iterations/neb0_image06_iter231_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:16:44
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 0.475 0.230 0.489- 5 1.64 6 1.64
2 0.578 0.480 0.486- 6 1.63 8 1.64
3 0.290 0.350 0.651- 5 1.64 7 1.65
4 0.330 0.577 0.502- 7 1.67 8 1.73
5 0.330 0.216 0.565- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.609 0.322 0.462- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.284 0.515 0.650- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.490 0.613 0.449- 16 1.49 17 1.53 2 1.64 4 1.73
9 0.334 0.105 0.664- 5 1.48
10 0.227 0.190 0.462- 5 1.48
11 0.649 0.306 0.320- 6 1.49
12 0.714 0.290 0.561- 6 1.48
13 0.146 0.547 0.698- 7 1.49
14 0.386 0.575 0.740- 7 1.48
15 0.388 0.812 0.528-
16 0.471 0.645 0.305- 8 1.49
17 0.591 0.719 0.494- 8 1.53
18 0.321 0.780 0.506-
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)
0.474746460 0.230450880 0.489147020
0.577882710 0.480140990 0.486118750
0.289855050 0.350408160 0.650822680
0.329760580 0.576768930 0.501634920
0.330151690 0.216036270 0.565356670
0.608675830 0.321669100 0.462287720
0.284042420 0.515178850 0.649661360
0.490283270 0.613171430 0.448540400
0.333701240 0.105120120 0.663581280
0.226731090 0.190283220 0.461986310
0.648671510 0.306497230 0.320011970
0.713565830 0.289861000 0.561343690
0.146097760 0.547044930 0.697582990
0.385530140 0.574512370 0.740316790
0.388217340 0.811716030 0.528254270
0.470595020 0.645245980 0.304776450
0.590789850 0.718684910 0.493696950
0.320788160 0.779727560 0.505937940
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)
0.47474646 0.23045088 0.48914702
0.57788271 0.48014099 0.48611875
0.28985505 0.35040816 0.65082268
0.32976058 0.57676893 0.50163492
0.33015169 0.21603627 0.56535667
0.60867583 0.32166910 0.46228772
0.28404242 0.51517885 0.64966136
0.49028327 0.61317143 0.44854040
0.33370124 0.10512012 0.66358128
0.22673109 0.19028322 0.46198631
0.64867151 0.30649723 0.32001197
0.71356583 0.28986100 0.56134369
0.14609776 0.54704493 0.69758299
0.38553014 0.57451237 0.74031679
0.38821734 0.81171603 0.52825427
0.47059502 0.64524598 0.30477645
0.59078985 0.71868491 0.49369695
0.32078816 0.77972756 0.50593794
position of ions in cartesian coordinates (Angst):
4.74746460 2.30450880 4.89147020
5.77882710 4.80140990 4.86118750
2.89855050 3.50408160 6.50822680
3.29760580 5.76768930 5.01634920
3.30151690 2.16036270 5.65356670
6.08675830 3.21669100 4.62287720
2.84042420 5.15178850 6.49661360
4.90283270 6.13171430 4.48540400
3.33701240 1.05120120 6.63581280
2.26731090 1.90283220 4.61986310
6.48671510 3.06497230 3.20011970
7.13565830 2.89861000 5.61343690
1.46097760 5.47044930 6.97582990
3.85530140 5.74512370 7.40316790
3.88217340 8.11716030 5.28254270
4.70595020 6.45245980 3.04776450
5.90789850 7.18684910 4.93696950
3.20788160 7.79727560 5.05937940
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4060 (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) : 0.3725612E+03 (-0.1431196E+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 = 1141.28826448
-Hartree energ DENC = -2934.69266844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35509413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01355629
eigenvalues EBANDS = -267.10077567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.56117620 eV
energy without entropy = 372.57473249 energy(sigma->0) = 372.56569496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3683165E+03 (-0.3559412E+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 = 1141.28826448
-Hartree energ DENC = -2934.69266844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35509413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00352305
eigenvalues EBANDS = -635.43433805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.24469317 eV
energy without entropy = 4.24117012 energy(sigma->0) = 4.24351882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9962504E+02 (-0.9924972E+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 = 1141.28826448
-Hartree energ DENC = -2934.69266844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35509413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02065919
eigenvalues EBANDS = -735.07651171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38034435 eV
energy without entropy = -95.40100354 energy(sigma->0) = -95.38723075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4749051E+01 (-0.4733096E+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 = 1141.28826448
-Hartree energ DENC = -2934.69266844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35509413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02725143
eigenvalues EBANDS = -739.83215472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12939513 eV
energy without entropy = -100.15664656 energy(sigma->0) = -100.13847894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9993002E-01 (-0.9988442E-01)
number of electron 50.0000184 magnetization
augmentation part 2.6819913 magnetization
Broyden mixing:
rms(total) = 0.22399E+01 rms(broyden)= 0.22390E+01
rms(prec ) = 0.27424E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -2934.69266844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35509413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02696224
eigenvalues EBANDS = -739.93179556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22932515 eV
energy without entropy = -100.25628740 energy(sigma->0) = -100.23831257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8507110E+01 (-0.3022637E+01)
number of electron 50.0000155 magnetization
augmentation part 2.1126278 magnetization
Broyden mixing:
rms(total) = 0.11727E+01 rms(broyden)= 0.11723E+01
rms(prec ) = 0.13037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
1.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3035.44110709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04555780
PAW double counting = 3116.99520070 -3055.33832865
entropy T*S EENTRO = 0.01673157
eigenvalues EBANDS = -635.92368504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72221503 eV
energy without entropy = -91.73894659 energy(sigma->0) = -91.72779221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8150053E+00 (-0.1737570E+00)
number of electron 50.0000152 magnetization
augmentation part 2.0237225 magnetization
Broyden mixing:
rms(total) = 0.48059E+00 rms(broyden)= 0.48052E+00
rms(prec ) = 0.58575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.1226 1.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3061.40444441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11957464
PAW double counting = 4770.90824885 -4709.35790229
entropy T*S EENTRO = 0.01485572
eigenvalues EBANDS = -611.11095792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90720973 eV
energy without entropy = -90.92206545 energy(sigma->0) = -90.91216164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3739927E+00 (-0.5689267E-01)
number of electron 50.0000153 magnetization
augmentation part 2.0472583 magnetization
Broyden mixing:
rms(total) = 0.16601E+00 rms(broyden)= 0.16600E+00
rms(prec ) = 0.22702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
2.1788 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3076.62583486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34596924
PAW double counting = 5490.88065572 -5429.32183808
entropy T*S EENTRO = 0.01384624
eigenvalues EBANDS = -596.74943101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53321707 eV
energy without entropy = -90.54706331 energy(sigma->0) = -90.53783249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8775598E-01 (-0.1283639E-01)
number of electron 50.0000154 magnetization
augmentation part 2.0474236 magnetization
Broyden mixing:
rms(total) = 0.43009E-01 rms(broyden)= 0.42987E-01
rms(prec ) = 0.87114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
2.3888 1.0854 1.0854 1.5316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3092.94621322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35299906
PAW double counting = 5782.80547124 -5721.30287090
entropy T*S EENTRO = 0.01371368
eigenvalues EBANDS = -581.29197663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44546109 eV
energy without entropy = -90.45917477 energy(sigma->0) = -90.45003232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1023672E-01 (-0.3589009E-02)
number of electron 50.0000153 magnetization
augmentation part 2.0388627 magnetization
Broyden mixing:
rms(total) = 0.28732E-01 rms(broyden)= 0.28722E-01
rms(prec ) = 0.54645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6469
2.4918 2.4918 0.9579 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3101.80496721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70353200
PAW double counting = 5803.46344877 -5741.97178907
entropy T*S EENTRO = 0.01384799
eigenvalues EBANDS = -572.76271252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43522437 eV
energy without entropy = -90.44907237 energy(sigma->0) = -90.43984037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4073087E-02 (-0.9963184E-03)
number of electron 50.0000153 magnetization
augmentation part 2.0451076 magnetization
Broyden mixing:
rms(total) = 0.15487E-01 rms(broyden)= 0.15479E-01
rms(prec ) = 0.31395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
2.6870 2.0158 1.4411 0.9899 1.1600 1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3104.50234489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66819635
PAW double counting = 5722.28170549 -5660.74851664
entropy T*S EENTRO = 0.01393600
eigenvalues EBANDS = -570.07568945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43929746 eV
energy without entropy = -90.45323346 energy(sigma->0) = -90.44394279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2246832E-02 (-0.2909759E-03)
number of electron 50.0000153 magnetization
augmentation part 2.0423769 magnetization
Broyden mixing:
rms(total) = 0.83213E-02 rms(broyden)= 0.83183E-02
rms(prec ) = 0.20208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
3.2962 2.4663 1.9365 1.1110 1.1110 0.9737 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3107.16316483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77380834
PAW double counting = 5749.42098168 -5687.89222468
entropy T*S EENTRO = 0.01391730
eigenvalues EBANDS = -567.51827778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44154429 eV
energy without entropy = -90.45546160 energy(sigma->0) = -90.44618339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3913258E-02 (-0.1711812E-03)
number of electron 50.0000153 magnetization
augmentation part 2.0435935 magnetization
Broyden mixing:
rms(total) = 0.69505E-02 rms(broyden)= 0.69488E-02
rms(prec ) = 0.12051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
3.5548 2.3970 2.3970 0.9396 1.1233 1.1233 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3108.81299860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76728449
PAW double counting = 5732.77017379 -5671.22845213
entropy T*S EENTRO = 0.01392801
eigenvalues EBANDS = -565.87880878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44545755 eV
energy without entropy = -90.45938556 energy(sigma->0) = -90.45010022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3275994E-02 (-0.9274644E-04)
number of electron 50.0000153 magnetization
augmentation part 2.0425813 magnetization
Broyden mixing:
rms(total) = 0.34623E-02 rms(broyden)= 0.34587E-02
rms(prec ) = 0.66027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
5.2148 2.6663 2.2271 1.3524 0.9165 1.0984 1.0984 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3109.72218741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78660979
PAW double counting = 5741.97204089 -5680.43455413
entropy T*S EENTRO = 0.01393327
eigenvalues EBANDS = -564.98799164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44873354 eV
energy without entropy = -90.46266682 energy(sigma->0) = -90.45337797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1942900E-02 (-0.2760569E-04)
number of electron 50.0000153 magnetization
augmentation part 2.0421131 magnetization
Broyden mixing:
rms(total) = 0.34737E-02 rms(broyden)= 0.34730E-02
rms(prec ) = 0.51735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9210
6.0110 2.7533 2.2814 1.9035 1.1048 1.1048 0.9448 0.9448 1.0809 1.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3110.00172096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78647476
PAW double counting = 5743.97867680 -5682.44198795
entropy T*S EENTRO = 0.01392938
eigenvalues EBANDS = -564.70946416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45067644 eV
energy without entropy = -90.46460582 energy(sigma->0) = -90.45531957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1609258E-02 (-0.3359561E-04)
number of electron 50.0000153 magnetization
augmentation part 2.0424349 magnetization
Broyden mixing:
rms(total) = 0.17046E-02 rms(broyden)= 0.17024E-02
rms(prec ) = 0.26663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0245
6.8162 3.2506 2.5849 1.9740 1.3660 1.1296 1.1296 0.9395 0.9135 1.0830
1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3110.02741519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78066117
PAW double counting = 5742.62199977 -5681.08485598
entropy T*S EENTRO = 0.01392444
eigenvalues EBANDS = -564.68001559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45228570 eV
energy without entropy = -90.46621015 energy(sigma->0) = -90.45692718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.7253148E-03 (-0.1010855E-04)
number of electron 50.0000153 magnetization
augmentation part 2.0428221 magnetization
Broyden mixing:
rms(total) = 0.12892E-02 rms(broyden)= 0.12885E-02
rms(prec ) = 0.16563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
7.1458 3.4823 2.5687 2.0766 1.5719 1.0350 1.0350 1.1235 1.1235 0.9272
0.9816 0.9816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3109.94548039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77546012
PAW double counting = 5741.65890620 -5680.12115493
entropy T*S EENTRO = 0.01392195
eigenvalues EBANDS = -564.75807965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45301102 eV
energy without entropy = -90.46693297 energy(sigma->0) = -90.45765167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2005105E-03 (-0.1928342E-05)
number of electron 50.0000153 magnetization
augmentation part 2.0427838 magnetization
Broyden mixing:
rms(total) = 0.72776E-03 rms(broyden)= 0.72767E-03
rms(prec ) = 0.95949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1060
7.5325 4.2259 2.6266 2.6266 1.7797 1.0855 1.0855 1.1517 1.1517 0.9297
0.9297 1.1640 1.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3109.93134801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77482732
PAW double counting = 5741.60193710 -5680.06421925
entropy T*S EENTRO = 0.01392139
eigenvalues EBANDS = -564.77174575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45321153 eV
energy without entropy = -90.46713292 energy(sigma->0) = -90.45785199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1432707E-03 (-0.2679665E-05)
number of electron 50.0000153 magnetization
augmentation part 2.0425708 magnetization
Broyden mixing:
rms(total) = 0.29309E-03 rms(broyden)= 0.29251E-03
rms(prec ) = 0.40659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0617
7.6078 4.4946 2.6339 2.4801 1.6659 1.6659 1.0886 1.0886 1.1447 1.1447
0.9933 0.9933 0.9311 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3109.92608344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77490189
PAW double counting = 5741.97954671 -5680.44202684
entropy T*S EENTRO = 0.01392202
eigenvalues EBANDS = -564.77703081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45335480 eV
energy without entropy = -90.46727682 energy(sigma->0) = -90.45799547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1609686E-04 (-0.2433857E-06)
number of electron 50.0000153 magnetization
augmentation part 2.0425876 magnetization
Broyden mixing:
rms(total) = 0.21886E-03 rms(broyden)= 0.21880E-03
rms(prec ) = 0.29178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0853
7.8310 4.6569 2.6064 2.6064 2.2084 1.0938 1.0938 1.4898 1.4898 1.1612
1.1612 1.0983 0.9275 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3109.92495128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77482457
PAW double counting = 5742.00797587 -5680.47037072
entropy T*S EENTRO = 0.01392117
eigenvalues EBANDS = -564.77818618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45337090 eV
energy without entropy = -90.46729207 energy(sigma->0) = -90.45801129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.1973927E-04 (-0.3443821E-06)
number of electron 50.0000153 magnetization
augmentation part 2.0426449 magnetization
Broyden mixing:
rms(total) = 0.93711E-04 rms(broyden)= 0.93495E-04
rms(prec ) = 0.13040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0812
7.9970 4.9771 3.0463 2.6396 2.1332 1.7210 1.1089 1.1089 1.2135 1.2135
1.1276 1.1276 1.0271 1.0271 0.8999 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3109.92331484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77480988
PAW double counting = 5741.78896359 -5680.25128648
entropy T*S EENTRO = 0.01392027
eigenvalues EBANDS = -564.77989873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45339063 eV
energy without entropy = -90.46731090 energy(sigma->0) = -90.45803072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2010198E-05 (-0.5939617E-07)
number of electron 50.0000153 magnetization
augmentation part 2.0426449 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.28826448
-Hartree energ DENC = -3109.92696522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77501609
PAW double counting = 5741.84030042 -5680.30269367
entropy T*S EENTRO = 0.01392050
eigenvalues EBANDS = -564.77638644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45339264 eV
energy without entropy = -90.46731315 energy(sigma->0) = -90.45803281
--------------------------------------------------------------------------------------------------------
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 -79.7445 2 -79.7215 3 -79.6838 4 -79.5231 5 -93.0929
6 -93.1219 7 -93.1571 8 -93.3817 9 -39.6169 10 -39.5859
11 -39.7214 12 -39.7409 13 -39.8195 14 -39.5926 15 -40.5222
16 -39.7032 17 -39.6399 18 -40.6745
E-fermi : -5.6812 XC(G=0): -2.5652 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2970 2.00000
2 -23.7934 2.00000
3 -23.6715 2.00000
4 -23.1379 2.00000
5 -14.1980 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.689 -16.774 -0.036 -0.024 0.005 0.045 0.030 -0.006
-16.774 20.583 0.046 0.031 -0.006 -0.058 -0.039 0.008
-0.036 0.046 -10.263 0.011 -0.047 12.680 -0.014 0.063
-0.024 0.031 0.011 -10.252 0.051 -0.014 12.665 -0.069
0.005 -0.006 -0.047 0.051 -10.364 0.063 -0.069 12.814
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-0.006 0.008 0.063 -0.069 12.814 -0.085 0.092 -15.766
total augmentation occupancy for first ion, spin component: 1
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0.128 0.117 2.275 -0.027 0.098 0.285 -0.016 0.066
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-0.008 -0.003 0.066 -0.069 0.424 0.019 -0.019 0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 443.14488 1282.74966 -584.60842 -41.03867 -90.15752 -568.65846
Hartree 1076.38035 1720.96217 312.58915 -36.75838 -61.95688 -377.15502
E(xc) -204.12744 -203.70182 -204.87483 -0.02498 0.03906 -0.44087
Local -2091.86831 -3563.16993 -322.33961 77.82649 152.13624 930.91711
n-local 15.71245 14.27040 15.24970 1.67382 -1.74981 0.31767
augment 7.15641 6.92839 7.97022 -0.21002 0.18976 0.48813
Kinetic 739.41834 734.85355 765.58451 -4.27917 2.45813 15.77891
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6502713 0.4254698 -2.8962262 -2.8109267 0.9589908 1.2474784
in kB -10.6549139 0.6816780 -4.6402679 -4.5036030 1.5364734 1.9986816
external PRESSURE = -4.8711679 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
-----------------------------------------------------------------------------------------------
-.490E+02 0.187E+03 0.773E+02 0.510E+02 -.201E+03 -.872E+02 -.183E+01 0.146E+02 0.994E+01 0.829E-04 -.282E-03 -.293E-04
-.187E+03 -.668E+02 0.805E+00 0.199E+03 0.726E+02 0.118E+02 -.123E+02 -.572E+01 -.128E+02 -.269E-03 0.244E-03 -.195E-03
0.128E+03 0.680E+02 -.169E+03 -.135E+03 -.738E+02 0.186E+03 0.734E+01 0.600E+01 -.171E+02 -.102E-04 0.227E-03 -.209E-04
0.149E+03 -.116E+03 0.982E+02 -.165E+03 0.121E+03 -.118E+03 0.175E+02 -.514E+01 0.193E+02 0.361E-03 0.275E-03 0.186E-03
0.970E+02 0.154E+03 -.791E+01 -.996E+02 -.157E+03 0.797E+01 0.248E+01 0.283E+01 -.102E-01 -.153E-04 -.379E-03 -.767E-04
-.169E+03 0.810E+02 0.583E+02 0.172E+03 -.806E+02 -.590E+02 -.297E+01 -.367E+00 0.649E+00 0.993E-04 -.124E-03 -.606E-04
0.969E+02 -.898E+02 -.138E+03 -.959E+02 0.920E+02 0.141E+03 -.688E+00 -.229E+01 -.328E+01 0.570E-04 0.385E-03 0.970E-04
-.538E+02 -.154E+03 0.844E+02 0.583E+02 0.155E+03 -.890E+02 -.506E+01 -.109E+01 0.460E+01 -.162E-03 0.212E-03 -.381E-04
0.739E+01 0.405E+02 -.320E+02 -.722E+01 -.430E+02 0.342E+02 -.448E-01 0.240E+01 -.214E+01 -.537E-05 -.562E-04 0.136E-05
0.401E+02 0.225E+02 0.310E+02 -.423E+02 -.231E+02 -.333E+02 0.223E+01 0.564E+00 0.221E+01 0.152E-04 -.380E-04 0.347E-05
-.268E+02 0.129E+02 0.482E+02 0.277E+02 -.134E+02 -.513E+02 -.842E+00 0.282E+00 0.307E+01 0.997E-05 -.199E-04 -.266E-04
-.450E+02 0.174E+02 -.249E+02 0.474E+02 -.183E+02 0.271E+02 -.230E+01 0.642E+00 -.221E+01 0.746E-05 -.749E-05 0.496E-05
0.454E+02 -.173E+02 -.251E+02 -.482E+02 0.181E+02 0.258E+02 0.290E+01 -.606E+00 -.110E+01 0.277E-04 0.202E-04 0.469E-04
-.171E+02 -.251E+02 -.490E+02 0.193E+02 0.263E+02 0.513E+02 -.217E+01 -.129E+01 -.190E+01 -.255E-04 0.363E-04 0.159E-04
-.125E+02 -.346E+02 -.890E+01 0.158E+02 0.369E+02 0.101E+02 -.398E+01 -.201E+01 -.143E+01 -.917E-05 0.919E-05 -.153E-05
-.152E+01 -.214E+02 0.517E+02 0.102E+01 0.219E+02 -.549E+02 0.410E+00 -.752E+00 0.307E+01 0.618E-05 0.396E-04 0.986E-05
-.344E+02 -.389E+02 -.479E+01 0.356E+02 0.408E+02 0.593E+01 -.209E+01 -.196E+01 -.744E+00 -.773E-04 0.215E-04 -.318E-04
0.306E+02 -.268E+02 0.750E+01 -.341E+02 0.257E+02 -.858E+01 0.419E+01 0.196E+01 0.131E+01 0.621E-04 0.297E-04 0.214E-04
-----------------------------------------------------------------------------------------------
-.274E+01 -.809E+01 -.142E+01 0.568E-13 -.128E-12 0.870E-13 0.275E+01 0.807E+01 0.142E+01 0.155E-03 0.593E-03 -.938E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74746 2.30451 4.89147 0.093551 -0.035400 0.020403
5.77883 4.80141 4.86119 -0.032797 0.072062 -0.125911
2.89855 3.50408 6.50823 0.107093 0.251825 -0.068480
3.29761 5.76769 5.01635 0.897276 -0.227025 -0.044230
3.30152 2.16036 5.65357 -0.175171 -0.072834 0.054877
6.08676 3.21669 4.62288 -0.117318 -0.019406 -0.070111
2.84042 5.15179 6.49661 0.349207 -0.134710 -0.008617
4.90283 6.13171 4.48540 -0.545587 -0.130640 -0.011821
3.33701 1.05120 6.63581 0.125361 -0.086889 0.026826
2.26731 1.90283 4.61986 -0.022074 0.024810 -0.084987
6.48672 3.06497 3.20012 0.076769 -0.212998 0.006648
7.13566 2.89861 5.61344 0.145856 -0.239650 0.000129
1.46098 5.47045 6.97583 0.092473 0.201196 -0.400571
3.85530 5.74512 7.40317 0.019341 -0.143527 0.360780
3.88217 8.11716 5.28254 -0.743689 0.327581 -0.200083
4.70595 6.45246 3.04776 -0.088725 -0.254904 -0.085645
5.90790 7.18685 4.93697 -0.883145 -0.117499 0.401937
3.20788 7.79728 5.05938 0.701579 0.798009 0.228855
-----------------------------------------------------------------------------------
total drift: 0.009585 -0.017240 0.005555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4533926448 eV
energy without entropy= -90.4673131476 energy(sigma->0) = -90.45803281
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.237 2.982 0.005 4.225
3 1.237 2.970 0.005 4.212
4 1.246 2.923 0.006 4.176
5 0.672 0.959 0.309 1.940
6 0.675 0.964 0.313 1.952
7 0.672 0.950 0.294 1.917
8 0.669 0.917 0.274 1.860
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.150 0.001 0.000 0.152
--------------------------------------------------
tot 9.16 15.65 1.21 26.03
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): 157.167
User time (sec): 156.327
System time (sec): 0.840
Elapsed time (sec): 157.271
Maximum memory used (kb): 884128.
Average memory used (kb): N/A
Minor page faults: 147682
Major page faults: 0
Voluntary context switches: 2636