iterations/neb0_image08_iter18_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:18:07
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 0.220 0.490- 6 1.65 5 1.65
2 0.557 0.457 0.396- 8 1.65 6 1.65
3 0.329 0.358 0.674- 5 1.63 7 1.65
4 0.364 0.593 0.543- 7 1.65 8 1.69
5 0.334 0.223 0.582- 9 1.49 10 1.50 3 1.63 1 1.65
6 0.603 0.305 0.442- 11 1.49 12 1.50 1 1.65 2 1.65
7 0.294 0.520 0.674- 14 1.52 13 1.53 3 1.65 4 1.65
8 0.502 0.605 0.445- 17 1.48 16 1.49 2 1.65 4 1.69
9 0.338 0.107 0.676- 5 1.49
10 0.216 0.218 0.490- 5 1.50
11 0.662 0.231 0.326- 6 1.49
12 0.700 0.315 0.555- 6 1.50
13 0.141 0.526 0.679- 7 1.53
14 0.344 0.566 0.809- 7 1.52
15 0.330 0.847 0.413-
16 0.505 0.678 0.316- 8 1.49
17 0.602 0.671 0.532- 8 1.48
18 0.316 0.833 0.489-
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)
0.470993270 0.219785820 0.490081680
0.556610540 0.457217600 0.396298340
0.329149180 0.358284030 0.673598040
0.364399390 0.593465860 0.543099610
0.334270500 0.222775440 0.582310030
0.603142620 0.305243890 0.441790010
0.293951620 0.519924660 0.673513610
0.501924230 0.604817280 0.444929540
0.337923450 0.107228310 0.676367540
0.216396160 0.217624010 0.489580570
0.662049510 0.231113120 0.326289110
0.700293570 0.314820260 0.555410520
0.141473000 0.526030530 0.678531350
0.344425790 0.565563970 0.809472460
0.330060480 0.846932900 0.412724710
0.504941650 0.678081010 0.315631240
0.602330240 0.670619290 0.532146620
0.315750940 0.832989990 0.489283040
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)
0.47099327 0.21978582 0.49008168
0.55661054 0.45721760 0.39629834
0.32914918 0.35828403 0.67359804
0.36439939 0.59346586 0.54309961
0.33427050 0.22277544 0.58231003
0.60314262 0.30524389 0.44179001
0.29395162 0.51992466 0.67351361
0.50192423 0.60481728 0.44492954
0.33792345 0.10722831 0.67636754
0.21639616 0.21762401 0.48958057
0.66204951 0.23111312 0.32628911
0.70029357 0.31482026 0.55541052
0.14147300 0.52603053 0.67853135
0.34442579 0.56556397 0.80947246
0.33006048 0.84693290 0.41272471
0.50494165 0.67808101 0.31563124
0.60233024 0.67061929 0.53214662
0.31575094 0.83298999 0.48928304
position of ions in cartesian coordinates (Angst):
4.70993270 2.19785820 4.90081680
5.56610540 4.57217600 3.96298340
3.29149180 3.58284030 6.73598040
3.64399390 5.93465860 5.43099610
3.34270500 2.22775440 5.82310030
6.03142620 3.05243890 4.41790010
2.93951620 5.19924660 6.73513610
5.01924230 6.04817280 4.44929540
3.37923450 1.07228310 6.76367540
2.16396160 2.17624010 4.89580570
6.62049510 2.31113120 3.26289110
7.00293570 3.14820260 5.55410520
1.41473000 5.26030530 6.78531350
3.44425790 5.65563970 8.09472460
3.30060480 8.46932900 4.12724710
5.04941650 6.78081010 3.15631240
6.02330240 6.70619290 5.32146620
3.15750940 8.32989990 4.89283040
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4069 (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) : 0.3713503E+03 (-0.1425618E+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 = 1056.39905632
-Hartree energ DENC = -2853.17531325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87060330
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00955519
eigenvalues EBANDS = -264.47840200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.35031755 eV
energy without entropy = 371.34076236 energy(sigma->0) = 371.34713248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3687515E+03 (-0.3565222E+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 = 1056.39905632
-Hartree energ DENC = -2853.17531325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87060330
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00711871
eigenvalues EBANDS = -633.22749496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.59878811 eV
energy without entropy = 2.59166940 energy(sigma->0) = 2.59641520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9866404E+02 (-0.9832244E+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 = 1056.39905632
-Hartree energ DENC = -2853.17531325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87060330
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01390781
eigenvalues EBANDS = -731.89832219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06525002 eV
energy without entropy = -96.07915783 energy(sigma->0) = -96.06988596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4544728E+01 (-0.4532603E+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 = 1056.39905632
-Hartree energ DENC = -2853.17531325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87060330
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01601661
eigenvalues EBANDS = -736.44515932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.60997835 eV
energy without entropy = -100.62599496 energy(sigma->0) = -100.61531722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9239994E-01 (-0.9234952E-01)
number of electron 50.0000035 magnetization
augmentation part 2.6927798 magnetization
Broyden mixing:
rms(total) = 0.22268E+01 rms(broyden)= 0.22259E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -2853.17531325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87060330
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01580716
eigenvalues EBANDS = -736.53734980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.70237829 eV
energy without entropy = -100.71818544 energy(sigma->0) = -100.70764734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8532590E+01 (-0.3076480E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1207247 magnetization
Broyden mixing:
rms(total) = 0.11603E+01 rms(broyden)= 0.11600E+01
rms(prec ) = 0.12911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -2953.90501075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60876280
PAW double counting = 3100.13952790 -3038.48701882
entropy T*S EENTRO = 0.01885637
eigenvalues EBANDS = -632.57911340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.16978839 eV
energy without entropy = -92.18864476 energy(sigma->0) = -92.17607385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8094440E+00 (-0.1665002E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0344385 magnetization
Broyden mixing:
rms(total) = 0.47551E+00 rms(broyden)= 0.47544E+00
rms(prec ) = 0.57981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
1.1244 1.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -2978.80043099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66184517
PAW double counting = 4708.11264431 -4646.56107731
entropy T*S EENTRO = 0.01696400
eigenvalues EBANDS = -608.82449710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36034441 eV
energy without entropy = -91.37730841 energy(sigma->0) = -91.36599908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3654581E+00 (-0.5603872E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0555133 magnetization
Broyden mixing:
rms(total) = 0.16429E+00 rms(broyden)= 0.16427E+00
rms(prec ) = 0.22391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
2.1705 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -2993.84907373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91303059
PAW double counting = 5421.45985313 -5359.90475912
entropy T*S EENTRO = 0.01520267
eigenvalues EBANDS = -594.66334735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99488629 eV
energy without entropy = -91.01008896 energy(sigma->0) = -90.99995384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8306151E-01 (-0.1273707E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0559382 magnetization
Broyden mixing:
rms(total) = 0.42821E-01 rms(broyden)= 0.42800E-01
rms(prec ) = 0.85858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
2.4075 1.0859 1.0859 1.5392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3009.61102065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90762557
PAW double counting = 5700.62330673 -5639.12370633
entropy T*S EENTRO = 0.01517909
eigenvalues EBANDS = -579.75741670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91182478 eV
energy without entropy = -90.92700387 energy(sigma->0) = -90.91688448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9362503E-02 (-0.3525327E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0476931 magnetization
Broyden mixing:
rms(total) = 0.28087E-01 rms(broyden)= 0.28077E-01
rms(prec ) = 0.53414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
2.4974 2.4974 0.9640 1.1554 1.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3018.30711342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25888822
PAW double counting = 5722.06680650 -5660.57997531
entropy T*S EENTRO = 0.01560461
eigenvalues EBANDS = -571.39088038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90246228 eV
energy without entropy = -90.91806688 energy(sigma->0) = -90.90766381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4750362E-02 (-0.1168879E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0546930 magnetization
Broyden mixing:
rms(total) = 0.16994E-01 rms(broyden)= 0.16986E-01
rms(prec ) = 0.31580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.4635 2.4635 1.1471 1.1471 0.9581 1.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3020.74746822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20663792
PAW double counting = 5637.19164799 -5575.66152363
entropy T*S EENTRO = 0.01567378
eigenvalues EBANDS = -568.94638799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90721264 eV
energy without entropy = -90.92288641 energy(sigma->0) = -90.91243723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1536989E-02 (-0.1923112E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0526685 magnetization
Broyden mixing:
rms(total) = 0.10529E-01 rms(broyden)= 0.10528E-01
rms(prec ) = 0.21794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6935
3.1756 2.4022 1.9375 1.1462 1.1462 0.9160 1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3022.79139789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28913732
PAW double counting = 5657.50095045 -5595.97454116
entropy T*S EENTRO = 0.01566795
eigenvalues EBANDS = -566.98277381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90874963 eV
energy without entropy = -90.92441758 energy(sigma->0) = -90.91397228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4898644E-02 (-0.3987709E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0501267 magnetization
Broyden mixing:
rms(total) = 0.83771E-02 rms(broyden)= 0.83693E-02
rms(prec ) = 0.13162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
3.5107 2.2957 2.2957 1.1290 1.1290 0.9494 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3025.27982558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33643109
PAW double counting = 5664.70746044 -5603.17476002
entropy T*S EENTRO = 0.01563488
eigenvalues EBANDS = -564.55279659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91364827 eV
energy without entropy = -90.92928315 energy(sigma->0) = -90.91885989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9467318E-03 (-0.5291969E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0510897 magnetization
Broyden mixing:
rms(total) = 0.49299E-02 rms(broyden)= 0.49293E-02
rms(prec ) = 0.87703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
4.1758 2.5835 2.1792 0.9715 0.9715 1.1165 1.1165 1.1227 1.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3025.44798455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33137159
PAW double counting = 5660.98408252 -5599.44955467
entropy T*S EENTRO = 0.01565557
eigenvalues EBANDS = -564.38237298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91459500 eV
energy without entropy = -90.93025057 energy(sigma->0) = -90.91981352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2868967E-02 (-0.1181157E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0515898 magnetization
Broyden mixing:
rms(total) = 0.45430E-02 rms(broyden)= 0.45377E-02
rms(prec ) = 0.67246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7943
5.3966 2.6972 2.2369 1.4503 1.0958 1.0958 0.9556 0.9556 1.0298 1.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3025.76101957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32528017
PAW double counting = 5660.05970157 -5598.52608992
entropy T*S EENTRO = 0.01568891
eigenvalues EBANDS = -564.06523265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91746397 eV
energy without entropy = -90.93315288 energy(sigma->0) = -90.92269361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1140760E-02 (-0.2259793E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0508928 magnetization
Broyden mixing:
rms(total) = 0.26645E-02 rms(broyden)= 0.26638E-02
rms(prec ) = 0.39625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8732
6.2486 2.7665 2.4115 1.8833 1.1216 1.1216 0.9305 1.0260 1.0260 1.0346
1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3025.98919213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33005761
PAW double counting = 5661.21859505 -5599.68660901
entropy T*S EENTRO = 0.01568771
eigenvalues EBANDS = -563.84135146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91860473 eV
energy without entropy = -90.93429243 energy(sigma->0) = -90.92383396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1093704E-02 (-0.2051838E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0512918 magnetization
Broyden mixing:
rms(total) = 0.87221E-03 rms(broyden)= 0.86948E-03
rms(prec ) = 0.15870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9422
6.9999 3.1661 2.5200 2.0877 1.0493 1.0493 1.2497 1.1095 1.1095 0.9182
1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3025.96663391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32454656
PAW double counting = 5659.83691695 -5598.30432181
entropy T*S EENTRO = 0.01567021
eigenvalues EBANDS = -563.86008394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91969843 eV
energy without entropy = -90.93536864 energy(sigma->0) = -90.92492183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4515539E-03 (-0.5195870E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0512372 magnetization
Broyden mixing:
rms(total) = 0.12702E-02 rms(broyden)= 0.12698E-02
rms(prec ) = 0.16430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9936
7.2919 3.8627 2.6619 2.2596 1.6649 1.0385 1.0385 1.0802 1.0802 1.0564
1.0564 0.9132 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3025.92863556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32255416
PAW double counting = 5660.03397566 -5598.50135873
entropy T*S EENTRO = 0.01566855
eigenvalues EBANDS = -563.89656157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92014999 eV
energy without entropy = -90.93581853 energy(sigma->0) = -90.92537283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1683164E-03 (-0.1177681E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0512287 magnetization
Broyden mixing:
rms(total) = 0.85100E-03 rms(broyden)= 0.85097E-03
rms(prec ) = 0.10771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0017
7.5760 4.1706 2.5894 2.3421 1.8905 1.0790 1.0790 1.1059 1.1059 1.0973
1.0973 0.9379 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3025.91142723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32171087
PAW double counting = 5660.25031360 -5598.71765677
entropy T*S EENTRO = 0.01567160
eigenvalues EBANDS = -563.91313788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92031830 eV
energy without entropy = -90.93598990 energy(sigma->0) = -90.92554217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.5400199E-04 (-0.2048762E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0510924 magnetization
Broyden mixing:
rms(total) = 0.29045E-03 rms(broyden)= 0.28919E-03
rms(prec ) = 0.39066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9891
7.6422 4.3051 2.5262 2.5262 1.0822 1.0822 1.5719 1.5719 1.2296 1.2296
1.1440 1.1440 0.9611 0.9611 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3025.91715106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32241746
PAW double counting = 5660.75270760 -5599.22028285
entropy T*S EENTRO = 0.01567607
eigenvalues EBANDS = -563.90794703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92037230 eV
energy without entropy = -90.93604837 energy(sigma->0) = -90.92559766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.2816294E-04 (-0.4154454E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0511446 magnetization
Broyden mixing:
rms(total) = 0.10061E-03 rms(broyden)= 0.10048E-03
rms(prec ) = 0.13850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0207
7.8361 4.7810 2.7634 2.7634 2.0055 1.7793 1.0825 1.0825 1.1530 1.1530
1.1049 1.1049 0.9642 0.9642 0.9162 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3025.90710183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32175147
PAW double counting = 5660.31768165 -5598.78501106
entropy T*S EENTRO = 0.01567322
eigenvalues EBANDS = -563.91760144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92040047 eV
energy without entropy = -90.93607369 energy(sigma->0) = -90.92562487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.7320706E-05 (-0.1320719E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0511446 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.39905632
-Hartree energ DENC = -3025.90987849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32191444
PAW double counting = 5660.37554558 -5598.84289054
entropy T*S EENTRO = 0.01567410
eigenvalues EBANDS = -563.91498039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92040779 eV
energy without entropy = -90.93608189 energy(sigma->0) = -90.92563249
--------------------------------------------------------------------------------------------------------
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 -79.5679 2 -79.7190 3 -79.6283 4 -79.8812 5 -93.0647
6 -93.1548 7 -93.3237 8 -93.3748 9 -39.5953 10 -39.5766
11 -39.6966 12 -39.6081 13 -39.5944 14 -39.5508 15 -40.2387
16 -39.9310 17 -39.5419 18 -40.2702
E-fermi : -5.6769 XC(G=0): -2.6097 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2443 2.00000
2 -23.7492 2.00000
3 -23.7065 2.00000
4 -23.1763 2.00000
5 -14.2314 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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--------------------------------------------------------------------------------------------------------
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
13.661 -16.737 -0.042 -0.021 0.001 0.052 0.026 -0.002
-16.737 20.536 0.053 0.027 -0.002 -0.067 -0.033 0.002
-0.042 0.053 -10.223 0.013 -0.037 12.625 -0.017 0.049
-0.021 0.027 0.013 -10.230 0.064 -0.017 12.634 -0.086
0.001 -0.002 -0.037 0.064 -10.319 0.049 -0.086 12.752
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0.026 -0.033 -0.017 12.634 -0.086 0.023 -15.521 0.115
-0.002 0.002 0.049 -0.086 12.752 -0.066 0.115 -15.679
total augmentation occupancy for first ion, spin component: 1
3.006 0.571 0.145 0.070 -0.006 0.059 0.028 -0.002
0.571 0.139 0.135 0.067 -0.005 0.027 0.013 -0.001
0.145 0.135 2.262 -0.026 0.071 0.277 -0.018 0.050
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-0.002 -0.001 0.050 -0.088 0.408 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 42.76614 1228.08059 -214.44979 -85.68329 -56.67235 -734.95010
Hartree 764.57501 1681.27955 580.06098 -59.80282 -41.29777 -475.63337
E(xc) -203.95255 -203.40644 -204.04888 -0.10749 -0.08390 -0.62857
Local -1387.91824 -3469.97307 -949.63247 143.02073 95.83830 1187.45108
n-local 13.49314 13.77026 15.74562 0.61415 0.42450 -0.71529
augment 7.75035 7.09169 7.72295 0.06164 -0.01436 0.87744
Kinetic 749.70081 733.20594 749.70188 1.26367 2.32152 26.31281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0522822 -2.4184279 -7.3666554 -0.6334169 0.5159319 2.7139939
in kB -9.6968293 -3.8747504 -11.8026882 -1.0148463 0.8266144 4.3482995
external PRESSURE = -8.4580893 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.189E+03 0.609E+02 0.339E+02 -.206E+03 -.694E+02 -.624E+00 0.170E+02 0.858E+01 0.145E-03 -.151E-03 -.517E-04
-.112E+03 -.390E+02 0.166E+03 0.114E+03 0.399E+02 -.185E+03 -.199E+01 -.114E+01 0.191E+02 0.968E-04 0.253E-03 0.461E-04
0.654E+02 0.547E+02 -.186E+03 -.598E+02 -.586E+02 0.205E+03 -.549E+01 0.415E+01 -.188E+02 -.171E-03 0.326E-03 0.437E-04
0.905E+02 -.156E+03 0.137E+02 -.100E+03 0.168E+03 -.206E+02 0.103E+02 -.120E+02 0.638E+01 0.525E-03 -.463E-05 0.307E-03
0.114E+03 0.143E+03 -.196E+02 -.117E+03 -.145E+03 0.201E+02 0.243E+01 0.145E+01 -.649E+00 0.110E-03 -.219E-03 -.124E-03
-.171E+03 0.736E+02 0.403E+02 0.174E+03 -.751E+02 -.394E+02 -.305E+01 0.148E+01 -.714E+00 -.163E-03 0.910E-04 -.280E-04
0.109E+03 -.916E+02 -.127E+03 -.111E+03 0.905E+02 0.131E+03 0.178E+01 0.636E+00 -.354E+01 -.228E-03 -.639E-04 0.535E-03
-.592E+02 -.147E+03 0.603E+02 0.660E+02 0.150E+03 -.610E+02 -.663E+01 -.312E+01 0.151E+01 0.515E-03 -.126E-03 -.322E-03
0.845E+01 0.406E+02 -.317E+02 -.838E+01 -.430E+02 0.336E+02 -.882E-01 0.245E+01 -.202E+01 -.205E-04 -.675E-04 0.391E-05
0.455E+02 0.165E+02 0.255E+02 -.478E+02 -.166E+02 -.273E+02 0.242E+01 0.116E+00 0.192E+01 -.187E-04 -.297E-04 0.112E-04
-.305E+02 0.261E+02 0.375E+02 0.317E+02 -.275E+02 -.398E+02 -.124E+01 0.161E+01 0.244E+01 0.817E-05 -.284E-04 -.228E-04
-.453E+02 0.641E+01 -.285E+02 0.472E+02 -.619E+01 0.308E+02 -.201E+01 -.180E+00 -.236E+01 0.582E-05 0.161E-04 0.112E-04
0.498E+02 -.109E+02 -.129E+02 -.522E+02 0.112E+02 0.127E+02 0.296E+01 -.312E-01 -.197E+00 -.265E-04 -.341E-05 0.736E-04
-.397E+01 -.210E+02 -.485E+02 0.496E+01 0.220E+02 0.506E+02 -.948E+00 -.808E+00 -.273E+01 -.150E-04 0.262E-04 0.179E-04
0.703E+01 -.157E+02 0.300E+02 -.649E+01 0.164E+02 -.332E+02 -.787E+00 -.807E+00 0.438E+01 0.457E-04 0.397E-04 0.182E-04
-.668E+01 -.312E+02 0.427E+02 0.615E+01 0.329E+02 -.454E+02 -.270E+00 -.153E+01 0.280E+01 0.389E-04 0.145E-04 -.674E-05
-.397E+02 -.323E+02 -.196E+02 0.419E+02 0.337E+02 0.216E+02 -.215E+01 -.143E+01 -.185E+01 -.225E-04 -.844E-05 -.179E-04
0.157E+02 -.140E+02 -.134E+02 -.164E+02 0.134E+02 0.165E+02 0.853E+00 0.816E+00 -.440E+01 0.379E-04 0.583E-04 0.242E-04
-----------------------------------------------------------------------------------------------
0.450E+01 -.869E+01 -.983E+01 0.320E-13 0.977E-13 -.568E-13 -.451E+01 0.868E+01 0.982E+01 0.864E-03 0.124E-03 0.518E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70993 2.19786 4.90082 -0.038106 -0.025062 0.061312
5.56611 4.57218 3.96298 -0.038880 -0.272476 0.165527
3.29149 3.58284 6.73598 0.029656 0.293901 -0.029648
3.64399 5.93466 5.43100 0.319255 -0.103158 -0.555598
3.34271 2.22775 5.82310 0.114285 -0.271609 -0.223578
6.03143 3.05244 4.41790 -0.209105 -0.063958 0.134951
2.93952 5.19925 6.73514 -0.247895 -0.477749 0.596707
5.01924 6.04817 4.44930 0.219237 -0.252251 0.786257
3.37923 1.07228 6.76368 -0.019733 0.027675 -0.096375
2.16396 2.17624 4.89581 0.119533 -0.006471 0.125112
6.62050 2.31113 3.26289 -0.069424 0.226552 0.049832
7.00294 3.14820 5.55411 -0.060762 0.039925 -0.102671
1.41473 5.26031 6.78531 0.602962 0.332495 -0.433603
3.44426 5.65564 8.09472 0.040923 0.186174 -0.660936
3.30060 8.46933 4.12725 -0.247586 -0.069876 1.143454
5.04942 6.78081 3.15631 -0.802344 0.134786 0.103618
6.02330 6.70619 5.32147 0.094332 0.001987 0.139230
3.15751 8.32990 4.89283 0.193651 0.299115 -1.203591
-----------------------------------------------------------------------------------
total drift: -0.006309 -0.012429 -0.013484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9204077875 eV
energy without entropy= -90.9360818905 energy(sigma->0) = -90.92563249
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.971 0.005 4.212
2 1.237 2.967 0.005 4.208
3 1.238 2.972 0.005 4.215
4 1.233 2.951 0.004 4.189
5 0.672 0.954 0.306 1.932
6 0.670 0.947 0.298 1.916
7 0.666 0.927 0.290 1.882
8 0.668 0.930 0.284 1.883
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.147 0.001 0.000 0.148
14 0.148 0.001 0.000 0.149
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.153 0.001 0.000 0.154
18 0.149 0.001 0.000 0.150
--------------------------------------------------
tot 9.12 15.63 1.20 25.95
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.419
User time (sec): 157.583
System time (sec): 0.836
Elapsed time (sec): 158.979
Maximum memory used (kb): 887524.
Average memory used (kb): N/A
Minor page faults: 170116
Major page faults: 0
Voluntary context switches: 4660