./iterations/neb0_image04_iter106_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 01:25:21
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 0.467 0.235 0.490- 5 1.64 6 1.65
2 0.519 0.487 0.403- 6 1.64 8 1.65
3 0.321 0.356 0.682- 7 1.64 5 1.65
4 0.342 0.603 0.578- 18 0.98 7 1.65
5 0.329 0.228 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.341 0.441- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.278 0.513 0.702- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.530 0.652 0.400- 16 1.49 17 1.49 15 1.49 2 1.65
9 0.330 0.102 0.656- 5 1.49
10 0.211 0.232 0.486- 5 1.49
11 0.644 0.284 0.319- 6 1.48
12 0.684 0.352 0.551- 6 1.49
13 0.131 0.532 0.693- 7 1.49
14 0.342 0.560 0.827- 7 1.48
15 0.406 0.735 0.395- 8 1.49
16 0.594 0.683 0.270- 8 1.49
17 0.606 0.702 0.518- 8 1.49
18 0.292 0.678 0.543- 4 0.98
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)
0.467424630 0.234956020 0.490301900
0.518930970 0.486543090 0.403128280
0.321289870 0.355681180 0.681831940
0.342490380 0.602607610 0.578271590
0.328704880 0.228075420 0.577242340
0.583253430 0.341103510 0.441418490
0.278324610 0.512854300 0.701613220
0.529952140 0.651557720 0.400396020
0.330004970 0.101729810 0.656032560
0.210787430 0.232484160 0.485517600
0.643964520 0.283967740 0.319487500
0.683745630 0.351832370 0.551102320
0.130637150 0.531941310 0.692663820
0.342238390 0.559804800 0.826764230
0.406208490 0.735014840 0.394598530
0.594335210 0.682506180 0.269851900
0.606067500 0.701878640 0.518041420
0.291725900 0.677979230 0.542794340
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)
0.46742463 0.23495602 0.49030190
0.51893097 0.48654309 0.40312828
0.32128987 0.35568118 0.68183194
0.34249038 0.60260761 0.57827159
0.32870488 0.22807542 0.57724234
0.58325343 0.34110351 0.44141849
0.27832461 0.51285430 0.70161322
0.52995214 0.65155772 0.40039602
0.33000497 0.10172981 0.65603256
0.21078743 0.23248416 0.48551760
0.64396452 0.28396774 0.31948750
0.68374563 0.35183237 0.55110232
0.13063715 0.53194131 0.69266382
0.34223839 0.55980480 0.82676423
0.40620849 0.73501484 0.39459853
0.59433521 0.68250618 0.26985190
0.60606750 0.70187864 0.51804142
0.29172590 0.67797923 0.54279434
position of ions in cartesian coordinates (Angst):
4.67424630 2.34956020 4.90301900
5.18930970 4.86543090 4.03128280
3.21289870 3.55681180 6.81831940
3.42490380 6.02607610 5.78271590
3.28704880 2.28075420 5.77242340
5.83253430 3.41103510 4.41418490
2.78324610 5.12854300 7.01613220
5.29952140 6.51557720 4.00396020
3.30004970 1.01729810 6.56032560
2.10787430 2.32484160 4.85517600
6.43964520 2.83967740 3.19487500
6.83745630 3.51832370 5.51102320
1.30637150 5.31941310 6.92663820
3.42238390 5.59804800 8.26764230
4.06208490 7.35014840 3.94598530
5.94335210 6.82506180 2.69851900
6.06067500 7.01878640 5.18041420
2.91725900 6.77979230 5.42794340
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4051 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3701541E+03 (-0.1431244E+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 = 1043.55453508
-Hartree energ DENC = -2836.82691926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19492263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00131969
eigenvalues EBANDS = -269.49457238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.15410376 eV
energy without entropy = 370.15278406 energy(sigma->0) = 370.15366386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3662304E+03 (-0.3542784E+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 = 1043.55453508
-Hartree energ DENC = -2836.82691926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19492263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00315759
eigenvalues EBANDS = -635.72683885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92367518 eV
energy without entropy = 3.92051759 energy(sigma->0) = 3.92262265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9925089E+02 (-0.9893134E+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 = 1043.55453508
-Hartree energ DENC = -2836.82691926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19492263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02431409
eigenvalues EBANDS = -734.99888036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.32720983 eV
energy without entropy = -95.35152392 energy(sigma->0) = -95.33531453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4512573E+01 (-0.4501945E+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 = 1043.55453508
-Hartree energ DENC = -2836.82691926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19492263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03668485
eigenvalues EBANDS = -739.52382423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.83978293 eV
energy without entropy = -99.87646779 energy(sigma->0) = -99.85201122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8825919E-01 (-0.8821933E-01)
number of electron 49.9999994 magnetization
augmentation part 2.6658303 magnetization
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22153E+01
rms(prec ) = 0.27248E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -2836.82691926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19492263
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03591640
eigenvalues EBANDS = -739.61131497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.92804213 eV
energy without entropy = -99.96395853 energy(sigma->0) = -99.94001426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8503503E+01 (-0.2990820E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1118400 magnetization
Broyden mixing:
rms(total) = 0.11604E+01 rms(broyden)= 0.11600E+01
rms(prec ) = 0.12969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
1.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -2939.10894735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83247820
PAW double counting = 3099.79865663 -3038.19702902
entropy T*S EENTRO = 0.02450322
eigenvalues EBANDS = -633.96388755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42453960 eV
energy without entropy = -91.44904282 energy(sigma->0) = -91.43270734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8566623E+00 (-0.1732072E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0254428 magnetization
Broyden mixing:
rms(total) = 0.47952E+00 rms(broyden)= 0.47946E+00
rms(prec ) = 0.58853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.1253 1.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -2966.07437816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93903701
PAW double counting = 4720.84189357 -4659.36037850
entropy T*S EENTRO = 0.02202986
eigenvalues EBANDS = -608.12576733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56787728 eV
energy without entropy = -90.58990714 energy(sigma->0) = -90.57522057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3987331E+00 (-0.5598778E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0465066 magnetization
Broyden mixing:
rms(total) = 0.16360E+00 rms(broyden)= 0.16359E+00
rms(prec ) = 0.22897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.1845 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -2981.93717714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19922420
PAW double counting = 5443.57544012 -5382.10104712
entropy T*S EENTRO = 0.01872858
eigenvalues EBANDS = -593.11399910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16914418 eV
energy without entropy = -90.18787276 energy(sigma->0) = -90.17538704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9457891E-01 (-0.1316964E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0501402 magnetization
Broyden mixing:
rms(total) = 0.44244E-01 rms(broyden)= 0.44221E-01
rms(prec ) = 0.92559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.4018 1.1081 1.1081 1.5165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -2998.11788531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19665684
PAW double counting = 5725.98575646 -5664.56268893
entropy T*S EENTRO = 0.01468563
eigenvalues EBANDS = -577.78077624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07456527 eV
energy without entropy = -90.08925090 energy(sigma->0) = -90.07946048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.9837784E-02 (-0.6104382E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0382527 magnetization
Broyden mixing:
rms(total) = 0.36037E-01 rms(broyden)= 0.36020E-01
rms(prec ) = 0.61161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
2.2634 2.2634 0.9388 1.1504 1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3007.80734134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59095472
PAW double counting = 5759.78562603 -5698.37734558
entropy T*S EENTRO = 0.01265335
eigenvalues EBANDS = -568.45896093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06472748 eV
energy without entropy = -90.07738083 energy(sigma->0) = -90.06894527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3963142E-02 (-0.1565694E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0448989 magnetization
Broyden mixing:
rms(total) = 0.14568E-01 rms(broyden)= 0.14562E-01
rms(prec ) = 0.35169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.5665 2.1689 0.9706 1.1754 1.1770 1.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3008.29188883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48347550
PAW double counting = 5687.08022725 -5625.62542548
entropy T*S EENTRO = 0.01266794
eigenvalues EBANDS = -567.91743329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06869063 eV
energy without entropy = -90.08135857 energy(sigma->0) = -90.07291327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1689192E-02 (-0.5768740E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0460446 magnetization
Broyden mixing:
rms(total) = 0.14863E-01 rms(broyden)= 0.14859E-01
rms(prec ) = 0.26345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
2.6796 2.6796 0.9447 1.1905 1.1905 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3011.34583113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58611733
PAW double counting = 5697.39756386 -5635.93681344
entropy T*S EENTRO = 0.01248387
eigenvalues EBANDS = -564.97358659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07037982 eV
energy without entropy = -90.08286369 energy(sigma->0) = -90.07454111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.2972302E-02 (-0.2483568E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0436388 magnetization
Broyden mixing:
rms(total) = 0.79243E-02 rms(broyden)= 0.79219E-02
rms(prec ) = 0.15903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
3.8336 2.4271 2.2976 0.9338 1.0934 1.0934 1.0448 1.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3012.64293712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59756283
PAW double counting = 5691.40530908 -5629.94280766
entropy T*S EENTRO = 0.01226424
eigenvalues EBANDS = -563.69242977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07335212 eV
energy without entropy = -90.08561637 energy(sigma->0) = -90.07744020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.4260013E-02 (-0.1679299E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0425171 magnetization
Broyden mixing:
rms(total) = 0.72689E-02 rms(broyden)= 0.72664E-02
rms(prec ) = 0.10491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
4.3357 2.4116 2.4116 1.1737 1.1737 1.0432 0.8796 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3014.31883100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63965325
PAW double counting = 5705.61589427 -5644.15220155
entropy T*S EENTRO = 0.01218858
eigenvalues EBANDS = -562.06400196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07761213 eV
energy without entropy = -90.08980072 energy(sigma->0) = -90.08167500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2015116E-02 (-0.2731944E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0420663 magnetization
Broyden mixing:
rms(total) = 0.47744E-02 rms(broyden)= 0.47739E-02
rms(prec ) = 0.72448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8457
5.7116 2.7047 2.1610 1.6663 1.0914 1.0914 1.1357 1.1357 0.9336 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3014.59665208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64089576
PAW double counting = 5701.58616432 -5640.12423625
entropy T*S EENTRO = 0.01220926
eigenvalues EBANDS = -561.78769453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07962725 eV
energy without entropy = -90.09183651 energy(sigma->0) = -90.08369700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1997086E-02 (-0.9143015E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0436230 magnetization
Broyden mixing:
rms(total) = 0.37303E-02 rms(broyden)= 0.37261E-02
rms(prec ) = 0.51256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
5.9698 2.8269 2.3697 1.7471 1.1019 1.1019 1.1496 1.1496 0.9404 0.9298
0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3014.50959523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62315859
PAW double counting = 5694.52581278 -5633.06126427
entropy T*S EENTRO = 0.01225765
eigenvalues EBANDS = -561.86168013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08162434 eV
energy without entropy = -90.09388198 energy(sigma->0) = -90.08571022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8834039E-03 (-0.2205498E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0434947 magnetization
Broyden mixing:
rms(total) = 0.15345E-02 rms(broyden)= 0.15338E-02
rms(prec ) = 0.20830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9319
6.5358 3.4714 2.5098 2.1161 1.1117 1.1117 1.3866 1.1592 1.1592 0.9040
0.9040 0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3014.54355789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62327254
PAW double counting = 5697.81696110 -5636.35347269
entropy T*S EENTRO = 0.01222485
eigenvalues EBANDS = -561.82762192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08250774 eV
energy without entropy = -90.09473259 energy(sigma->0) = -90.08658269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4527300E-03 (-0.8109750E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0434623 magnetization
Broyden mixing:
rms(total) = 0.10412E-02 rms(broyden)= 0.10406E-02
rms(prec ) = 0.13471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9633
7.1549 3.7722 2.5027 2.4413 1.6416 1.0849 1.0849 1.1048 1.1048 0.9262
0.9262 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3014.53036646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62106043
PAW double counting = 5698.01008950 -5636.54672321
entropy T*S EENTRO = 0.01222634
eigenvalues EBANDS = -561.83893334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08296047 eV
energy without entropy = -90.09518681 energy(sigma->0) = -90.08703592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1556552E-03 (-0.1586630E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0433094 magnetization
Broyden mixing:
rms(total) = 0.40141E-03 rms(broyden)= 0.40128E-03
rms(prec ) = 0.57689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0428
7.6237 4.2533 2.5600 2.4504 2.0707 1.5145 1.1052 1.1052 1.1401 1.1401
0.9600 0.9600 0.8577 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3014.52870096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62144352
PAW double counting = 5699.18369657 -5637.72051196
entropy T*S EENTRO = 0.01222975
eigenvalues EBANDS = -561.84095932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08311613 eV
energy without entropy = -90.09534587 energy(sigma->0) = -90.08719271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.9055432E-04 (-0.1957589E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0431903 magnetization
Broyden mixing:
rms(total) = 0.43547E-03 rms(broyden)= 0.43511E-03
rms(prec ) = 0.54270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0010
7.6443 4.4936 2.7040 2.3344 2.2027 1.7353 1.0980 1.0980 1.1123 1.1123
0.9779 0.9779 0.8484 0.8484 0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3014.53065924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62190353
PAW double counting = 5699.54660628 -5638.08334565
entropy T*S EENTRO = 0.01223435
eigenvalues EBANDS = -561.83963223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08320668 eV
energy without entropy = -90.09544103 energy(sigma->0) = -90.08728480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1488250E-04 (-0.2203510E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0432202 magnetization
Broyden mixing:
rms(total) = 0.33013E-03 rms(broyden)= 0.33010E-03
rms(prec ) = 0.41282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
7.7662 4.7356 2.8350 2.5241 2.1337 1.5582 1.1176 1.1176 1.1078 1.1078
1.1118 1.1118 0.9367 0.9367 0.8313 0.8313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3014.52480785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62160396
PAW double counting = 5699.20479823 -5637.74138736
entropy T*S EENTRO = 0.01223310
eigenvalues EBANDS = -561.84534792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08322156 eV
energy without entropy = -90.09545467 energy(sigma->0) = -90.08729926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.8163145E-05 (-0.2405643E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0432202 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1043.55453508
-Hartree energ DENC = -3014.51964627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62134564
PAW double counting = 5699.06793216 -5637.60446709
entropy T*S EENTRO = 0.01223055
eigenvalues EBANDS = -561.85031099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08322973 eV
energy without entropy = -90.09546028 energy(sigma->0) = -90.08730658
--------------------------------------------------------------------------------------------------------
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 -79.6064 2 -79.4482 3 -79.7663 4 -79.8545 5 -93.1497
6 -92.9586 7 -93.1570 8 -92.5503 9 -39.6987 10 -39.6393
11 -39.4771 12 -39.5149 13 -39.8359 14 -39.7329 15 -39.5295
16 -39.2156 17 -39.4577 18 -44.1124
E-fermi : -5.5937 XC(G=0): -2.6176 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4110 2.00000
2 -23.9866 2.00000
3 -23.6370 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
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-16.743 20.543 0.059 0.024 -0.016 -0.075 -0.030 0.021
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-0.019 0.024 0.019 -10.236 0.061 -0.026 12.642 -0.082
0.013 -0.016 -0.045 0.061 -10.316 0.060 -0.082 12.749
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0.024 -0.030 -0.026 12.642 -0.082 0.034 -15.531 0.110
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total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.162 0.066 -0.043 0.065 0.027 -0.017
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0.162 0.151 2.289 -0.040 0.087 0.297 -0.027 0.061
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-0.017 -0.008 0.061 -0.084 0.395 0.017 -0.023 0.072
------------------------ 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 -53.18697 1211.09623 -114.35689 -39.70701 -132.80047 -678.38211
Hartree 714.18065 1598.72395 701.61579 -20.01283 -69.98604 -491.93026
E(xc) -204.39973 -203.54870 -204.53979 -0.07320 -0.24964 -0.45385
Local -1246.40719 -3354.99922 -1182.31428 51.83135 192.14446 1160.46837
n-local 15.11745 17.04258 16.41599 -1.20933 -0.21008 1.35815
augment 7.74465 5.98288 8.06167 0.67558 0.61949 0.13959
Kinetic 757.71583 714.00376 766.22842 9.23481 10.32994 7.03296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7022598 -4.1654590 -1.3560285 0.7393723 -0.1523339 -1.7671566
in kB -2.7273221 -6.6738040 -2.1725981 1.1846056 -0.2440659 -2.8312983
external PRESSURE = -3.8579081 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
-----------------------------------------------------------------------------------------------
-.536E+02 0.194E+03 0.637E+02 0.588E+02 -.213E+03 -.714E+02 -.534E+01 0.191E+02 0.765E+01 0.210E-03 -.908E-03 -.362E-03
-.451E+02 -.355E+02 0.139E+03 0.308E+02 0.325E+02 -.147E+03 0.143E+02 0.306E+01 0.742E+01 0.266E-03 0.246E-03 -.131E-03
0.571E+02 0.754E+02 -.178E+03 -.496E+02 -.820E+02 0.194E+03 -.762E+01 0.663E+01 -.164E+02 -.116E-05 -.199E-03 0.240E-03
0.319E+02 -.138E+03 -.966E+01 -.560E+00 0.125E+03 0.798E+00 -.315E+02 0.130E+02 0.890E+01 -.260E-03 0.589E-03 0.275E-03
0.113E+03 0.146E+03 -.699E+01 -.115E+03 -.148E+03 0.620E+01 0.211E+01 0.237E+01 0.814E+00 0.185E-03 -.585E-04 -.722E-04
-.169E+03 0.584E+02 0.423E+02 0.173E+03 -.592E+02 -.430E+02 -.396E+01 0.892E+00 0.652E+00 -.187E-03 -.298E-03 -.624E-04
0.107E+03 -.654E+02 -.145E+03 -.109E+03 0.681E+02 0.146E+03 0.150E+01 -.273E+01 -.149E+01 -.259E-03 -.213E-03 0.356E-03
-.564E+02 -.146E+03 0.595E+02 0.591E+02 0.151E+03 -.611E+02 -.258E+01 -.498E+01 0.150E+01 0.283E-04 0.184E-03 -.121E-03
0.905E+01 0.433E+02 -.252E+02 -.900E+01 -.459E+02 0.269E+02 -.385E-01 0.270E+01 -.168E+01 -.320E-04 -.995E-04 -.935E-05
0.453E+02 0.157E+02 0.271E+02 -.477E+02 -.156E+02 -.290E+02 0.246E+01 -.841E-01 0.193E+01 -.556E-04 -.334E-04 -.243E-04
-.318E+02 0.222E+02 0.405E+02 0.332E+02 -.236E+02 -.433E+02 -.132E+01 0.124E+01 0.268E+01 0.459E-04 -.787E-04 -.436E-04
-.469E+02 0.442E+01 -.271E+02 0.490E+02 -.409E+01 0.294E+02 -.211E+01 -.186E+00 -.230E+01 0.854E-04 -.204E-04 0.104E-04
0.511E+02 -.111E+02 -.117E+02 -.543E+02 0.114E+02 0.117E+02 0.310E+01 -.406E+00 0.227E+00 -.681E-04 0.922E-05 0.461E-04
-.814E+01 -.197E+02 -.488E+02 0.943E+01 0.207E+02 0.517E+02 -.145E+01 -.105E+01 -.269E+01 -.302E-04 0.482E-04 0.693E-04
0.204E+02 -.377E+02 0.217E+02 -.229E+02 0.393E+02 -.221E+02 0.239E+01 -.178E+01 0.171E+00 0.129E-04 0.110E-03 -.909E-05
-.218E+02 -.211E+02 0.387E+02 0.234E+02 0.218E+02 -.415E+02 -.128E+01 -.640E+00 0.274E+01 0.217E-04 0.663E-04 -.344E-04
-.333E+02 -.289E+02 -.225E+02 0.350E+02 0.300E+02 0.249E+02 -.154E+01 -.107E+01 -.249E+01 -.235E-04 0.736E-04 -.244E-04
0.595E+02 -.852E+02 0.311E+02 -.635E+02 0.913E+02 -.342E+02 0.405E+01 -.636E+01 0.314E+01 -.160E-03 0.294E-03 -.747E-04
-----------------------------------------------------------------------------------------------
0.289E+02 -.296E+02 -.108E+02 -.213E-13 0.000E+00 -.156E-12 -.289E+02 0.296E+02 0.108E+02 -.222E-03 -.288E-03 0.271E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67425 2.34956 4.90302 -0.105667 0.038558 -0.021712
5.18931 4.86543 4.03128 -0.016506 0.034960 -0.020051
3.21290 3.55681 6.81832 -0.115922 0.023448 0.006691
3.42490 6.02608 5.78272 -0.217486 0.294414 0.041562
3.28705 2.28075 5.77242 -0.074135 0.045822 0.025190
5.83253 3.41104 4.41418 0.035772 0.015978 -0.079098
2.78325 5.12854 7.01613 0.026411 -0.048971 -0.033341
5.29952 6.51558 4.00396 0.097996 0.083335 -0.083997
3.30005 1.01730 6.56033 0.010580 0.080244 0.012991
2.10787 2.32484 4.85518 0.067645 0.011062 0.023932
6.43965 2.83968 3.19488 0.085803 -0.097819 -0.133215
6.83746 3.51832 5.51102 -0.016515 0.142637 0.006616
1.30637 5.31941 6.92664 -0.043645 -0.107055 0.232048
3.42238 5.59805 8.26764 -0.154848 -0.098424 0.199218
4.06208 7.35015 3.94599 -0.123961 -0.186396 -0.216090
5.94335 6.82506 2.69852 0.298285 0.057945 -0.013061
6.06068 7.01879 5.18041 0.175401 -0.026911 -0.070324
2.91726 6.77979 5.42794 0.070789 -0.262825 0.122642
-----------------------------------------------------------------------------------
total drift: -0.013202 0.001903 0.000704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0832297253 eV
energy without entropy= -90.0954602780 energy(sigma->0) = -90.08730658
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.215
2 1.232 2.977 0.005 4.214
3 1.236 2.971 0.005 4.212
4 1.246 2.956 0.010 4.211
5 0.671 0.954 0.304 1.929
6 0.671 0.960 0.311 1.941
7 0.676 0.963 0.300 1.940
8 0.682 0.965 0.208 1.854
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 159.630
User time (sec): 158.746
System time (sec): 0.884
Elapsed time (sec): 159.781
Maximum memory used (kb): 892764.
Average memory used (kb): N/A
Minor page faults: 169750
Major page faults: 0
Voluntary context switches: 2294