iterations/neb0_image06_iter71_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:47:24
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 0.469 0.221 0.486- 6 1.64 5 1.65
2 0.541 0.468 0.407- 8 1.63 6 1.63
3 0.328 0.357 0.677- 7 1.64 5 1.65
4 0.365 0.590 0.551- 7 1.65 8 1.69
5 0.331 0.226 0.576- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.594 0.319 0.443- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.295 0.517 0.681- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.499 0.619 0.451- 17 1.49 16 1.52 2 1.63 4 1.69
9 0.328 0.107 0.663- 5 1.48
10 0.216 0.232 0.482- 5 1.49
11 0.657 0.267 0.319- 6 1.49
12 0.690 0.335 0.557- 6 1.50
13 0.148 0.539 0.676- 7 1.49
14 0.349 0.570 0.809- 7 1.48
15 0.369 0.785 0.425-
16 0.504 0.682 0.313- 8 1.52
17 0.599 0.692 0.534- 8 1.49
18 0.328 0.745 0.479-
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)
0.468740270 0.221168720 0.485597090
0.540666990 0.468483610 0.407394960
0.328089640 0.356734070 0.676686740
0.365363680 0.589975490 0.551398800
0.330686770 0.226384070 0.576293780
0.593788210 0.318986350 0.443400500
0.295286130 0.517329550 0.681497660
0.498830900 0.619311150 0.451119560
0.328320050 0.106838210 0.663287060
0.215526590 0.231737040 0.482226240
0.656685600 0.267099350 0.318991780
0.689698700 0.334726000 0.557082090
0.148395140 0.539077340 0.675834520
0.349285110 0.570076200 0.809245080
0.369274590 0.785072640 0.425379750
0.504339610 0.682001140 0.313123540
0.598849750 0.692026850 0.533846810
0.328258380 0.745490190 0.478652030
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)
0.46874027 0.22116872 0.48559709
0.54066699 0.46848361 0.40739496
0.32808964 0.35673407 0.67668674
0.36536368 0.58997549 0.55139880
0.33068677 0.22638407 0.57629378
0.59378821 0.31898635 0.44340050
0.29528613 0.51732955 0.68149766
0.49883090 0.61931115 0.45111956
0.32832005 0.10683821 0.66328706
0.21552659 0.23173704 0.48222624
0.65668560 0.26709935 0.31899178
0.68969870 0.33472600 0.55708209
0.14839514 0.53907734 0.67583452
0.34928511 0.57007620 0.80924508
0.36927459 0.78507264 0.42537975
0.50433961 0.68200114 0.31312354
0.59884975 0.69202685 0.53384681
0.32825838 0.74549019 0.47865203
position of ions in cartesian coordinates (Angst):
4.68740270 2.21168720 4.85597090
5.40666990 4.68483610 4.07394960
3.28089640 3.56734070 6.76686740
3.65363680 5.89975490 5.51398800
3.30686770 2.26384070 5.76293780
5.93788210 3.18986350 4.43400500
2.95286130 5.17329550 6.81497660
4.98830900 6.19311150 4.51119560
3.28320050 1.06838210 6.63287060
2.15526590 2.31737040 4.82226240
6.56685600 2.67099350 3.18991780
6.89698700 3.34726000 5.57082090
1.48395140 5.39077340 6.75834520
3.49285110 5.70076200 8.09245080
3.69274590 7.85072640 4.25379750
5.04339610 6.82001140 3.13123540
5.98849750 6.92026850 5.33846810
3.28258380 7.45490190 4.78652030
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
Maximum index for augmentation-charges 4066 (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) : 0.3760529E+03 (-0.1431395E+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 = 1150.92555559
-Hartree energ DENC = -2940.22063397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65349899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00301543
eigenvalues EBANDS = -268.02732352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.05289965 eV
energy without entropy = 376.05591508 energy(sigma->0) = 376.05390479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3718392E+03 (-0.3595339E+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 = 1150.92555559
-Hartree energ DENC = -2940.22063397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65349899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00319098
eigenvalues EBANDS = -639.87277093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.21365865 eV
energy without entropy = 4.21046767 energy(sigma->0) = 4.21259499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9976209E+02 (-0.9944083E+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 = 1150.92555559
-Hartree energ DENC = -2940.22063397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65349899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01547957
eigenvalues EBANDS = -739.64715320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54843503 eV
energy without entropy = -95.56391460 energy(sigma->0) = -95.55359489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4569590E+01 (-0.4558524E+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 = 1150.92555559
-Hartree energ DENC = -2940.22063397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65349899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01685295
eigenvalues EBANDS = -744.21811685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11802530 eV
energy without entropy = -100.13487825 energy(sigma->0) = -100.12364295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9458700E-01 (-0.9454535E-01)
number of electron 50.0000051 magnetization
augmentation part 2.7018954 magnetization
Broyden mixing:
rms(total) = 0.22657E+01 rms(broyden)= 0.22649E+01
rms(prec ) = 0.27681E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -2940.22063397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65349899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01657508
eigenvalues EBANDS = -744.31242598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21261230 eV
energy without entropy = -100.22918738 energy(sigma->0) = -100.21813732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8623923E+01 (-0.3079089E+01)
number of electron 50.0000042 magnetization
augmentation part 2.1354275 magnetization
Broyden mixing:
rms(total) = 0.11804E+01 rms(broyden)= 0.11801E+01
rms(prec ) = 0.13123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3042.82622307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.37047390
PAW double counting = 3151.39155888 -3089.77591176
entropy T*S EENTRO = 0.01914151
eigenvalues EBANDS = -638.32843598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58868973 eV
energy without entropy = -91.60783124 energy(sigma->0) = -91.59507024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8463060E+00 (-0.1693205E+00)
number of electron 50.0000042 magnetization
augmentation part 2.0457800 magnetization
Broyden mixing:
rms(total) = 0.48130E+00 rms(broyden)= 0.48123E+00
rms(prec ) = 0.58649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.1182 1.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3070.01218619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.50387899
PAW double counting = 4853.89243611 -4792.40136468
entropy T*S EENTRO = 0.01890918
eigenvalues EBANDS = -612.30476391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74238372 eV
energy without entropy = -90.76129290 energy(sigma->0) = -90.74868678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3844495E+00 (-0.5363274E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0651835 magnetization
Broyden mixing:
rms(total) = 0.16511E+00 rms(broyden)= 0.16510E+00
rms(prec ) = 0.22663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.1870 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3086.03936971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76525460
PAW double counting = 5609.03916213 -5547.55160422
entropy T*S EENTRO = 0.01724217
eigenvalues EBANDS = -597.14932596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35793421 eV
energy without entropy = -90.37517638 energy(sigma->0) = -90.36368160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8988315E-01 (-0.1310603E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0678976 magnetization
Broyden mixing:
rms(total) = 0.42284E-01 rms(broyden)= 0.42263E-01
rms(prec ) = 0.87430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
2.4122 1.0978 1.0978 1.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3102.45436670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76536581
PAW double counting = 5908.44590248 -5847.00944416
entropy T*S EENTRO = 0.01606395
eigenvalues EBANDS = -581.59227923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26805106 eV
energy without entropy = -90.28411501 energy(sigma->0) = -90.27340571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9823508E-02 (-0.4703772E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0576971 magnetization
Broyden mixing:
rms(total) = 0.31257E-01 rms(broyden)= 0.31245E-01
rms(prec ) = 0.55090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
2.4754 2.4754 0.9484 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3112.43781497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15566642
PAW double counting = 5924.68219429 -5863.25965158
entropy T*S EENTRO = 0.01537351
eigenvalues EBANDS = -571.97470201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25822755 eV
energy without entropy = -90.27360106 energy(sigma->0) = -90.26335206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4714584E-02 (-0.1286873E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0648162 magnetization
Broyden mixing:
rms(total) = 0.16033E-01 rms(broyden)= 0.16026E-01
rms(prec ) = 0.31416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
2.6724 2.2859 0.9380 1.1590 1.1590 1.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3113.94678449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06739507
PAW double counting = 5834.49421406 -5773.02433095
entropy T*S EENTRO = 0.01515553
eigenvalues EBANDS = -570.42929814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26294214 eV
energy without entropy = -90.27809767 energy(sigma->0) = -90.26799398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1997427E-02 (-0.2678125E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0650500 magnetization
Broyden mixing:
rms(total) = 0.13048E-01 rms(broyden)= 0.13048E-01
rms(prec ) = 0.22960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6808
3.1335 2.6299 1.5732 0.9581 1.1565 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3116.40538412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15329816
PAW double counting = 5853.13294853 -5791.66226321
entropy T*S EENTRO = 0.01487823
eigenvalues EBANDS = -568.05912395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26493956 eV
energy without entropy = -90.27981779 energy(sigma->0) = -90.26989897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4691898E-02 (-0.3639516E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0608301 magnetization
Broyden mixing:
rms(total) = 0.73035E-02 rms(broyden)= 0.72955E-02
rms(prec ) = 0.12113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
3.7767 2.4920 2.2177 0.9417 1.1027 1.1027 1.0319 1.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3118.62596554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19190564
PAW double counting = 5859.54893114 -5798.07885477
entropy T*S EENTRO = 0.01450454
eigenvalues EBANDS = -565.88085927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26963146 eV
energy without entropy = -90.28413600 energy(sigma->0) = -90.27446631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1689471E-02 (-0.5145250E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0612628 magnetization
Broyden mixing:
rms(total) = 0.56985E-02 rms(broyden)= 0.56983E-02
rms(prec ) = 0.88815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
4.7990 2.5270 2.5270 1.2174 1.2174 0.9215 1.0942 1.0903 1.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3119.16042868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20181946
PAW double counting = 5862.87307879 -5801.40033248
entropy T*S EENTRO = 0.01451635
eigenvalues EBANDS = -565.36068116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27132093 eV
energy without entropy = -90.28583728 energy(sigma->0) = -90.27615971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3234521E-02 (-0.8676351E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0616205 magnetization
Broyden mixing:
rms(total) = 0.37080E-02 rms(broyden)= 0.37050E-02
rms(prec ) = 0.53662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
5.7363 2.6938 2.2721 1.7472 1.1142 1.1142 0.9396 0.9396 1.0559 1.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3119.58556115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20570251
PAW double counting = 5863.32048277 -5801.85035773
entropy T*S EENTRO = 0.01464235
eigenvalues EBANDS = -564.94017099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27455545 eV
energy without entropy = -90.28919781 energy(sigma->0) = -90.27943624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9882953E-03 (-0.1967433E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0624538 magnetization
Broyden mixing:
rms(total) = 0.27778E-02 rms(broyden)= 0.27770E-02
rms(prec ) = 0.39047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
6.0336 2.7563 2.5296 1.7464 1.1219 1.1219 1.0226 1.0226 0.8907 1.0181
1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3119.43681259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19031654
PAW double counting = 5857.26680332 -5795.79430820
entropy T*S EENTRO = 0.01462657
eigenvalues EBANDS = -565.07687617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27554375 eV
energy without entropy = -90.29017032 energy(sigma->0) = -90.28041927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.6328641E-03 (-0.9054927E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0625728 magnetization
Broyden mixing:
rms(total) = 0.13565E-02 rms(broyden)= 0.13554E-02
rms(prec ) = 0.20668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
6.9281 3.3420 2.4784 2.4227 1.0862 1.0862 1.4747 1.0938 1.0938 0.9234
1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3119.47586210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19112313
PAW double counting = 5859.75158054 -5798.27924233
entropy T*S EENTRO = 0.01456105
eigenvalues EBANDS = -565.03904369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27617661 eV
energy without entropy = -90.29073766 energy(sigma->0) = -90.28103030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.6436757E-03 (-0.1019250E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0623581 magnetization
Broyden mixing:
rms(total) = 0.10388E-02 rms(broyden)= 0.10383E-02
rms(prec ) = 0.13148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9617
7.3271 3.7511 2.6144 2.2161 1.5590 1.0459 1.0459 1.0838 1.0838 0.9138
0.9138 0.9738 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3119.40547157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18644794
PAW double counting = 5860.21975401 -5798.74771315
entropy T*S EENTRO = 0.01454678
eigenvalues EBANDS = -565.10509108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27682029 eV
energy without entropy = -90.29136707 energy(sigma->0) = -90.28166921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4669007E-04 (-0.3840550E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0623233 magnetization
Broyden mixing:
rms(total) = 0.86549E-03 rms(broyden)= 0.86546E-03
rms(prec ) = 0.11045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9814
7.5019 3.9460 2.4980 2.4269 1.6708 1.1401 1.1401 1.1442 1.1442 1.1206
1.1206 0.9179 0.9844 0.9844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3119.41445720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18704705
PAW double counting = 5860.67726256 -5799.20533794
entropy T*S EENTRO = 0.01455567
eigenvalues EBANDS = -565.09664390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27686698 eV
energy without entropy = -90.29142265 energy(sigma->0) = -90.28171887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9986672E-04 (-0.2198450E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0622590 magnetization
Broyden mixing:
rms(total) = 0.39228E-03 rms(broyden)= 0.39149E-03
rms(prec ) = 0.52746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
7.6128 4.3318 2.6025 2.6025 1.8959 1.1366 1.1366 1.1688 1.1688 1.0267
1.0267 1.0152 1.0152 0.9359 0.6467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3119.40540115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18717130
PAW double counting = 5860.33626134 -5798.86453732
entropy T*S EENTRO = 0.01458663
eigenvalues EBANDS = -565.10575443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27696684 eV
energy without entropy = -90.29155348 energy(sigma->0) = -90.28182906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1785966E-04 (-0.4966396E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0622474 magnetization
Broyden mixing:
rms(total) = 0.44825E-03 rms(broyden)= 0.44819E-03
rms(prec ) = 0.56360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9239
7.7350 4.4298 2.6161 2.6161 1.9673 1.3579 1.1095 1.1095 0.9312 0.9312
0.9758 0.9758 1.0670 1.0670 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3119.40680454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18731885
PAW double counting = 5860.39884395 -5798.92718064
entropy T*S EENTRO = 0.01458712
eigenvalues EBANDS = -565.10445622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27698470 eV
energy without entropy = -90.29157182 energy(sigma->0) = -90.28184708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7762541E-05 (-0.1684179E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0622474 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.92555559
-Hartree energ DENC = -3119.40909122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18745879
PAW double counting = 5860.42020500 -5798.94859494
entropy T*S EENTRO = 0.01458324
eigenvalues EBANDS = -565.10226012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27699247 eV
energy without entropy = -90.29157571 energy(sigma->0) = -90.28185355
--------------------------------------------------------------------------------------------------------
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 -79.6360 2 -79.5392 3 -79.6939 4 -79.6328 5 -93.1116
6 -93.0053 7 -93.1433 8 -93.3292 9 -39.6719 10 -39.6617
11 -39.6042 12 -39.5506 13 -39.7138 14 -39.7069 15 -40.6278
16 -39.5257 17 -39.7194 18 -41.0293
E-fermi : -5.5994 XC(G=0): -2.5630 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2988 2.00000
2 -23.7645 2.00000
3 -23.7151 2.00000
4 -23.1475 2.00000
5 -14.3473 2.00000
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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
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-16.749 20.551 0.061 0.029 -0.005 -0.077 -0.036 0.007
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0.004 -0.005 -0.039 0.061 -10.329 0.052 -0.081 12.767
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 20.42905 1300.70507 -170.21074 -62.81596 -68.22604 -740.29549
Hartree 756.75068 1725.06625 637.59137 -50.34015 -48.57464 -485.91507
E(xc) -204.77919 -204.06595 -205.02805 -0.14853 -0.19335 -0.65691
Local -1356.59305 -3582.88340 -1056.60242 112.68211 114.15855 1204.03931
n-local 13.07280 14.26962 16.21397 1.41101 0.98540 -0.19828
augment 7.82214 6.95817 7.76185 -0.16104 -0.06714 0.76530
Kinetic 752.79142 734.91090 758.03711 -3.24093 1.44836 23.97658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9731004 2.4937271 -4.7038606 -2.6134794 -0.4688561 1.7154497
in kB -4.7634341 3.9953930 -7.5364188 -4.1872575 -0.7511906 2.7484546
external PRESSURE = -2.7681533 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
-----------------------------------------------------------------------------------------------
-.396E+02 0.203E+03 0.696E+02 0.413E+02 -.222E+03 -.788E+02 -.181E+01 0.197E+02 0.936E+01 0.228E-03 -.168E-02 -.739E-03
-.107E+03 -.345E+02 0.166E+03 0.105E+03 0.344E+02 -.183E+03 0.261E+01 -.237E+00 0.170E+02 0.412E-03 -.731E-04 -.311E-03
0.665E+02 0.709E+02 -.193E+03 -.604E+02 -.773E+02 0.212E+03 -.601E+01 0.617E+01 -.187E+02 0.450E-04 -.343E-03 0.112E-02
0.908E+02 -.141E+03 -.860E+01 -.997E+02 0.148E+03 0.184E+01 0.918E+01 -.776E+01 0.682E+01 -.494E-03 0.120E-02 -.121E-03
0.118E+03 0.142E+03 -.116E+02 -.120E+03 -.144E+03 0.116E+02 0.287E+01 0.226E+01 -.139E+00 0.872E-03 0.698E-04 -.116E-03
-.176E+03 0.764E+02 0.419E+02 0.179E+03 -.756E+02 -.421E+02 -.273E+01 -.793E+00 0.139E+00 -.418E-03 -.153E-02 0.328E-03
0.110E+03 -.846E+02 -.141E+03 -.111E+03 0.854E+02 0.144E+03 0.193E+01 -.789E+00 -.277E+01 -.111E-03 -.504E-03 0.425E-03
-.730E+02 -.163E+03 0.590E+02 0.800E+02 0.162E+03 -.608E+02 -.714E+01 -.369E-01 0.187E+01 0.264E-04 0.102E-02 0.141E-03
0.108E+02 0.425E+02 -.288E+02 -.109E+02 -.452E+02 0.307E+02 0.413E-01 0.261E+01 -.193E+01 -.747E-05 -.171E-03 0.461E-04
0.463E+02 0.151E+02 0.274E+02 -.488E+02 -.150E+02 -.294E+02 0.244E+01 -.103E+00 0.202E+01 -.773E-04 -.674E-04 -.690E-04
-.322E+02 0.216E+02 0.407E+02 0.336E+02 -.228E+02 -.433E+02 -.134E+01 0.106E+01 0.270E+01 0.590E-04 -.139E-03 -.102E-03
-.468E+02 0.533E+01 -.289E+02 0.488E+02 -.517E+01 0.312E+02 -.199E+01 -.369E+00 -.236E+01 0.103E-03 -.282E-04 0.103E-03
0.517E+02 -.139E+02 -.120E+02 -.549E+02 0.143E+02 0.117E+02 0.315E+01 -.456E+00 0.922E-01 -.173E-03 0.452E-04 0.101E-03
-.525E+01 -.223E+02 -.495E+02 0.651E+01 0.235E+02 0.523E+02 -.115E+01 -.113E+01 -.278E+01 -.485E-05 0.916E-04 0.163E-03
0.333E+01 -.393E+02 0.279E+02 -.175E+01 0.424E+02 -.310E+02 -.221E+01 -.257E+01 0.324E+01 -.285E-04 0.113E-03 0.771E-04
-.846E+01 -.294E+02 0.454E+02 0.821E+01 0.305E+02 -.477E+02 -.261E+00 -.117E+01 0.277E+01 0.483E-04 0.178E-03 -.152E-03
-.399E+02 -.333E+02 -.184E+02 0.420E+02 0.348E+02 0.203E+02 -.214E+01 -.157E+01 -.173E+01 0.439E-04 0.130E-03 0.690E-04
0.329E+02 -.326E+02 0.148E+01 -.355E+02 0.313E+02 0.117E+01 0.274E+01 0.232E+01 -.327E+01 -.304E-04 0.124E-03 0.836E-04
-----------------------------------------------------------------------------------------------
0.182E+01 -.172E+02 -.124E+02 -.284E-13 -.178E-13 0.426E-13 -.182E+01 0.171E+02 0.124E+02 0.492E-03 -.156E-02 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68740 2.21169 4.85597 -0.084209 -0.001083 0.158676
5.40667 4.68484 4.07395 0.352805 -0.331790 -0.153303
3.28090 3.56734 6.76687 -0.003175 -0.205757 0.037493
3.65364 5.89975 5.51399 0.266348 -0.357101 0.058267
3.30687 2.26384 5.76294 0.142528 -0.063741 -0.077836
5.93788 3.18986 4.43401 0.235783 -0.020971 0.002591
2.95286 5.17330 6.81498 0.183331 0.025568 -0.214718
4.98831 6.19311 4.51120 -0.111540 -0.164086 0.061156
3.28320 1.06838 6.63287 -0.020410 -0.130546 0.007506
2.15527 2.31737 4.82226 -0.050765 0.000032 0.011986
6.56686 2.67099 3.18992 -0.000681 -0.177694 0.132937
6.89699 3.34726 5.57082 0.005688 -0.216765 -0.038955
1.48395 5.39077 6.75835 -0.030363 0.037574 -0.120142
3.49285 5.70076 8.09245 0.111264 0.050254 -0.005258
3.69275 7.85073 4.25380 -0.623408 0.547429 0.157514
5.04340 6.82001 3.13124 -0.513103 -0.050684 0.484466
5.98850 6.92027 5.33847 -0.010167 -0.050205 0.116131
3.28258 7.45490 4.78652 0.150073 1.109567 -0.618513
-----------------------------------------------------------------------------------
total drift: 0.000397 -0.002657 0.005498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2769924672 eV
energy without entropy= -90.2915757055 energy(sigma->0) = -90.28185355
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.210
2 1.237 2.993 0.005 4.234
3 1.237 2.973 0.005 4.216
4 1.236 2.970 0.005 4.210
5 0.674 0.956 0.302 1.931
6 0.673 0.964 0.314 1.951
7 0.672 0.958 0.308 1.937
8 0.666 0.927 0.298 1.892
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.149 0.001 0.000 0.149
17 0.152 0.001 0.000 0.153
18 0.149 0.002 0.000 0.150
--------------------------------------------------
tot 9.16 15.71 1.24 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.051
User time (sec): 157.071
System time (sec): 0.980
Elapsed time (sec): 158.342
Maximum memory used (kb): 897552.
Average memory used (kb): N/A
Minor page faults: 158752
Major page faults: 0
Voluntary context switches: 4635