iterations/neb0_image08_iter128_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 02:27:04
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 0.471 0.221 0.490- 5 1.64 6 1.65
2 0.569 0.459 0.403- 6 1.64 8 1.65
3 0.325 0.350 0.679- 7 1.65 5 1.65
4 0.373 0.580 0.544- 8 1.65 7 1.65
5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.305 0.446- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.300 0.513 0.676- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.509 0.604 0.453- 16 1.48 17 1.49 2 1.65 4 1.65
9 0.329 0.098 0.660- 5 1.48
10 0.216 0.226 0.483- 5 1.49
11 0.662 0.237 0.327- 6 1.49
12 0.702 0.311 0.560- 6 1.50
13 0.155 0.541 0.665- 7 1.49
14 0.358 0.569 0.801- 7 1.49
15 0.332 0.863 0.429- 18 0.75
16 0.473 0.679 0.330- 8 1.48
17 0.609 0.678 0.536- 8 1.49
18 0.292 0.817 0.473- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470753710 0.221121120 0.490049850
0.568713220 0.459344470 0.402856240
0.324960690 0.350231220 0.678956130
0.373025940 0.580396740 0.543974840
0.331610500 0.220558820 0.576873670
0.605484640 0.305125210 0.445902900
0.300053820 0.512882090 0.675946820
0.508520550 0.603969220 0.453379120
0.328536020 0.097954190 0.660340000
0.216192030 0.226404650 0.482606800
0.662369240 0.237028970 0.326638970
0.701579110 0.311304470 0.560288440
0.154550870 0.541088000 0.664545790
0.357744390 0.568837590 0.801033010
0.331918320 0.863122650 0.428648430
0.472500890 0.678671820 0.330432070
0.609075560 0.677784680 0.535741540
0.292496680 0.816692060 0.472843320
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)
0.47075371 0.22112112 0.49004985
0.56871322 0.45934447 0.40285624
0.32496069 0.35023122 0.67895613
0.37302594 0.58039674 0.54397484
0.33161050 0.22055882 0.57687367
0.60548464 0.30512521 0.44590290
0.30005382 0.51288209 0.67594682
0.50852055 0.60396922 0.45337912
0.32853602 0.09795419 0.66034000
0.21619203 0.22640465 0.48260680
0.66236924 0.23702897 0.32663897
0.70157911 0.31130447 0.56028844
0.15455087 0.54108800 0.66454579
0.35774439 0.56883759 0.80103301
0.33191832 0.86312265 0.42864843
0.47250089 0.67867182 0.33043207
0.60907556 0.67778468 0.53574154
0.29249668 0.81669206 0.47284332
position of ions in cartesian coordinates (Angst):
4.70753710 2.21121120 4.90049850
5.68713220 4.59344470 4.02856240
3.24960690 3.50231220 6.78956130
3.73025940 5.80396740 5.43974840
3.31610500 2.20558820 5.76873670
6.05484640 3.05125210 4.45902900
3.00053820 5.12882090 6.75946820
5.08520550 6.03969220 4.53379120
3.28536020 0.97954190 6.60340000
2.16192030 2.26404650 4.82606800
6.62369240 2.37028970 3.26638970
7.01579110 3.11304470 5.60288440
1.54550870 5.41088000 6.64545790
3.57744390 5.68837590 8.01033010
3.31918320 8.63122650 4.28648430
4.72500890 6.78671820 3.30432070
6.09075560 6.77784680 5.35741540
2.92496680 8.16692060 4.72843320
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4068 (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) : 0.3743954E+03 (-0.1427565E+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 = 1078.15707614
-Hartree energ DENC = -2870.45516579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08212238
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00633957
eigenvalues EBANDS = -266.11983919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.39535109 eV
energy without entropy = 374.38901152 energy(sigma->0) = 374.39323790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3712391E+03 (-0.3584525E+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 = 1078.15707614
-Hartree energ DENC = -2870.45516579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08212238
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00462859
eigenvalues EBANDS = -637.35726921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15621009 eV
energy without entropy = 3.15158150 energy(sigma->0) = 3.15466723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9989901E+02 (-0.9955945E+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 = 1078.15707614
-Hartree energ DENC = -2870.45516579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08212238
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01505288
eigenvalues EBANDS = -737.26669867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74279508 eV
energy without entropy = -96.75784796 energy(sigma->0) = -96.74781270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4401909E+01 (-0.4391397E+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 = 1078.15707614
-Hartree energ DENC = -2870.45516579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08212238
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01924208
eigenvalues EBANDS = -741.67279665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14470386 eV
energy without entropy = -101.16394594 energy(sigma->0) = -101.15111788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8760108E-01 (-0.8756618E-01)
number of electron 50.0000178 magnetization
augmentation part 2.6964312 magnetization
Broyden mixing:
rms(total) = 0.22607E+01 rms(broyden)= 0.22598E+01
rms(prec ) = 0.27639E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -2870.45516579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08212238
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01886688
eigenvalues EBANDS = -741.76002253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23230494 eV
energy without entropy = -101.25117181 energy(sigma->0) = -101.23859390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) : 0.8613359E+01 (-0.3083986E+01)
number of electron 50.0000150 magnetization
augmentation part 2.1270397 magnetization
Broyden mixing:
rms(total) = 0.11837E+01 rms(broyden)= 0.11833E+01
rms(prec ) = 0.13160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
1.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -2972.11017386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88927262
PAW double counting = 3144.73085231 -3083.11155536
entropy T*S EENTRO = 0.01935938
eigenvalues EBANDS = -636.82892876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61894634 eV
energy without entropy = -92.63830572 energy(sigma->0) = -92.62539947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8580286E+00 (-0.1697861E+00)
number of electron 50.0000148 magnetization
augmentation part 2.0414331 magnetization
Broyden mixing:
rms(total) = 0.47948E+00 rms(broyden)= 0.47941E+00
rms(prec ) = 0.58378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1157 1.4369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -2998.27565290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04428731
PAW double counting = 4839.04129687 -4777.54137947
entropy T*S EENTRO = 0.01661147
eigenvalues EBANDS = -611.83830840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76091779 eV
energy without entropy = -91.77752926 energy(sigma->0) = -91.76645494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768985E+00 (-0.5562072E-01)
number of electron 50.0000149 magnetization
augmentation part 2.0609320 magnetization
Broyden mixing:
rms(total) = 0.16214E+00 rms(broyden)= 0.16213E+00
rms(prec ) = 0.22152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.1912 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3013.89703454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34235794
PAW double counting = 5599.22891465 -5537.73758312
entropy T*S EENTRO = 0.01480019
eigenvalues EBANDS = -597.12770176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38401931 eV
energy without entropy = -91.39881950 energy(sigma->0) = -91.38895271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8207530E-01 (-0.1302422E-01)
number of electron 50.0000149 magnetization
augmentation part 2.0627811 magnetization
Broyden mixing:
rms(total) = 0.42387E-01 rms(broyden)= 0.42367E-01
rms(prec ) = 0.85601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5895
2.4565 1.0953 1.0953 1.7110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3029.67846225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34197795
PAW double counting = 5896.22341734 -5834.78550164
entropy T*S EENTRO = 0.01468134
eigenvalues EBANDS = -582.21028408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30194400 eV
energy without entropy = -91.31662534 energy(sigma->0) = -91.30683778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8902568E-02 (-0.4532715E-02)
number of electron 50.0000148 magnetization
augmentation part 2.0522599 magnetization
Broyden mixing:
rms(total) = 0.30234E-01 rms(broyden)= 0.30222E-01
rms(prec ) = 0.53003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
2.5150 2.5150 0.9559 1.1639 1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3039.72453717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73786010
PAW double counting = 5909.36264701 -5847.93987494
entropy T*S EENTRO = 0.01507025
eigenvalues EBANDS = -572.53643402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29304144 eV
energy without entropy = -91.30811168 energy(sigma->0) = -91.29806485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4885469E-02 (-0.1392461E-02)
number of electron 50.0000149 magnetization
augmentation part 2.0598990 magnetization
Broyden mixing:
rms(total) = 0.15874E-01 rms(broyden)= 0.15865E-01
rms(prec ) = 0.30380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
2.7820 1.9675 1.9675 0.9517 1.1564 1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3040.92761531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63436706
PAW double counting = 5820.81104765 -5759.33971053
entropy T*S EENTRO = 0.01501323
eigenvalues EBANDS = -571.28325634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29792691 eV
energy without entropy = -91.31294013 energy(sigma->0) = -91.30293131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2796568E-02 (-0.2849029E-03)
number of electron 50.0000149 magnetization
augmentation part 2.0598250 magnetization
Broyden mixing:
rms(total) = 0.10739E-01 rms(broyden)= 0.10738E-01
rms(prec ) = 0.19152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
3.6059 2.5203 2.0655 1.1454 1.1454 0.9811 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3043.82115471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73983033
PAW double counting = 5845.96501151 -5784.49304861
entropy T*S EENTRO = 0.01495051
eigenvalues EBANDS = -568.49853984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30072347 eV
energy without entropy = -91.31567398 energy(sigma->0) = -91.30570698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3443878E-02 (-0.1499995E-03)
number of electron 50.0000149 magnetization
augmentation part 2.0576110 magnetization
Broyden mixing:
rms(total) = 0.47647E-02 rms(broyden)= 0.47616E-02
rms(prec ) = 0.92891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7928
3.9517 2.4701 2.1268 0.9366 1.2288 1.2288 1.1997 1.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3045.46521136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75716955
PAW double counting = 5844.94089727 -5783.46901218
entropy T*S EENTRO = 0.01499706
eigenvalues EBANDS = -566.87523502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30416735 eV
energy without entropy = -91.31916441 energy(sigma->0) = -91.30916637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3487180E-02 (-0.8672313E-04)
number of electron 50.0000149 magnetization
augmentation part 2.0577000 magnetization
Broyden mixing:
rms(total) = 0.39798E-02 rms(broyden)= 0.39775E-02
rms(prec ) = 0.63259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8927
5.3472 2.6316 2.3698 1.5180 0.9040 1.0621 1.0621 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3045.96484467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75622371
PAW double counting = 5848.53147910 -5787.05999946
entropy T*S EENTRO = 0.01507332
eigenvalues EBANDS = -566.37781385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30765453 eV
energy without entropy = -91.32272785 energy(sigma->0) = -91.31267897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1272689E-02 (-0.2864014E-04)
number of electron 50.0000148 magnetization
augmentation part 2.0566526 magnetization
Broyden mixing:
rms(total) = 0.39014E-02 rms(broyden)= 0.39004E-02
rms(prec ) = 0.53860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8814
5.8120 2.7148 2.2428 1.8691 1.1160 1.1160 0.9337 0.9337 1.0378 1.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3046.32000966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76888977
PAW double counting = 5854.18553181 -5792.71731707
entropy T*S EENTRO = 0.01505477
eigenvalues EBANDS = -566.03330418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30892722 eV
energy without entropy = -91.32398199 energy(sigma->0) = -91.31394548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1056312E-02 (-0.2770057E-04)
number of electron 50.0000149 magnetization
augmentation part 2.0572826 magnetization
Broyden mixing:
rms(total) = 0.15983E-02 rms(broyden)= 0.15959E-02
rms(prec ) = 0.26044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9827
6.8069 3.1324 2.5329 1.9273 1.1655 1.1655 1.2081 0.9804 0.9463 0.9722
0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3046.20434871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75772497
PAW double counting = 5848.45134752 -5786.98098670
entropy T*S EENTRO = 0.01501544
eigenvalues EBANDS = -566.14096340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30998353 eV
energy without entropy = -91.32499898 energy(sigma->0) = -91.31498868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6889119E-03 (-0.8167299E-05)
number of electron 50.0000149 magnetization
augmentation part 2.0576583 magnetization
Broyden mixing:
rms(total) = 0.14453E-02 rms(broyden)= 0.14449E-02
rms(prec ) = 0.19200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9690
6.9620 3.3008 2.5314 2.0960 1.6419 1.1408 1.1408 0.9609 0.9609 0.9191
0.9868 0.9868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3046.15680601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75392527
PAW double counting = 5847.68626139 -5786.21525822
entropy T*S EENTRO = 0.01501706
eigenvalues EBANDS = -566.18603927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31067244 eV
energy without entropy = -91.32568950 energy(sigma->0) = -91.31567813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2674405E-03 (-0.4127492E-05)
number of electron 50.0000149 magnetization
augmentation part 2.0577686 magnetization
Broyden mixing:
rms(total) = 0.10859E-02 rms(broyden)= 0.10854E-02
rms(prec ) = 0.13636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
7.1869 3.9156 2.5110 2.5110 1.7686 1.1705 1.1705 1.0846 1.0846 0.9307
0.9307 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3046.10980881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75123413
PAW double counting = 5846.64907948 -5785.17763520
entropy T*S EENTRO = 0.01502890
eigenvalues EBANDS = -566.23106572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31093988 eV
energy without entropy = -91.32596879 energy(sigma->0) = -91.31594952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1160791E-03 (-0.1926432E-05)
number of electron 50.0000149 magnetization
augmentation part 2.0575456 magnetization
Broyden mixing:
rms(total) = 0.56469E-03 rms(broyden)= 0.56440E-03
rms(prec ) = 0.71762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0266
7.6497 4.3526 2.7056 2.4080 1.8438 0.9923 0.9923 1.1907 1.1907 1.1146
1.0436 1.0436 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3046.12753936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75251103
PAW double counting = 5847.57979004 -5786.10889064
entropy T*S EENTRO = 0.01503456
eigenvalues EBANDS = -566.21418894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31105596 eV
energy without entropy = -91.32609052 energy(sigma->0) = -91.31606748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3152108E-04 (-0.6606657E-06)
number of electron 50.0000149 magnetization
augmentation part 2.0574096 magnetization
Broyden mixing:
rms(total) = 0.33210E-03 rms(broyden)= 0.33192E-03
rms(prec ) = 0.43482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0182
7.6624 4.5275 2.5429 2.3713 2.1833 1.0234 1.0234 1.3469 1.3469 1.2007
1.2007 1.0313 0.9434 0.9340 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3046.13973876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75345400
PAW double counting = 5848.22666066 -5786.75595738
entropy T*S EENTRO = 0.01503154
eigenvalues EBANDS = -566.20276486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31108748 eV
energy without entropy = -91.32611902 energy(sigma->0) = -91.31609800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2255443E-04 (-0.5789204E-06)
number of electron 50.0000149 magnetization
augmentation part 2.0574399 magnetization
Broyden mixing:
rms(total) = 0.21028E-03 rms(broyden)= 0.20998E-03
rms(prec ) = 0.27408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0243
7.8768 4.7959 2.7299 2.7299 2.0555 1.8114 1.0194 1.0194 1.2291 1.2291
1.1324 1.1324 0.9340 0.9340 0.8800 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3046.13036560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75313937
PAW double counting = 5847.92177558 -5786.45094918
entropy T*S EENTRO = 0.01502494
eigenvalues EBANDS = -566.21196248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31111004 eV
energy without entropy = -91.32613498 energy(sigma->0) = -91.31611835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6846952E-05 (-0.2019571E-06)
number of electron 50.0000149 magnetization
augmentation part 2.0574399 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15707614
-Hartree energ DENC = -3046.12944402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75302845
PAW double counting = 5847.85385410 -5786.38302162
entropy T*S EENTRO = 0.01502587
eigenvalues EBANDS = -566.21278700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31111689 eV
energy without entropy = -91.32614276 energy(sigma->0) = -91.31612551
--------------------------------------------------------------------------------------------------------
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 -79.7121 2 -79.6893 3 -79.7157 4 -79.7254 5 -93.1426
6 -93.1545 7 -93.1872 8 -93.1552 9 -39.6873 10 -39.6560
11 -39.6879 12 -39.6467 13 -39.7165 14 -39.7344 15 -40.3628
16 -39.6618 17 -39.6847 18 -40.3844
E-fermi : -5.7383 XC(G=0): -2.5952 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3043 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.684 -16.767 -0.039 -0.021 0.003 0.050 0.027 -0.004
-16.767 20.574 0.050 0.027 -0.004 -0.063 -0.034 0.005
-0.039 0.050 -10.252 0.012 -0.038 12.664 -0.016 0.051
-0.021 0.027 0.012 -10.255 0.062 -0.016 12.669 -0.082
0.003 -0.004 -0.038 0.062 -10.353 0.051 -0.082 12.800
0.050 -0.063 12.664 -0.016 0.051 -15.564 0.021 -0.069
0.027 -0.034 -0.016 12.669 -0.082 0.021 -15.570 0.111
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total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.137 0.073 -0.013 0.055 0.029 -0.005
0.574 0.140 0.128 0.069 -0.010 0.025 0.013 -0.002
0.137 0.128 2.261 -0.027 0.074 0.277 -0.017 0.052
0.073 0.069 -0.027 2.291 -0.121 -0.017 0.286 -0.084
-0.013 -0.010 0.074 -0.121 2.466 0.052 -0.084 0.416
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-0.005 -0.002 0.052 -0.084 0.416 0.015 -0.024 0.078
------------------------ 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 116.64182 1214.20845 -252.69532 -42.74922 -47.77783 -728.79292
Hartree 816.32200 1669.50712 560.30379 -39.59783 -33.20898 -472.40337
E(xc) -204.46367 -203.92296 -204.69598 0.03152 -0.10419 -0.67361
Local -1511.27951 -3443.32524 -895.55942 84.74989 77.49338 1175.80468
n-local 14.67192 14.52424 15.14743 -0.23428 0.53645 1.00000
augment 7.61390 6.94584 7.88241 -0.03848 0.03387 0.77086
Kinetic 749.70495 731.76575 758.37136 -2.84382 2.94657 24.38630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2555380 -2.7637359 -3.7126636 -0.6822306 -0.0807268 0.0919474
in kB -5.2159492 -4.4279949 -5.9483454 -1.0930544 -0.1293387 0.1473161
external PRESSURE = -5.1974299 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.186E+03 0.650E+02 0.353E+02 -.202E+03 -.737E+02 -.118E+01 0.162E+02 0.871E+01 0.182E-03 0.211E-03 0.203E-03
-.130E+03 -.456E+02 0.163E+03 0.134E+03 0.476E+02 -.182E+03 -.425E+01 -.197E+01 0.188E+02 0.227E-03 0.203E-03 -.452E-03
0.754E+02 0.648E+02 -.194E+03 -.718E+02 -.717E+02 0.215E+03 -.362E+01 0.683E+01 -.203E+02 -.205E-03 0.610E-04 0.560E-03
0.911E+02 -.149E+03 0.121E+02 -.104E+03 0.158E+03 -.200E+02 0.124E+02 -.839E+01 0.805E+01 0.811E-04 0.241E-03 0.179E-03
0.117E+03 0.139E+03 -.106E+02 -.120E+03 -.141E+03 0.104E+02 0.253E+01 0.229E+01 0.303E+00 -.118E-02 0.259E-03 0.107E-02
-.167E+03 0.808E+02 0.364E+02 0.170E+03 -.816E+02 -.364E+02 -.340E+01 0.761E+00 0.548E-02 0.947E-03 0.131E-02 -.548E-03
0.105E+03 -.902E+02 -.133E+03 -.106E+03 0.916E+02 0.136E+03 0.197E+01 -.134E+01 -.263E+01 0.938E-04 -.289E-03 0.130E-03
-.757E+02 -.155E+03 0.566E+02 0.772E+02 0.158E+03 -.576E+02 -.151E+01 -.302E+01 0.101E+01 0.173E-03 -.482E-03 -.197E-03
0.108E+02 0.421E+02 -.280E+02 -.109E+02 -.447E+02 0.299E+02 0.663E-01 0.266E+01 -.181E+01 -.681E-04 -.434E-04 0.725E-04
0.456E+02 0.141E+02 0.276E+02 -.480E+02 -.140E+02 -.296E+02 0.244E+01 -.113E+00 0.199E+01 -.852E-04 0.152E-07 0.422E-04
-.302E+02 0.257E+02 0.390E+02 0.314E+02 -.272E+02 -.415E+02 -.122E+01 0.147E+01 0.258E+01 0.604E-04 0.358E-04 -.709E-04
-.449E+02 0.792E+01 -.294E+02 0.469E+02 -.786E+01 0.317E+02 -.201E+01 -.143E+00 -.238E+01 0.624E-04 0.646E-04 0.169E-04
0.509E+02 -.160E+02 -.987E+01 -.540E+02 0.166E+02 0.961E+01 0.312E+01 -.603E+00 0.245E+00 0.988E-05 -.154E-04 0.572E-04
-.644E+01 -.236E+02 -.487E+02 0.769E+01 0.248E+02 0.513E+02 -.123E+01 -.120E+01 -.269E+01 -.197E-05 -.284E-06 0.185E-04
-.722E+00 -.213E+02 0.213E+02 0.327E+01 0.245E+02 -.242E+02 -.262E+01 -.309E+01 0.297E+01 0.121E-05 -.269E-04 0.471E-04
0.258E+01 -.315E+02 0.435E+02 -.338E+01 0.331E+02 -.462E+02 0.784E+00 -.162E+01 0.269E+01 0.379E-04 -.945E-05 -.184E-04
-.382E+02 -.336E+02 -.185E+02 0.403E+02 0.351E+02 0.202E+02 -.209E+01 -.156E+01 -.172E+01 -.362E-04 -.205E-04 -.158E-04
0.253E+02 -.447E+01 -.464E+01 -.279E+02 0.144E+01 0.756E+01 0.265E+01 0.313E+01 -.295E+01 0.527E-04 0.333E-04 0.897E-05
-----------------------------------------------------------------------------------------------
-.290E+01 -.103E+02 -.129E+02 -.782E-13 -.893E-13 -.977E-13 0.288E+01 0.103E+02 0.129E+02 0.354E-03 0.154E-02 0.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70754 2.21121 4.90050 0.168369 0.079617 -0.040819
5.68713 4.59344 4.02856 0.012820 0.063801 0.049957
3.24961 3.50231 6.78956 0.019753 -0.039605 -0.058359
3.73026 5.80397 5.43975 -0.064682 -0.085564 0.172788
3.31610 2.20559 5.76874 -0.086526 0.033845 0.089670
6.05485 3.05125 4.45903 -0.019534 -0.052129 0.013394
3.00054 5.12882 6.75947 0.097831 0.083919 -0.193492
5.08521 6.03969 4.53379 -0.038542 -0.076878 -0.030294
3.28536 0.97954 6.60340 0.010122 -0.009532 0.012410
2.16192 2.26405 4.82607 0.035248 -0.009323 -0.007040
6.62369 2.37029 3.26639 0.005024 0.018945 0.059266
7.01579 3.11304 5.60288 -0.056569 -0.090832 -0.042137
1.54551 5.41088 6.64546 -0.006861 0.012771 -0.011997
3.57744 5.68838 8.01033 0.022317 0.002498 -0.010885
3.31918 8.63123 4.28648 -0.078757 0.053459 0.033121
4.72501 6.78672 3.30432 -0.012813 0.001827 0.038050
6.09076 6.77785 5.35742 -0.009814 -0.091643 -0.040321
2.92497 8.16692 4.72843 0.002613 0.104824 -0.033312
-----------------------------------------------------------------------------------
total drift: -0.012883 0.005356 -0.004006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3111168862 eV
energy without entropy= -91.3261427558 energy(sigma->0) = -91.31612551
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.237 2.972 0.005 4.214
3 1.238 2.966 0.005 4.210
4 1.235 2.972 0.005 4.211
5 0.673 0.956 0.304 1.932
6 0.671 0.953 0.304 1.928
7 0.673 0.953 0.302 1.927
8 0.672 0.952 0.303 1.927
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.23 26.10
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.001
User time (sec): 157.141
System time (sec): 0.860
Elapsed time (sec): 158.173
Maximum memory used (kb): 888660.
Average memory used (kb): N/A
Minor page faults: 166389
Major page faults: 0
Voluntary context switches: 2658