iterations/neb0_image05_iter256_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 08:27:14
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 0.262 0.490- 6 1.63 5 1.64
2 0.590 0.503 0.520- 6 1.65 8 1.65
3 0.257 0.365 0.622- 5 1.63 7 1.65
4 0.169 0.602 0.527- 18 0.97 7 1.65
5 0.325 0.231 0.558- 10 1.49 9 1.50 3 1.63 1 1.64
6 0.609 0.346 0.473- 12 1.49 11 1.49 1 1.63 2 1.65
7 0.235 0.525 0.657- 13 1.48 14 1.50 4 1.65 3 1.65
8 0.578 0.655 0.457- 17 1.49 15 1.50 16 1.50 2 1.65
9 0.340 0.131 0.669- 5 1.50
10 0.238 0.181 0.447- 5 1.49
11 0.647 0.342 0.329- 6 1.49
12 0.715 0.286 0.558- 6 1.49
13 0.136 0.536 0.766- 7 1.48
14 0.365 0.588 0.698- 7 1.50
15 0.524 0.751 0.559- 8 1.50
16 0.479 0.651 0.344- 8 1.50
17 0.709 0.707 0.412- 8 1.49
18 0.220 0.610 0.444- 4 0.97
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)
0.470616220 0.262165420 0.490097340
0.590245800 0.503116140 0.520415350
0.257342910 0.365307790 0.621742980
0.169460890 0.602160910 0.526926070
0.324563980 0.230756350 0.558233770
0.609494380 0.346424250 0.472718990
0.235380600 0.525001560 0.656775760
0.577769990 0.654960220 0.457083000
0.340177110 0.131126010 0.669273580
0.238137170 0.180876630 0.447152450
0.647449440 0.342345880 0.328876470
0.715398420 0.285956110 0.557523360
0.135986370 0.535897220 0.766353300
0.365062530 0.587736420 0.698211490
0.524441140 0.750761690 0.559292950
0.478755120 0.650758960 0.344369880
0.709486110 0.707456550 0.411579060
0.220317860 0.609709980 0.444432390
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)
0.47061622 0.26216542 0.49009734
0.59024580 0.50311614 0.52041535
0.25734291 0.36530779 0.62174298
0.16946089 0.60216091 0.52692607
0.32456398 0.23075635 0.55823377
0.60949438 0.34642425 0.47271899
0.23538060 0.52500156 0.65677576
0.57776999 0.65496022 0.45708300
0.34017711 0.13112601 0.66927358
0.23813717 0.18087663 0.44715245
0.64744944 0.34234588 0.32887647
0.71539842 0.28595611 0.55752336
0.13598637 0.53589722 0.76635330
0.36506253 0.58773642 0.69821149
0.52444114 0.75076169 0.55929295
0.47875512 0.65075896 0.34436988
0.70948611 0.70745655 0.41157906
0.22031786 0.60970998 0.44443239
position of ions in cartesian coordinates (Angst):
4.70616220 2.62165420 4.90097340
5.90245800 5.03116140 5.20415350
2.57342910 3.65307790 6.21742980
1.69460890 6.02160910 5.26926070
3.24563980 2.30756350 5.58233770
6.09494380 3.46424250 4.72718990
2.35380600 5.25001560 6.56775760
5.77769990 6.54960220 4.57083000
3.40177110 1.31126010 6.69273580
2.38137170 1.80876630 4.47152450
6.47449440 3.42345880 3.28876470
7.15398420 2.85956110 5.57523360
1.35986370 5.35897220 7.66353300
3.65062530 5.87736420 6.98211490
5.24441140 7.50761690 5.59292950
4.78755120 6.50758960 3.44369880
7.09486110 7.07456550 4.11579060
2.20317860 6.09709980 4.44432390
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3676135E+03 (-0.1430360E+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 = 899.58399287
-Hartree energ DENC = -2694.47381022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85495838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00332529
eigenvalues EBANDS = -270.07975964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.61352467 eV
energy without entropy = 367.61019938 energy(sigma->0) = 367.61241624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3631903E+03 (-0.3492810E+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 = 899.58399287
-Hartree energ DENC = -2694.47381022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85495838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148373
eigenvalues EBANDS = -633.26823170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.42321105 eV
energy without entropy = 4.42172732 energy(sigma->0) = 4.42271648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9985029E+02 (-0.9950480E+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 = 899.58399287
-Hartree energ DENC = -2694.47381022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85495838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01914971
eigenvalues EBANDS = -733.13618942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42708069 eV
energy without entropy = -95.44623040 energy(sigma->0) = -95.43346393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4718724E+01 (-0.4708203E+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 = 899.58399287
-Hartree energ DENC = -2694.47381022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85495838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02404163
eigenvalues EBANDS = -737.85980520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14580455 eV
energy without entropy = -100.16984619 energy(sigma->0) = -100.15381843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9233734E-01 (-0.9229499E-01)
number of electron 50.0000178 magnetization
augmentation part 2.6752552 magnetization
Broyden mixing:
rms(total) = 0.22194E+01 rms(broyden)= 0.22183E+01
rms(prec ) = 0.27297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2694.47381022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85495838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02374197
eigenvalues EBANDS = -737.95184289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23814190 eV
energy without entropy = -100.26188387 energy(sigma->0) = -100.24605589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8626908E+01 (-0.3104849E+01)
number of electron 50.0000152 magnetization
augmentation part 2.1109058 magnetization
Broyden mixing:
rms(total) = 0.11684E+01 rms(broyden)= 0.11680E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2797.16357281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60991933
PAW double counting = 3101.82364275 -3040.23669313
entropy T*S EENTRO = 0.02657723
eigenvalues EBANDS = -631.89025143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61123399 eV
energy without entropy = -91.63781122 energy(sigma->0) = -91.62009307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8175504E+00 (-0.1773382E+00)
number of electron 50.0000148 magnetization
augmentation part 2.0257375 magnetization
Broyden mixing:
rms(total) = 0.48174E+00 rms(broyden)= 0.48168E+00
rms(prec ) = 0.58760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1359 1.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2823.02955770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68400740
PAW double counting = 4715.37880440 -4653.89614191
entropy T*S EENTRO = 0.02627271
eigenvalues EBANDS = -607.17621256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79368360 eV
energy without entropy = -90.81995631 energy(sigma->0) = -90.80244117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3753712E+00 (-0.5363428E-01)
number of electron 50.0000149 magnetization
augmentation part 2.0470802 magnetization
Broyden mixing:
rms(total) = 0.16837E+00 rms(broyden)= 0.16836E+00
rms(prec ) = 0.23026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.1987 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2838.06897069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91834480
PAW double counting = 5428.59020124 -5367.11459249
entropy T*S EENTRO = 0.02659954
eigenvalues EBANDS = -592.98903889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41831242 eV
energy without entropy = -90.44491196 energy(sigma->0) = -90.42717893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8832897E-01 (-0.1307091E-01)
number of electron 50.0000149 magnetization
augmentation part 2.0505775 magnetization
Broyden mixing:
rms(total) = 0.44132E-01 rms(broyden)= 0.44105E-01
rms(prec ) = 0.87473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
2.3565 1.1131 1.1131 1.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2853.89071850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93195562
PAW double counting = 5732.93826018 -5671.52002081
entropy T*S EENTRO = 0.02501159
eigenvalues EBANDS = -578.03361560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32998345 eV
energy without entropy = -90.35499504 energy(sigma->0) = -90.33832064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7219496E-02 (-0.3568898E-02)
number of electron 50.0000148 magnetization
augmentation part 2.0415317 magnetization
Broyden mixing:
rms(total) = 0.30510E-01 rms(broyden)= 0.30492E-01
rms(prec ) = 0.57444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.1465 2.1465 1.0893 1.0893 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2861.42304268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24995874
PAW double counting = 5765.64166700 -5704.23696570
entropy T*S EENTRO = 0.02604953
eigenvalues EBANDS = -570.79957491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32276395 eV
energy without entropy = -90.34881348 energy(sigma->0) = -90.33144713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2103316E-02 (-0.4857826E-03)
number of electron 50.0000148 magnetization
augmentation part 2.0414461 magnetization
Broyden mixing:
rms(total) = 0.16989E-01 rms(broyden)= 0.16985E-01
rms(prec ) = 0.38715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.3307 2.3307 1.1819 1.1819 0.8734 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2863.46108454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26799115
PAW double counting = 5732.94307799 -5671.51760792
entropy T*S EENTRO = 0.02514867
eigenvalues EBANDS = -568.80153667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32486727 eV
energy without entropy = -90.35001594 energy(sigma->0) = -90.33325016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3594786E-02 (-0.8177094E-03)
number of electron 50.0000149 magnetization
augmentation part 2.0479124 magnetization
Broyden mixing:
rms(total) = 0.14533E-01 rms(broyden)= 0.14520E-01
rms(prec ) = 0.27599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
2.6614 2.4895 0.9019 1.0644 1.0644 1.0275 1.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2865.38975152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28642552
PAW double counting = 5708.36911784 -5646.92050947
entropy T*S EENTRO = 0.02482695
eigenvalues EBANDS = -566.91771544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32846205 eV
energy without entropy = -90.35328901 energy(sigma->0) = -90.33673770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1914832E-02 (-0.2221946E-03)
number of electron 50.0000148 magnetization
augmentation part 2.0450703 magnetization
Broyden mixing:
rms(total) = 0.79512E-02 rms(broyden)= 0.79473E-02
rms(prec ) = 0.17424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
3.0633 2.5449 1.7169 0.9435 1.0074 1.0074 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2867.25976251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33829284
PAW double counting = 5709.30420313 -5647.85890343
entropy T*S EENTRO = 0.02515841
eigenvalues EBANDS = -565.09850937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33037688 eV
energy without entropy = -90.35553529 energy(sigma->0) = -90.33876302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4374459E-02 (-0.1466217E-03)
number of electron 50.0000148 magnetization
augmentation part 2.0439932 magnetization
Broyden mixing:
rms(total) = 0.47120E-02 rms(broyden)= 0.47077E-02
rms(prec ) = 0.94290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6665
4.3300 2.5965 2.1561 1.0996 1.0996 0.9940 0.9249 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2868.77534853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35863076
PAW double counting = 5713.78799595 -5652.33873380
entropy T*S EENTRO = 0.02493555
eigenvalues EBANDS = -563.61137533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33475134 eV
energy without entropy = -90.35968689 energy(sigma->0) = -90.34306319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2352899E-02 (-0.2841708E-04)
number of electron 50.0000148 magnetization
augmentation part 2.0437965 magnetization
Broyden mixing:
rms(total) = 0.42695E-02 rms(broyden)= 0.42681E-02
rms(prec ) = 0.68339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
4.9005 2.5118 2.5118 1.2183 1.2183 1.0766 1.0766 0.9911 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2869.27221191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35952492
PAW double counting = 5712.48079146 -5651.03203580
entropy T*S EENTRO = 0.02509305
eigenvalues EBANDS = -563.11741001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33710424 eV
energy without entropy = -90.36219729 energy(sigma->0) = -90.34546859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2277962E-02 (-0.5190898E-04)
number of electron 50.0000148 magnetization
augmentation part 2.0442115 magnetization
Broyden mixing:
rms(total) = 0.25535E-02 rms(broyden)= 0.25505E-02
rms(prec ) = 0.40721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7703
5.8720 2.7346 2.3427 1.6942 1.0331 1.0331 1.0804 1.0804 0.9223 0.8404
0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2869.50110358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35848058
PAW double counting = 5711.84227339 -5650.39370123
entropy T*S EENTRO = 0.02493254
eigenvalues EBANDS = -562.88940798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33938220 eV
energy without entropy = -90.36431475 energy(sigma->0) = -90.34769305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.6384491E-03 (-0.1071457E-04)
number of electron 50.0000148 magnetization
augmentation part 2.0445286 magnetization
Broyden mixing:
rms(total) = 0.23435E-02 rms(broyden)= 0.23430E-02
rms(prec ) = 0.32960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
6.2401 2.8378 2.4225 1.8368 1.0553 1.0553 1.0843 1.0843 0.9443 0.9443
0.8574 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2869.39052231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34848240
PAW double counting = 5709.33202773 -5647.88233576
entropy T*S EENTRO = 0.02500573
eigenvalues EBANDS = -562.99182250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34002065 eV
energy without entropy = -90.36502638 energy(sigma->0) = -90.34835590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.4855863E-03 (-0.1038723E-04)
number of electron 50.0000148 magnetization
augmentation part 2.0446488 magnetization
Broyden mixing:
rms(total) = 0.94193E-03 rms(broyden)= 0.94036E-03
rms(prec ) = 0.14892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8523
7.0131 3.3728 2.3387 2.3387 1.0782 1.0782 1.2252 1.0698 1.0698 0.8883
0.8883 0.8594 0.8594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2869.41393914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34788949
PAW double counting = 5710.69320428 -5649.24325248
entropy T*S EENTRO = 0.02503161
eigenvalues EBANDS = -562.96858406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34050624 eV
energy without entropy = -90.36553785 energy(sigma->0) = -90.34885011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.2735453E-03 (-0.2710887E-05)
number of electron 50.0000148 magnetization
augmentation part 2.0445546 magnetization
Broyden mixing:
rms(total) = 0.74764E-03 rms(broyden)= 0.74749E-03
rms(prec ) = 0.10379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
7.2613 3.5697 2.5517 2.2727 1.5452 1.0565 1.0565 1.0116 1.0116 1.0254
1.0254 0.9384 0.8462 0.8462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2869.39670904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34641601
PAW double counting = 5710.82866270 -5649.37870098
entropy T*S EENTRO = 0.02503535
eigenvalues EBANDS = -562.98462789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34077978 eV
energy without entropy = -90.36581514 energy(sigma->0) = -90.34912490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.1055160E-03 (-0.1403055E-05)
number of electron 50.0000148 magnetization
augmentation part 2.0443872 magnetization
Broyden mixing:
rms(total) = 0.23252E-03 rms(broyden)= 0.23208E-03
rms(prec ) = 0.39553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9480
7.5582 4.4250 2.6749 2.4204 2.0361 1.0849 1.0849 0.9978 0.9978 1.1401
1.0903 1.0903 0.9238 0.8478 0.8478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2869.40915377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34764621
PAW double counting = 5711.61566282 -5650.16582973
entropy T*S EENTRO = 0.02504342
eigenvalues EBANDS = -562.97339832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34088530 eV
energy without entropy = -90.36592872 energy(sigma->0) = -90.34923311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.5696110E-04 (-0.1101160E-05)
number of electron 50.0000148 magnetization
augmentation part 2.0442932 magnetization
Broyden mixing:
rms(total) = 0.35399E-03 rms(broyden)= 0.35381E-03
rms(prec ) = 0.45254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9239
7.8112 4.4248 2.7333 2.4268 2.0045 1.1210 1.1210 1.0917 1.0917 1.1878
1.1878 0.8662 0.8662 1.0585 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2869.40872250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34807445
PAW double counting = 5711.65171228 -5650.20204165
entropy T*S EENTRO = 0.02504547
eigenvalues EBANDS = -562.97415439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34094226 eV
energy without entropy = -90.36598773 energy(sigma->0) = -90.34929075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7279454E-05 (-0.1502873E-06)
number of electron 50.0000148 magnetization
augmentation part 2.0442932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.58399287
-Hartree energ DENC = -2869.40368295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34774284
PAW double counting = 5711.30926618 -5649.85958999
entropy T*S EENTRO = 0.02504381
eigenvalues EBANDS = -562.97887349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34094954 eV
energy without entropy = -90.36599335 energy(sigma->0) = -90.34929748
--------------------------------------------------------------------------------------------------------
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 -79.8309 2 -79.7797 3 -79.5817 4 -79.4741 5 -93.1750
6 -93.2162 7 -92.8390 8 -92.8584 9 -39.7000 10 -39.6687
11 -39.7718 12 -39.7457 13 -39.4283 14 -39.2989 15 -39.6911
16 -39.8321 17 -39.8285 18 -43.8332
E-fermi : -5.7978 XC(G=0): -2.6428 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.9792 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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--------------------------------------------------------------------------------------------------------
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
13.704 -16.793 -0.026 -0.025 0.001 0.033 0.031 -0.002
-16.793 20.608 0.033 0.032 -0.002 -0.042 -0.040 0.002
-0.026 0.033 -10.279 0.011 -0.056 12.702 -0.015 0.074
-0.025 0.032 0.011 -10.264 0.043 -0.015 12.682 -0.057
0.001 -0.002 -0.056 0.043 -10.386 0.074 -0.057 12.845
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0.031 -0.040 -0.015 12.682 -0.057 0.020 -15.589 0.077
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total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.093 0.084 -0.006 0.037 0.034 -0.003
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0.093 0.085 2.275 -0.026 0.114 0.284 -0.016 0.076
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-0.003 -0.001 0.076 -0.059 0.433 0.022 -0.016 0.083
------------------------ 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 700.44740 922.62090 -723.48625 -62.64889 -42.94280 -342.22664
Hartree 1372.94013 1375.99473 120.44853 -40.15662 -25.19345 -228.52824
E(xc) -204.11534 -203.53191 -204.24646 -0.06445 -0.02971 -0.34480
Local -2656.79185 -2860.01830 22.27020 100.20992 65.20410 554.22268
n-local 16.05757 15.83235 17.09951 0.40909 -0.35466 0.12156
augment 7.64182 7.08775 7.12450 0.04247 0.16123 0.86019
Kinetic 753.50270 730.79636 749.80955 1.91233 2.56393 15.64045
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7845143 -3.6850524 -3.4473752 -0.2961372 -0.5913549 -0.2548020
in kB -4.4612857 -5.9041075 -5.5233064 -0.4744643 -0.9474554 -0.4082380
external PRESSURE = -5.2962332 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.155E+03 0.795E+02 0.434E+02 -.165E+03 -.897E+02 -.513E+00 0.106E+02 0.102E+02 -.177E-03 -.606E-03 -.463E-03
-.993E+02 -.686E+02 -.634E+02 0.982E+02 0.689E+02 0.851E+02 0.110E+01 -.439E+00 -.218E+02 0.101E-03 0.160E-03 0.166E-02
0.110E+03 0.701E+02 -.100E+03 -.119E+03 -.737E+02 0.106E+03 0.995E+01 0.362E+01 -.585E+01 -.178E-03 -.193E-03 0.661E-03
0.147E+03 -.136E+03 0.637E+02 -.182E+03 0.148E+03 -.552E+02 0.348E+02 -.117E+02 -.865E+01 -.824E-03 -.949E-04 0.107E-03
0.709E+02 0.163E+03 -.874E+01 -.727E+02 -.165E+03 0.872E+01 0.170E+01 0.249E+01 0.761E-01 0.612E-03 0.181E-03 0.763E-04
-.146E+03 0.709E+02 0.579E+02 0.149E+03 -.721E+02 -.594E+02 -.330E+01 0.135E+01 0.153E+01 -.723E-03 0.569E-03 0.465E-03
0.215E+02 -.750E+02 -.143E+03 -.211E+02 0.778E+02 0.146E+03 -.299E+00 -.292E+01 -.225E+01 -.596E-04 -.182E-03 -.327E-04
-.320E+02 -.142E+03 0.585E+02 0.314E+02 0.145E+03 -.599E+02 0.274E+00 -.304E+01 0.143E+01 -.557E-04 -.914E-03 0.471E-03
0.192E+01 0.392E+02 -.345E+02 -.159E+01 -.412E+02 0.366E+02 -.307E+00 0.205E+01 -.232E+01 0.363E-04 -.985E-04 0.186E-03
0.312E+02 0.287E+02 0.330E+02 -.330E+02 -.298E+02 -.352E+02 0.182E+01 0.103E+01 0.236E+01 0.701E-04 -.102E-04 -.494E-04
-.232E+02 0.990E+01 0.486E+02 0.240E+02 -.100E+02 -.517E+02 -.816E+00 0.111E+00 0.306E+01 -.144E-04 -.662E-05 -.121E-03
-.399E+02 0.244E+02 -.202E+02 0.422E+02 -.258E+02 0.221E+02 -.230E+01 0.130E+01 -.182E+01 0.123E-04 0.764E-04 0.114E-03
0.296E+02 -.963E+01 -.441E+02 -.318E+02 0.985E+01 0.465E+02 0.215E+01 -.244E+00 -.239E+01 -.892E-04 -.539E-05 0.127E-03
-.221E+02 -.275E+02 -.346E+02 0.247E+02 0.287E+02 0.353E+02 -.267E+01 -.132E+01 -.884E+00 0.129E-03 0.599E-04 0.104E-03
0.166E+01 -.360E+02 -.201E+02 -.270E+01 0.378E+02 0.222E+02 0.110E+01 -.199E+01 -.209E+01 -.926E-04 0.482E-04 0.109E-03
0.144E+02 -.169E+02 0.401E+02 -.163E+02 0.168E+02 -.425E+02 0.197E+01 0.635E-01 0.226E+01 -.529E-04 -.365E-05 -.657E-04
-.322E+02 -.246E+02 0.172E+02 0.350E+02 0.256E+02 -.182E+02 -.277E+01 -.114E+01 0.928E+00 -.788E-05 -.537E-04 -.471E-04
-.279E+02 -.236E+02 0.895E+02 0.320E+02 0.244E+02 -.965E+02 -.409E+01 -.763E+00 0.710E+01 -.955E-04 -.346E-04 0.179E-03
-----------------------------------------------------------------------------------------------
-.378E+02 0.934E+00 0.191E+02 0.604E-13 0.568E-13 0.000E+00 0.378E+02 -.929E+00 -.190E+02 -.141E-02 -.111E-02 0.348E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70616 2.62165 4.90097 0.020728 -0.033142 0.057783
5.90246 5.03116 5.20415 0.085008 -0.131798 -0.009644
2.57343 3.65308 6.21743 0.085848 0.009846 0.119981
1.69461 6.02161 5.26926 -0.094596 0.127816 -0.165604
3.24564 2.30756 5.58234 -0.128848 0.075459 0.052761
6.09494 3.46424 4.72719 0.143349 0.107688 0.053701
2.35381 5.25002 6.56776 0.123549 -0.057294 0.109380
5.77770 6.54960 4.57083 -0.262411 0.335962 0.083775
3.40177 1.31126 6.69274 0.023577 0.082272 -0.193074
2.38137 1.80877 4.47152 0.011946 -0.034652 0.125328
6.47449 3.42346 3.28876 -0.024031 0.005851 -0.053949
7.15398 2.85956 5.57523 -0.017237 -0.020282 0.051891
1.35986 5.35897 7.66353 -0.067538 -0.019817 -0.083533
3.65063 5.87736 6.98211 -0.102654 -0.187570 -0.114769
5.24441 7.50762 5.59293 0.066194 -0.207440 -0.013473
4.78755 6.50759 3.44370 0.103839 0.030002 -0.050961
7.09486 7.07457 4.11579 0.038239 -0.110593 -0.108105
2.20318 6.09710 4.44432 -0.004960 0.027691 0.138511
-----------------------------------------------------------------------------------
total drift: -0.000926 0.004203 0.013697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3409495412 eV
energy without entropy= -90.3659933522 energy(sigma->0) = -90.34929748
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.004 4.220
2 1.236 2.966 0.005 4.207
3 1.232 2.982 0.004 4.218
4 1.244 2.949 0.010 4.203
5 0.669 0.951 0.311 1.931
6 0.671 0.959 0.308 1.938
7 0.672 0.958 0.300 1.930
8 0.687 0.977 0.202 1.866
9 0.150 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.022
User time (sec): 157.162
System time (sec): 0.860
Elapsed time (sec): 158.174
Maximum memory used (kb): 892556.
Average memory used (kb): N/A
Minor page faults: 174901
Major page faults: 0
Voluntary context switches: 2988