iterations/neb0_image07_iter74_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 23:55:48
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 0.470 0.221 0.487- 5 1.64 6 1.64
2 0.551 0.463 0.403- 6 1.63 8 1.64
3 0.330 0.354 0.676- 7 1.64 5 1.65
4 0.369 0.588 0.549- 7 1.64 8 1.65
5 0.332 0.224 0.575- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.599 0.313 0.444- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.299 0.516 0.679- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.503 0.611 0.455- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.327 0.103 0.659- 5 1.48
10 0.218 0.233 0.482- 5 1.48
11 0.662 0.256 0.322- 6 1.48
12 0.692 0.325 0.559- 6 1.49
13 0.152 0.539 0.671- 7 1.49
14 0.355 0.570 0.806- 7 1.49
15 0.351 0.817 0.422- 18 0.76
16 0.482 0.684 0.328- 8 1.48
17 0.604 0.680 0.539- 8 1.49
18 0.315 0.776 0.475- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470054690 0.220696200 0.486929320
0.551492000 0.463206040 0.403417580
0.329558510 0.354313890 0.676172480
0.368723820 0.587904820 0.549056390
0.332037150 0.224340490 0.575292210
0.599186980 0.312769110 0.443829530
0.299000960 0.515722510 0.678871290
0.502637910 0.610514100 0.454922430
0.326694010 0.102907510 0.659183160
0.217614000 0.232772410 0.481910760
0.661832230 0.255853850 0.322265830
0.692108790 0.324649160 0.559201340
0.152164680 0.539177220 0.670574580
0.354944140 0.570419450 0.805884310
0.350940610 0.817189330 0.421865100
0.481736630 0.684029970 0.327986170
0.604085680 0.680355810 0.538755310
0.315273340 0.775696090 0.474940160
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)
0.47005469 0.22069620 0.48692932
0.55149200 0.46320604 0.40341758
0.32955851 0.35431389 0.67617248
0.36872382 0.58790482 0.54905639
0.33203715 0.22434049 0.57529221
0.59918698 0.31276911 0.44382953
0.29900096 0.51572251 0.67887129
0.50263791 0.61051410 0.45492243
0.32669401 0.10290751 0.65918316
0.21761400 0.23277241 0.48191076
0.66183223 0.25585385 0.32226583
0.69210879 0.32464916 0.55920134
0.15216468 0.53917722 0.67057458
0.35494414 0.57041945 0.80588431
0.35094061 0.81718933 0.42186510
0.48173663 0.68402997 0.32798617
0.60408568 0.68035581 0.53875531
0.31527334 0.77569609 0.47494016
position of ions in cartesian coordinates (Angst):
4.70054690 2.20696200 4.86929320
5.51492000 4.63206040 4.03417580
3.29558510 3.54313890 6.76172480
3.68723820 5.87904820 5.49056390
3.32037150 2.24340490 5.75292210
5.99186980 3.12769110 4.43829530
2.99000960 5.15722510 6.78871290
5.02637910 6.10514100 4.54922430
3.26694010 1.02907510 6.59183160
2.17614000 2.32772410 4.81910760
6.61832230 2.55853850 3.22265830
6.92108790 3.24649160 5.59201340
1.52164680 5.39177220 6.70574580
3.54944140 5.70419450 8.05884310
3.50940610 8.17189330 4.21865100
4.81736630 6.84029970 3.27986170
6.04085680 6.80355810 5.38755310
3.15273340 7.75696090 4.74940160
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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 : 624
total energy-change (2. order) : 0.3784267E+03 (-0.1428542E+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 = 1129.53718901
-Hartree energ DENC = -2918.29015242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46059219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00022164
eigenvalues EBANDS = -266.00596893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.42669948 eV
energy without entropy = 378.42647783 energy(sigma->0) = 378.42662559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3740265E+03 (-0.3608315E+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 = 1129.53718901
-Hartree energ DENC = -2918.29015242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46059219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00540666
eigenvalues EBANDS = -640.03767783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.40017560 eV
energy without entropy = 4.39476894 energy(sigma->0) = 4.39837338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008074E+03 (-0.1004828E+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 = 1129.53718901
-Hartree energ DENC = -2918.29015242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46059219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01521855
eigenvalues EBANDS = -740.85492204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.40725673 eV
energy without entropy = -96.42247527 energy(sigma->0) = -96.41232957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4489953E+01 (-0.4479416E+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 = 1129.53718901
-Hartree energ DENC = -2918.29015242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46059219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997634
eigenvalues EBANDS = -745.34963285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.89720974 eV
energy without entropy = -100.91718608 energy(sigma->0) = -100.90386852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8825805E-01 (-0.8822065E-01)
number of electron 50.0000076 magnetization
augmentation part 2.7002808 magnetization
Broyden mixing:
rms(total) = 0.22808E+01 rms(broyden)= 0.22799E+01
rms(prec ) = 0.27815E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -2918.29015242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46059219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01958496
eigenvalues EBANDS = -745.43749953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98546780 eV
energy without entropy = -101.00505276 energy(sigma->0) = -100.99199612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8640529E+01 (-0.3069762E+01)
number of electron 50.0000064 magnetization
augmentation part 2.1349676 magnetization
Broyden mixing:
rms(total) = 0.11944E+01 rms(broyden)= 0.11941E+01
rms(prec ) = 0.13270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
1.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3020.50181016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23690147
PAW double counting = 3174.73043140 -3113.13039739
entropy T*S EENTRO = 0.02067082
eigenvalues EBANDS = -639.87307525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.34493890 eV
energy without entropy = -92.36560972 energy(sigma->0) = -92.35182918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8780642E+00 (-0.1664689E+00)
number of electron 50.0000062 magnetization
augmentation part 2.0472806 magnetization
Broyden mixing:
rms(total) = 0.48209E+00 rms(broyden)= 0.48202E+00
rms(prec ) = 0.58678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
1.1113 1.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3047.77014902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.42380194
PAW double counting = 4925.96200395 -4864.49810340
entropy T*S EENTRO = 0.01769246
eigenvalues EBANDS = -613.77446082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.46687468 eV
energy without entropy = -91.48456714 energy(sigma->0) = -91.47277217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3836523E+00 (-0.5538698E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0663278 magnetization
Broyden mixing:
rms(total) = 0.16263E+00 rms(broyden)= 0.16262E+00
rms(prec ) = 0.22290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.1896 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3063.80673944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72155585
PAW double counting = 5709.98149782 -5648.53121962
entropy T*S EENTRO = 0.01557474
eigenvalues EBANDS = -598.63623196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08322239 eV
energy without entropy = -91.09879714 energy(sigma->0) = -91.08841397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8449378E-01 (-0.1338292E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0688248 magnetization
Broyden mixing:
rms(total) = 0.42562E-01 rms(broyden)= 0.42541E-01
rms(prec ) = 0.86902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5961
2.4645 1.0985 1.0985 1.7230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3079.77694173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71489412
PAW double counting = 6016.78893152 -5955.39261951
entropy T*S EENTRO = 0.01536227
eigenvalues EBANDS = -583.52069550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99872862 eV
energy without entropy = -91.01409089 energy(sigma->0) = -91.00384937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9550627E-02 (-0.4949387E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0579030 magnetization
Broyden mixing:
rms(total) = 0.31488E-01 rms(broyden)= 0.31475E-01
rms(prec ) = 0.54128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6305
2.4610 2.4610 0.9355 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3090.34234410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12696513
PAW double counting = 6032.87332369 -5971.49255997
entropy T*S EENTRO = 0.01568224
eigenvalues EBANDS = -573.34258518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98917799 eV
energy without entropy = -91.00486023 energy(sigma->0) = -90.99440540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4483853E-02 (-0.1296220E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0648630 magnetization
Broyden mixing:
rms(total) = 0.13887E-01 rms(broyden)= 0.13879E-01
rms(prec ) = 0.29925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
2.7631 2.2425 0.9303 1.1519 1.1519 1.6135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3091.27334169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02044115
PAW double counting = 5947.05545258 -5885.62742750
entropy T*S EENTRO = 0.01553928
eigenvalues EBANDS = -572.35666587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99366184 eV
energy without entropy = -91.00920112 energy(sigma->0) = -90.99884160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3130591E-02 (-0.3853785E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0673278 magnetization
Broyden mixing:
rms(total) = 0.15425E-01 rms(broyden)= 0.15423E-01
rms(prec ) = 0.23614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
3.3233 2.6433 1.8010 1.0113 1.0113 1.1314 1.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3094.00345018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09849457
PAW double counting = 5958.86792040 -5897.43214558
entropy T*S EENTRO = 0.01547799
eigenvalues EBANDS = -569.71542984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99679243 eV
energy without entropy = -91.01227042 energy(sigma->0) = -91.00195176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3675919E-02 (-0.3248022E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0624645 magnetization
Broyden mixing:
rms(total) = 0.58488E-02 rms(broyden)= 0.58405E-02
rms(prec ) = 0.10437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
4.1241 2.5053 2.2474 1.1121 1.1121 0.9819 1.0428 1.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3095.86709930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13350027
PAW double counting = 5966.71688033 -5905.28735357
entropy T*S EENTRO = 0.01557873
eigenvalues EBANDS = -567.88431501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00046835 eV
energy without entropy = -91.01604708 energy(sigma->0) = -91.00566126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2405209E-02 (-0.5910033E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0618949 magnetization
Broyden mixing:
rms(total) = 0.59804E-02 rms(broyden)= 0.59796E-02
rms(prec ) = 0.85022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
5.4686 2.6721 2.3942 1.5335 1.1044 1.1044 0.9225 1.0137 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3096.65164364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15411840
PAW double counting = 5976.64313894 -5915.21424562
entropy T*S EENTRO = 0.01557399
eigenvalues EBANDS = -567.12215583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00287356 eV
energy without entropy = -91.01844755 energy(sigma->0) = -91.00806489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2794022E-02 (-0.3481118E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0623010 magnetization
Broyden mixing:
rms(total) = 0.36582E-02 rms(broyden)= 0.36577E-02
rms(prec ) = 0.50709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9717
6.2566 2.7549 2.4215 2.0758 0.9575 0.9575 1.1090 1.1090 1.0374 1.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3096.87376278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15008410
PAW double counting = 5972.16043295 -5910.73252207
entropy T*S EENTRO = 0.01556864
eigenvalues EBANDS = -566.89780864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00566758 eV
energy without entropy = -91.02123623 energy(sigma->0) = -91.01085713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1250383E-02 (-0.5124223E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0643572 magnetization
Broyden mixing:
rms(total) = 0.33484E-02 rms(broyden)= 0.33459E-02
rms(prec ) = 0.42965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0467
6.8024 3.2985 2.6120 1.8804 1.6234 1.0870 1.0870 1.1339 1.1339 0.9275
0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3096.61191063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12917084
PAW double counting = 5963.56472910 -5902.13275215
entropy T*S EENTRO = 0.01554623
eigenvalues EBANDS = -567.14404156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00691797 eV
energy without entropy = -91.02246419 energy(sigma->0) = -91.01210004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5276377E-03 (-0.1397776E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0635563 magnetization
Broyden mixing:
rms(total) = 0.10934E-02 rms(broyden)= 0.10922E-02
rms(prec ) = 0.13821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0395
7.1543 3.5652 2.6335 2.3074 1.7503 1.0720 1.0720 1.0942 1.0942 0.9088
0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3096.72054726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13586618
PAW double counting = 5968.76751211 -5907.33748721
entropy T*S EENTRO = 0.01555603
eigenvalues EBANDS = -567.04068566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00744560 eV
energy without entropy = -91.02300164 energy(sigma->0) = -91.01263095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.1852121E-03 (-0.2974539E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0634484 magnetization
Broyden mixing:
rms(total) = 0.59894E-03 rms(broyden)= 0.59878E-03
rms(prec ) = 0.77014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0416
7.4214 4.0138 2.5335 2.4366 1.7869 1.1075 1.1075 1.1247 1.1247 1.0358
1.0358 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3096.66324057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13285194
PAW double counting = 5968.68731855 -5907.25694681
entropy T*S EENTRO = 0.01555576
eigenvalues EBANDS = -567.09550989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00763082 eV
energy without entropy = -91.02318658 energy(sigma->0) = -91.01281607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5649879E-04 (-0.5641288E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0633721 magnetization
Broyden mixing:
rms(total) = 0.19106E-03 rms(broyden)= 0.19076E-03
rms(prec ) = 0.30689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0702
7.6816 4.4706 2.6237 2.6237 1.8708 1.6262 1.0996 1.0996 1.1340 1.1340
0.9234 0.9234 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3096.66317439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13308355
PAW double counting = 5968.99650505 -5907.56631662
entropy T*S EENTRO = 0.01555886
eigenvalues EBANDS = -567.09568398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00768731 eV
energy without entropy = -91.02324618 energy(sigma->0) = -91.01287360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4539557E-04 (-0.5298268E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0633376 magnetization
Broyden mixing:
rms(total) = 0.22609E-03 rms(broyden)= 0.22602E-03
rms(prec ) = 0.29009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0596
7.8530 4.7615 2.7905 2.6285 1.8625 1.8625 1.0919 1.0919 1.0977 1.0977
1.0485 1.0485 0.9314 0.9314 0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3096.66400263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13333555
PAW double counting = 5969.29810253 -5907.86803861
entropy T*S EENTRO = 0.01555882
eigenvalues EBANDS = -567.09502857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00773271 eV
energy without entropy = -91.02329153 energy(sigma->0) = -91.01291898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1096671E-04 (-0.1191230E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0633286 magnetization
Broyden mixing:
rms(total) = 0.16466E-03 rms(broyden)= 0.16465E-03
rms(prec ) = 0.20070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0893
7.9703 4.9829 2.9025 2.7165 2.1210 2.1210 1.1249 1.1249 1.2457 1.2457
1.1041 1.1041 0.9040 0.9040 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3096.66516279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13342925
PAW double counting = 5969.34251900 -5907.91247233
entropy T*S EENTRO = 0.01555680
eigenvalues EBANDS = -567.09395382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00774368 eV
energy without entropy = -91.02330047 energy(sigma->0) = -91.01292927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 383
total energy-change (2. order) :-0.5603685E-05 (-0.1907489E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0633286 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.53718901
-Hartree energ DENC = -3096.66905037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13364728
PAW double counting = 5969.31048574 -5907.88046077
entropy T*S EENTRO = 0.01555534
eigenvalues EBANDS = -567.09026671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00774928 eV
energy without entropy = -91.02330462 energy(sigma->0) = -91.01293439
--------------------------------------------------------------------------------------------------------
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 -79.6869 2 -79.6524 3 -79.7221 4 -79.7590 5 -93.0957
6 -93.0669 7 -93.1784 8 -93.1614 9 -39.7014 10 -39.6800
11 -39.7007 12 -39.6481 13 -39.6898 14 -39.6971 15 -40.2703
16 -39.6819 17 -39.7032 18 -40.3899
E-fermi : -5.7386 XC(G=0): -2.5733 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3673 2.00000
2 -23.8266 2.00000
3 -23.8091 2.00000
4 -23.2481 2.00000
5 -14.3075 2.00000
6 -13.0852 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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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 56.75799 1269.25894 -196.48190 -61.93024 -53.23863 -731.55873
Hartree 776.74493 1710.97668 608.94014 -51.56868 -38.50775 -475.72950
E(xc) -204.87655 -204.22047 -205.09023 -0.07588 -0.11139 -0.64948
Local -1413.23047 -3539.20538 -1000.12561 114.36906 88.84759 1183.17339
n-local 14.44372 14.66018 16.25535 0.44335 0.34608 0.26522
augment 7.69565 6.95196 7.77986 -0.07479 0.01511 0.77823
Kinetic 753.19806 734.41025 757.93021 -2.88203 2.32740 24.11707
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7336187 0.3652003 -3.2591203 -1.7192188 -0.3215797 0.3962054
in kB -2.7775646 0.5851156 -5.2216886 -2.7544933 -0.5152277 0.6347913
external PRESSURE = -2.4713792 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.198E+03 0.684E+02 0.396E+02 -.216E+03 -.774E+02 -.167E+01 0.182E+02 0.895E+01 -.187E-04 -.299E-03 -.171E-03
-.114E+03 -.416E+02 0.171E+03 0.114E+03 0.427E+02 -.190E+03 0.237E+00 -.946E+00 0.191E+02 -.129E-03 0.215E-03 -.192E-03
0.684E+02 0.681E+02 -.194E+03 -.630E+02 -.745E+02 0.214E+03 -.544E+01 0.640E+01 -.190E+02 -.291E-03 0.382E-03 -.519E-03
0.925E+02 -.149E+03 0.643E+00 -.104E+03 0.158E+03 -.765E+01 0.118E+02 -.908E+01 0.693E+01 -.149E-03 0.161E-03 -.473E-04
0.120E+03 0.141E+03 -.120E+02 -.123E+03 -.143E+03 0.117E+02 0.274E+01 0.214E+01 0.423E+00 0.191E-03 -.561E-03 -.635E-03
-.174E+03 0.788E+02 0.396E+02 0.177E+03 -.785E+02 -.395E+02 -.308E+01 -.475E+00 -.539E-01 -.305E-03 0.544E-04 -.509E-04
0.108E+03 -.847E+02 -.141E+03 -.110E+03 0.859E+02 0.143E+03 0.184E+01 -.120E+01 -.222E+01 0.193E-03 0.110E-02 -.669E-03
-.801E+02 -.157E+03 0.558E+02 0.833E+02 0.159E+03 -.573E+02 -.304E+01 -.205E+01 0.153E+01 -.677E-03 -.294E-03 0.357E-03
0.118E+02 0.425E+02 -.280E+02 -.119E+02 -.453E+02 0.299E+02 0.116E+00 0.268E+01 -.185E+01 -.969E-05 -.708E-04 -.204E-04
0.466E+02 0.142E+02 0.277E+02 -.492E+02 -.140E+02 -.299E+02 0.248E+01 -.175E+00 0.204E+01 -.249E-05 -.181E-04 -.200E-04
-.321E+02 0.231E+02 0.399E+02 0.335E+02 -.245E+02 -.425E+02 -.136E+01 0.120E+01 0.268E+01 -.232E-06 -.176E-04 -.283E-04
-.462E+02 0.635E+01 -.299E+02 0.483E+02 -.621E+01 0.324E+02 -.197E+01 -.276E+00 -.246E+01 0.158E-04 0.152E-05 0.158E-04
0.516E+02 -.144E+02 -.112E+02 -.547E+02 0.149E+02 0.110E+02 0.313E+01 -.495E+00 0.167E+00 0.300E-04 0.242E-04 -.507E-05
-.579E+01 -.227E+02 -.492E+02 0.699E+01 0.239E+02 0.518E+02 -.117E+01 -.116E+01 -.270E+01 -.431E-05 0.477E-04 -.146E-04
0.229E+01 -.309E+02 0.259E+02 -.424E+00 0.338E+02 -.291E+02 -.225E+01 -.269E+01 0.345E+01 0.510E-05 -.222E-04 0.489E-04
-.223E+01 -.313E+02 0.447E+02 0.167E+01 0.329E+02 -.474E+02 0.397E+00 -.158E+01 0.281E+01 -.155E-04 -.108E-05 0.190E-04
-.399E+02 -.329E+02 -.192E+02 0.421E+02 0.343E+02 0.209E+02 -.213E+01 -.150E+01 -.177E+01 -.616E-04 -.560E-05 -.112E-05
0.278E+02 -.194E+02 -.345E+01 -.302E+02 0.173E+02 0.661E+01 0.238E+01 0.271E+01 -.344E+01 0.446E-04 -.643E-04 0.461E-04
-----------------------------------------------------------------------------------------------
-.294E+01 -.117E+02 -.145E+02 0.142E-13 0.711E-14 0.728E-13 0.295E+01 0.117E+02 0.145E+02 -.118E-02 0.627E-03 -.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70055 2.20696 4.86929 0.171538 -0.059317 -0.065654
5.51492 4.63206 4.03418 0.141747 0.145023 -0.086727
3.29559 3.54314 6.76172 0.016834 -0.021059 0.094122
3.68724 5.87905 5.49056 0.059989 -0.017057 -0.084396
3.32037 2.24340 5.75292 -0.022612 -0.006282 0.063449
5.99187 3.12769 4.43830 0.054620 -0.131889 0.031741
2.99001 5.15723 6.78871 -0.044418 0.028674 0.068202
5.02638 6.10514 4.54922 0.075558 -0.140336 -0.002738
3.26694 1.02908 6.59183 0.003906 -0.124007 0.072024
2.17614 2.32772 4.81911 -0.159548 -0.008410 -0.115507
6.61832 2.55854 3.22266 0.025837 -0.180271 0.043949
6.92109 3.24649 5.59201 0.110275 -0.129156 0.055418
1.52165 5.39177 6.70575 0.031114 0.011741 -0.037966
3.54944 5.70419 8.05884 0.019555 -0.038157 -0.092395
3.50941 8.17189 4.21865 -0.379230 0.167002 0.242217
4.81737 6.84030 3.27986 -0.163436 -0.013318 0.084974
6.04086 6.80356 5.38755 0.065166 -0.070195 0.009929
3.15273 7.75696 4.74940 -0.006896 0.587012 -0.280644
-----------------------------------------------------------------------------------
total drift: 0.014672 0.009139 -0.013773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0077492799 eV
energy without entropy= -91.0233046232 energy(sigma->0) = -91.01293439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.975 0.005 4.216
2 1.237 2.984 0.005 4.226
3 1.237 2.972 0.005 4.214
4 1.235 2.979 0.005 4.218
5 0.675 0.965 0.309 1.948
6 0.674 0.967 0.313 1.954
7 0.672 0.957 0.307 1.936
8 0.674 0.956 0.306 1.935
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.17 15.76 1.26 26.19
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.294
User time (sec): 156.495
System time (sec): 0.800
Elapsed time (sec): 157.433
Maximum memory used (kb): 894608.
Average memory used (kb): N/A
Minor page faults: 133068
Major page faults: 0
Voluntary context switches: 2804