.0328 3.0133 2.5953 1.8348 1.0235 1.0235 1.1462 1.1462 1.1249 0.9330
0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2823.29147012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44859687
PAW double counting = 5756.01800383 -5694.57295096
entropy T*S EENTRO = 0.01806814
eigenvalues EBANDS = -563.87792257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43685191 eV
energy without entropy = -90.45492005 energy(sigma->0) = -90.44287463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7159979E-03 (-0.1352393E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0428988 magnetization
Broyden mixing:
rms(total) = 0.21732E-02 rms(broyden)= 0.21729E-02
rms(prec ) = 0.27766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
6.5902 3.1195 2.5037 2.1893 1.0402 1.0402 1.1388 1.1388 1.1015 0.8876
0.9903 0.9903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2823.34970801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44858464
PAW double counting = 5758.20335703 -5696.75851577
entropy T*S EENTRO = 0.01809137
eigenvalues EBANDS = -563.82020007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43756791 eV
energy without entropy = -90.45565928 energy(sigma->0) = -90.44359837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2522981E-03 (-0.8571448E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0426033 magnetization
Broyden mixing:
rms(total) = 0.79560E-03 rms(broyden)= 0.79400E-03
rms(prec ) = 0.11052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9327
6.9457 3.4424 2.4638 2.4638 1.5762 1.0443 1.0443 1.1553 1.1553 1.0286
1.0286 0.8882 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2823.31078099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44624952
PAW double counting = 5758.48554065 -5697.04060841
entropy T*S EENTRO = 0.01809348
eigenvalues EBANDS = -563.85713734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43782021 eV
energy without entropy = -90.45591369 energy(sigma->0) = -90.44385137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1432699E-03 (-0.2201678E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0423342 magnetization
Broyden mixing:
rms(total) = 0.49505E-03 rms(broyden)= 0.49461E-03
rms(prec ) = 0.66739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
7.3454 4.1051 2.6839 2.2326 1.8098 1.0392 1.0392 1.1282 1.1282 1.0866
1.0866 0.9653 0.8577 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2823.32726329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44754336
PAW double counting = 5759.68476412 -5698.24033880
entropy T*S EENTRO = 0.01808713
eigenvalues EBANDS = -563.84157889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43796348 eV
energy without entropy = -90.45605061 energy(sigma->0) = -90.44399252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3740775E-04 (-0.4565060E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0422617 magnetization
Broyden mixing:
rms(total) = 0.58365E-03 rms(broyden)= 0.58359E-03
rms(prec ) = 0.73002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0018
7.5511 4.2834 2.4976 2.3984 2.3984 1.6123 1.0521 1.0521 1.1768 1.1768
1.0808 1.0808 0.8976 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2823.33359120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44814629
PAW double counting = 5759.91383662 -5698.46956388
entropy T*S EENTRO = 0.01808826
eigenvalues EBANDS = -563.83573987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43800089 eV
energy without entropy = -90.45608914 energy(sigma->0) = -90.44403031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4307979E-04 (-0.7673673E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0422934 magnetization
Broyden mixing:
rms(total) = 0.26786E-03 rms(broyden)= 0.26775E-03
rms(prec ) = 0.34259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0010
7.7577 4.7209 2.9207 2.6861 2.1143 1.6875 1.0412 1.0412 1.1126 1.1126
1.0977 1.0977 0.9179 0.9179 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2823.31512826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44739119
PAW double counting = 5758.60564432 -5697.16135912
entropy T*S EENTRO = 0.01808656
eigenvalues EBANDS = -563.85350156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43804397 eV
energy without entropy = -90.45613053 energy(sigma->0) = -90.44407282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4796038E-05 (-0.4453277E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0422934 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.18567170
-Hartree energ DENC = -2823.30825648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44697331
PAW double counting = 5758.50949439 -5697.06504676
entropy T*S EENTRO = 0.01808321
eigenvalues EBANDS = -563.86011934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43804876 eV
energy without entropy = -90.45613198 energy(sigma->0) = -90.44407650
--------------------------------------------------------------------------------------------------------
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 -79.7072 2 -79.7050 3 -79.6656 4 -79.6242 5 -93.1082
6 -93.0930 7 -92.9620 8 -92.8392 9 -39.6798 10 -39.6594
11 -39.6277 12 -39.6351 13 -39.6123 14 -39.6532 15 -39.7548
16 -39.7456 17 -39.8842 18 -43.9181
E-fermi : -5.8284 XC(G=0): -2.6542 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2182 2.00000
2 -24.0148 2.00000
3 -23.6850 2.00000
4 -23.3693 2.00000
5 -14.1196 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.059 -0.092 0.408 0.017 -0.026 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -40.72944 886.65420 8.25885 -10.76142 -103.21750 -595.05220
Hartree 703.05277 1330.19911 790.07191 -33.63531 -60.33352 -429.66199
E(xc) -204.25801 -203.64413 -204.44070 0.14966 -0.09426 -0.30800
Local -1239.82561 -2772.37663 -1391.29061 55.09715 159.54795 1013.30638
n-local 17.11606 17.02486 15.71160 0.29869 -0.35867 -0.12748
augment 7.06265 6.51870 8.13813 -0.70689 0.22208 0.37112
Kinetic 747.46895 725.36700 763.30846 -10.40528 4.28118 11.42094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5795526 -2.7238438 -2.7093077 0.0366092 0.0472691 -0.0512176
in kB -4.1329007 -4.3640808 -4.3407914 0.0586544 0.0757335 -0.0820596
external PRESSURE = -4.2792576 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
-----------------------------------------------------------------------------------------------
-.263E+02 0.161E+03 0.598E+02 0.264E+02 -.175E+03 -.680E+02 -.173E+00 0.136E+02 0.832E+01 -.828E-04 -.881E-03 0.188E-03
-.468E+02 -.347E+02 0.141E+03 0.402E+02 0.294E+02 -.157E+03 0.659E+01 0.533E+01 0.159E+02 0.577E-03 0.448E-03 -.263E-03
0.122E+02 0.668E+02 -.153E+03 0.291E-01 -.715E+02 0.168E+03 -.121E+02 0.463E+01 -.143E+02 -.260E-03 -.334E-03 0.221E-03
0.980E+02 -.152E+03 0.436E+02 -.127E+03 0.153E+03 -.676E+02 0.293E+02 -.743E+00 0.240E+02 -.101E-02 0.662E-03 -.139E-03
0.103E+03 0.139E+03 -.458E+00 -.106E+03 -.141E+03 0.147E+00 0.290E+01 0.238E+01 0.315E+00 -.416E-03 -.713E-03 0.424E-04
-.157E+03 0.648E+02 0.185E+02 0.161E+03 -.660E+02 -.180E+02 -.373E+01 0.117E+01 -.653E+00 0.678E-03 -.884E-03 0.433E-03
0.901E+02 -.413E+02 -.139E+03 -.919E+02 0.429E+02 0.141E+03 0.169E+01 -.149E+01 -.251E+01 -.324E-03 0.103E-02 -.274E-03
-.257E+02 -.144E+03 0.424E+02 0.255E+02 0.148E+03 -.426E+02 0.220E+00 -.326E+01 0.179E+00 -.540E-04 0.123E-02 -.161E-04
0.647E+01 0.451E+02 -.220E+02 -.630E+01 -.480E+02 0.236E+02 -.160E+00 0.281E+01 -.153E+01 -.605E-04 -.104E-03 0.181E-04
0.450E+02 0.141E+02 0.263E+02 -.477E+02 -.140E+02 -.283E+02 0.258E+01 -.179E+00 0.187E+01 -.592E-04 -.822E-04 0.653E-04
-.320E+02 0.303E+02 0.315E+02 0.335E+02 -.322E+02 -.337E+02 -.146E+01 0.189E+01 0.217E+01 0.721E-04 -.120E-03 -.198E-04
-.426E+02 -.424E+00 -.300E+02 0.445E+02 0.108E+01 0.325E+02 -.190E+01 -.637E+00 -.243E+01 0.125E-03 -.450E-04 0.924E-04
0.494E+02 -.502E-01 -.164E+02 -.527E+02 -.309E+00 0.167E+02 0.319E+01 0.357E+00 -.216E+00 -.335E-04 0.371E-04 0.636E-05
-.803E+01 -.164E+02 -.461E+02 0.938E+01 0.173E+02 0.489E+02 -.132E+01 -.911E+00 -.275E+01 -.161E-04 0.707E-04 0.438E-04
0.271E+02 -.248E+02 0.251E+02 -.299E+02 0.257E+02 -.264E+02 0.276E+01 -.957E+00 0.122E+01 0.197E-04 0.870E-04 -.888E-05
-.303E+02 -.254E+02 0.233E+02 0.327E+02 0.267E+02 -.249E+02 -.236E+01 -.124E+01 0.162E+01 -.194E-04 0.835E-04 -.127E-04
-.167E+02 -.293E+02 -.243E+02 0.169E+02 0.303E+02 0.271E+02 -.256E+00 -.957E+00 -.280E+01 -.726E-05 0.119E-03 0.287E-04
-.653E+02 -.695E+02 -.804E+01 0.721E+02 0.742E+02 0.817E+01 -.678E+01 -.474E+01 -.154E+00 -.604E-03 -.248E-03 -.597E-05
-----------------------------------------------------------------------------------------------
-.190E+02 -.171E+02 -.283E+02 -.426E-13 0.142E-13 0.266E-13 0.190E+02 0.171E+02 0.282E+02 -.148E-02 0.351E-03 0.400E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60521 2.59132 4.80780 -0.079732 -0.052458 0.035322
5.49557 4.80235 3.53958 -0.007980 -0.025187 -0.028299
3.23023 3.65184 6.88326 0.088205 -0.079783 -0.014396
2.78400 6.25355 6.13160 -0.032396 -0.011438 0.029218
3.27439 2.45908 5.75426 0.037178 0.034618 0.005986
5.92230 3.40101 4.27790 0.085470 0.033866 -0.056568
2.55358 5.09292 7.29006 -0.063917 0.154020 -0.043751
5.40662 6.44364 3.59203 0.024247 0.053971 0.008897
3.34945 1.15683 6.46025 0.008838 -0.043027 0.041355
2.07108 2.54469 4.88830 -0.067888 -0.002565 -0.053673
6.59242 2.53421 3.28013 0.013064 -0.009507 -0.048169
6.81595 3.70906 5.42732 0.010402 0.022159 0.064336
1.08505 4.92153 7.38904 -0.071164 -0.002904 0.001342
3.17534 5.51957 8.56911 0.036262 -0.022720 0.080215
4.11312 6.89559 3.01421 -0.027241 -0.022771 -0.014574
6.53658 7.03742 2.82025 0.004589 -0.013357 0.014618
5.49937 6.91776 5.01224 0.008867 0.015033 0.004847
3.59059 6.79282 6.17323 0.033196 -0.027950 -0.026707
-----------------------------------------------------------------------------------
total drift: 0.013637 0.010439 -0.023270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4380487639 eV
energy without entropy= -90.4561319787 energy(sigma->0) = -90.44407650
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.983 0.005 4.221
2 1.233 2.977 0.005 4.215
3 1.237 2.973 0.005 4.215
4 1.245 2.944 0.010 4.200
5 0.671 0.960 0.309 1.941
6 0.670 0.961 0.312 1.944
7 0.676 0.965 0.301 1.942
8 0.687 0.977 0.205 1.870
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
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 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.319
User time (sec): 155.036
System time (sec): 1.284
Elapsed time (sec): 156.662
Maximum memory used (kb): 890008.
Average memory used (kb): N/A
Minor page faults: 152737
Major page faults: 0
Voluntary context switches: 4184