iterations/neb0_image05_iter53_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:56:45
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 0.470 0.224 0.481- 5 1.64 6 1.65
2 0.526 0.476 0.410- 6 1.64 8 1.67
3 0.334 0.365 0.667- 7 1.63 5 1.66
4 0.349 0.604 0.558- 18 1.05 7 1.68 8 2.03
5 0.332 0.229 0.570- 9 1.48 10 1.50 1 1.64 3 1.66
6 0.590 0.329 0.442- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.287 0.520 0.688- 14 1.51 13 1.51 3 1.63 4 1.68
8 0.503 0.640 0.431- 16 1.46 17 1.48 15 1.63 2 1.67 4 2.03
9 0.330 0.116 0.665- 5 1.48
10 0.212 0.233 0.480- 5 1.50
11 0.655 0.266 0.324- 6 1.48
12 0.690 0.339 0.553- 6 1.49
13 0.137 0.534 0.690- 7 1.51
14 0.344 0.569 0.819- 7 1.51
15 0.393 0.760 0.422- 8 1.63
16 0.531 0.682 0.293- 8 1.46
17 0.597 0.693 0.533- 8 1.48
18 0.330 0.693 0.505- 4 1.05
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)
0.470188710 0.223749830 0.481422430
0.526181030 0.476079530 0.410156300
0.333568000 0.364985280 0.666615560
0.349357090 0.604210310 0.557752460
0.332052220 0.229424370 0.570112510
0.590474310 0.329059200 0.441803310
0.286893530 0.519509650 0.688481360
0.503132910 0.640100770 0.430720760
0.330445640 0.115748820 0.665208210
0.212439950 0.232828450 0.480315150
0.654823030 0.266008580 0.324321020
0.689549740 0.338673140 0.552543140
0.136776700 0.534338280 0.689998250
0.343937270 0.568972800 0.818984650
0.393150250 0.760433560 0.421582200
0.530636240 0.682413650 0.293381150
0.596731470 0.692648800 0.532706860
0.329748020 0.693332920 0.504952650
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)
0.47018871 0.22374983 0.48142243
0.52618103 0.47607953 0.41015630
0.33356800 0.36498528 0.66661556
0.34935709 0.60421031 0.55775246
0.33205222 0.22942437 0.57011251
0.59047431 0.32905920 0.44180331
0.28689353 0.51950965 0.68848136
0.50313291 0.64010077 0.43072076
0.33044564 0.11574882 0.66520821
0.21243995 0.23282845 0.48031515
0.65482303 0.26600858 0.32432102
0.68954974 0.33867314 0.55254314
0.13677670 0.53433828 0.68999825
0.34393727 0.56897280 0.81898465
0.39315025 0.76043356 0.42158220
0.53063624 0.68241365 0.29338115
0.59673147 0.69264880 0.53270686
0.32974802 0.69333292 0.50495265
position of ions in cartesian coordinates (Angst):
4.70188710 2.23749830 4.81422430
5.26181030 4.76079530 4.10156300
3.33568000 3.64985280 6.66615560
3.49357090 6.04210310 5.57752460
3.32052220 2.29424370 5.70112510
5.90474310 3.29059200 4.41803310
2.86893530 5.19509650 6.88481360
5.03132910 6.40100770 4.30720760
3.30445640 1.15748820 6.65208210
2.12439950 2.32828450 4.80315150
6.54823030 2.66008580 3.24321020
6.89549740 3.38673140 5.52543140
1.36776700 5.34338280 6.89998250
3.43937270 5.68972800 8.18984650
3.93150250 7.60433560 4.21582200
5.30636240 6.82413650 2.93381150
5.96731470 6.92648800 5.32706860
3.29748020 6.93332920 5.04952650
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4050 (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) : 0.3731839E+03 (-0.1431092E+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 = 1139.06586556
-Hartree energ DENC = -2931.50417619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69523000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01020757
eigenvalues EBANDS = -267.80806469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.18388025 eV
energy without entropy = 373.17367268 energy(sigma->0) = 373.18047773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3690175E+03 (-0.3570470E+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 = 1139.06586556
-Hartree energ DENC = -2931.50417619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69523000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00416168
eigenvalues EBANDS = -636.81951190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.16638714 eV
energy without entropy = 4.16222546 energy(sigma->0) = 4.16499991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9788416E+02 (-0.9753776E+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 = 1139.06586556
-Hartree energ DENC = -2931.50417619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69523000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01188642
eigenvalues EBANDS = -734.71139357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.71776979 eV
energy without entropy = -93.72965621 energy(sigma->0) = -93.72173193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4718739E+01 (-0.4704862E+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 = 1139.06586556
-Hartree energ DENC = -2931.50417619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69523000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159910
eigenvalues EBANDS = -739.42984509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.43650863 eV
energy without entropy = -98.44810773 energy(sigma->0) = -98.44037499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1010016E+00 (-0.1009629E+00)
number of electron 49.9999951 magnetization
augmentation part 2.6643434 magnetization
Broyden mixing:
rms(total) = 0.21858E+01 rms(broyden)= 0.21849E+01
rms(prec ) = 0.26839E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -2931.50417619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69523000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159881
eigenvalues EBANDS = -739.53084643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.53751025 eV
energy without entropy = -98.54910906 energy(sigma->0) = -98.54137652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8246258E+01 (-0.2879847E+01)
number of electron 49.9999961 magnetization
augmentation part 2.1135667 magnetization
Broyden mixing:
rms(total) = 0.11253E+01 rms(broyden)= 0.11250E+01
rms(prec ) = 0.12616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3030.64576142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18496523
PAW double counting = 3069.15204658 -3007.48350954
entropy T*S EENTRO = 0.01166710
eigenvalues EBANDS = -637.21167721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29125249 eV
energy without entropy = -90.30291959 energy(sigma->0) = -90.29514153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8447439E+00 (-0.1748223E+00)
number of electron 49.9999962 magnetization
augmentation part 2.0270978 magnetization
Broyden mixing:
rms(total) = 0.46567E+00 rms(broyden)= 0.46561E+00
rms(prec ) = 0.57273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1278 1.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3056.35979471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23183251
PAW double counting = 4627.65546207 -4566.09395817
entropy T*S EENTRO = 0.01162095
eigenvalues EBANDS = -612.59268797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44650856 eV
energy without entropy = -89.45812951 energy(sigma->0) = -89.45038221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3782006E+00 (-0.5998877E-01)
number of electron 49.9999961 magnetization
augmentation part 2.0489471 magnetization
Broyden mixing:
rms(total) = 0.15726E+00 rms(broyden)= 0.15725E+00
rms(prec ) = 0.22039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
2.1669 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3071.45475644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44764109
PAW double counting = 5309.24299848 -5247.67838857
entropy T*S EENTRO = 0.01161562
eigenvalues EBANDS = -598.33843487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06830793 eV
energy without entropy = -89.07992355 energy(sigma->0) = -89.07217980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8560645E-01 (-0.1275812E-01)
number of electron 49.9999961 magnetization
augmentation part 2.0505756 magnetization
Broyden mixing:
rms(total) = 0.43473E-01 rms(broyden)= 0.43451E-01
rms(prec ) = 0.89865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
2.3470 1.1034 1.1034 1.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3087.13576195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40801017
PAW double counting = 5584.91417056 -5523.39956326
entropy T*S EENTRO = 0.01161759
eigenvalues EBANDS = -583.48219134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98270148 eV
energy without entropy = -88.99431907 energy(sigma->0) = -88.98657401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1072467E-01 (-0.3843393E-02)
number of electron 49.9999961 magnetization
augmentation part 2.0405329 magnetization
Broyden mixing:
rms(total) = 0.30560E-01 rms(broyden)= 0.30549E-01
rms(prec ) = 0.57701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
2.3968 2.3968 0.9253 1.1262 1.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3095.65745399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75395847
PAW double counting = 5621.43970096 -5559.93713055
entropy T*S EENTRO = 0.01161863
eigenvalues EBANDS = -575.28368709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97197682 eV
energy without entropy = -88.98359544 energy(sigma->0) = -88.97584969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2391607E-02 (-0.8682873E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0449388 magnetization
Broyden mixing:
rms(total) = 0.12206E-01 rms(broyden)= 0.12202E-01
rms(prec ) = 0.31659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
2.7287 2.1518 0.9743 1.2377 1.1563 1.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3098.28102569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74118531
PAW double counting = 5557.54658039 -5496.00487933
entropy T*S EENTRO = 0.01161846
eigenvalues EBANDS = -572.68886431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97436842 eV
energy without entropy = -88.98598689 energy(sigma->0) = -88.97824124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2568003E-02 (-0.2498430E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0445057 magnetization
Broyden mixing:
rms(total) = 0.97628E-02 rms(broyden)= 0.97615E-02
rms(prec ) = 0.21573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6372
2.9212 2.6710 0.9459 1.3803 1.2951 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3100.88073925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82367640
PAW double counting = 5563.98086653 -5502.43523353
entropy T*S EENTRO = 0.01161859
eigenvalues EBANDS = -570.17814191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97693643 eV
energy without entropy = -88.98855501 energy(sigma->0) = -88.98080929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.5117308E-02 (-0.1348208E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0455587 magnetization
Broyden mixing:
rms(total) = 0.69414E-02 rms(broyden)= 0.69399E-02
rms(prec ) = 0.12499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
3.7827 2.3485 2.3485 0.9288 1.1035 1.1035 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3102.27268506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81187162
PAW double counting = 5547.40733013 -5485.85090348
entropy T*S EENTRO = 0.01161832
eigenvalues EBANDS = -568.79030202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98205373 eV
energy without entropy = -88.99367205 energy(sigma->0) = -88.98592651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2652954E-02 (-0.8332914E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0438931 magnetization
Broyden mixing:
rms(total) = 0.32120E-02 rms(broyden)= 0.32096E-02
rms(prec ) = 0.68314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8259
4.8893 2.5785 2.2932 0.9040 1.1039 1.1658 1.1658 1.1662 1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3103.41052547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84713525
PAW double counting = 5559.47204919 -5497.91977585
entropy T*S EENTRO = 0.01161851
eigenvalues EBANDS = -567.68622508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98470669 eV
energy without entropy = -88.99632520 energy(sigma->0) = -88.98857952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2810616E-02 (-0.4630516E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0435890 magnetization
Broyden mixing:
rms(total) = 0.27110E-02 rms(broyden)= 0.27093E-02
rms(prec ) = 0.44261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
5.5957 2.6503 2.2170 1.6473 1.1095 1.1095 1.1036 1.1036 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3103.63447248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84014605
PAW double counting = 5558.90506404 -5497.35332562
entropy T*S EENTRO = 0.01161868
eigenvalues EBANDS = -567.45756473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98751730 eV
energy without entropy = -88.99913598 energy(sigma->0) = -88.99139020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1044977E-02 (-0.8348897E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0439193 magnetization
Broyden mixing:
rms(total) = 0.12996E-02 rms(broyden)= 0.12994E-02
rms(prec ) = 0.25331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9647
6.3992 3.0014 2.2385 2.2385 1.1657 1.1657 1.1392 1.1392 1.2162 0.9373
0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3103.60849048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83388272
PAW double counting = 5558.42110968 -5496.86868529
entropy T*S EENTRO = 0.01161859
eigenvalues EBANDS = -567.47901427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98856228 eV
energy without entropy = -89.00018087 energy(sigma->0) = -88.99243514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.9976163E-03 (-0.1478722E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0442369 magnetization
Broyden mixing:
rms(total) = 0.12702E-02 rms(broyden)= 0.12692E-02
rms(prec ) = 0.18190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
6.7878 3.3509 2.5836 1.8186 1.8186 1.1067 1.1067 1.1415 1.1415 0.9807
0.9807 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3103.58424399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82940405
PAW double counting = 5558.33285372 -5496.78004350
entropy T*S EENTRO = 0.01161853
eigenvalues EBANDS = -567.50016546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98955990 eV
energy without entropy = -89.00117842 energy(sigma->0) = -88.99343274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2470005E-03 (-0.3307626E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0440909 magnetization
Broyden mixing:
rms(total) = 0.73403E-03 rms(broyden)= 0.73357E-03
rms(prec ) = 0.10242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9437
7.0836 3.6165 2.5405 2.1482 1.1540 1.1540 1.4131 0.8986 0.9304 1.0616
1.0616 1.1034 1.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3103.60118266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83079182
PAW double counting = 5558.69355734 -5497.14110981
entropy T*S EENTRO = 0.01161860
eigenvalues EBANDS = -567.48449894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98980690 eV
energy without entropy = -89.00142550 energy(sigma->0) = -88.99367976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.8919887E-04 (-0.1896020E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0440945 magnetization
Broyden mixing:
rms(total) = 0.58641E-03 rms(broyden)= 0.58601E-03
rms(prec ) = 0.80659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9696
7.2062 4.0112 2.4701 2.4701 1.7106 1.0797 1.0797 1.2282 1.2282 1.1134
1.1134 0.9120 0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3103.58435825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82960287
PAW double counting = 5558.25774516 -5496.70517459
entropy T*S EENTRO = 0.01161860
eigenvalues EBANDS = -567.50034665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98989610 eV
energy without entropy = -89.00151470 energy(sigma->0) = -88.99376896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) :-0.9068916E-04 (-0.1660075E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0440484 magnetization
Broyden mixing:
rms(total) = 0.46283E-03 rms(broyden)= 0.46251E-03
rms(prec ) = 0.60743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
7.4972 4.3745 2.7196 2.7196 1.8880 1.3391 1.1401 1.1401 0.9552 0.9552
0.9071 1.0914 1.0914 1.0131 1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3103.57963137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82972798
PAW double counting = 5558.37151034 -5496.81905127
entropy T*S EENTRO = 0.01161858
eigenvalues EBANDS = -567.50517780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98998678 eV
energy without entropy = -89.00160536 energy(sigma->0) = -88.99385964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2410930E-04 (-0.4792616E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0440083 magnetization
Broyden mixing:
rms(total) = 0.29443E-03 rms(broyden)= 0.29435E-03
rms(prec ) = 0.37453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9863
7.7717 4.6598 2.8043 2.5432 1.9078 1.6044 1.0657 1.0657 1.1834 1.1834
1.1306 1.1306 0.9206 0.9206 0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3103.58135503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82994928
PAW double counting = 5558.31521622 -5496.76275992
entropy T*S EENTRO = 0.01161858
eigenvalues EBANDS = -567.50369679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.99001089 eV
energy without entropy = -89.00162948 energy(sigma->0) = -88.99388375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.7944222E-05 (-0.4038032E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0440083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.06586556
-Hartree energ DENC = -3103.57944633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82980278
PAW double counting = 5558.28961476 -5496.73710272
entropy T*S EENTRO = 0.01161859
eigenvalues EBANDS = -567.50552266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.99001884 eV
energy without entropy = -89.00163742 energy(sigma->0) = -88.99389170
--------------------------------------------------------------------------------------------------------
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 -79.5799 2 -79.3529 3 -79.8624 4 -80.4701 5 -93.2265
6 -92.9262 7 -93.5348 8 -92.9950 9 -39.7365 10 -39.8053
11 -39.4760 12 -39.4877 13 -39.9428 14 -39.8820 15 -39.2016
16 -39.0012 17 -39.5690 18 -43.3572
E-fermi : -5.0898 XC(G=0): -2.5862 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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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-16.735 20.533 0.065 0.031 -0.013 -0.082 -0.040 0.017
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-0.025 0.031 0.011 -10.229 0.058 -0.015 12.633 -0.077
0.010 -0.013 -0.040 0.058 -10.316 0.054 -0.077 12.749
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total augmentation occupancy for first ion, spin component: 1
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-0.014 -0.007 0.055 -0.079 0.399 0.016 -0.022 0.073
------------------------ 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 -18.77203 1326.68043 -168.84471 -85.09778 -94.38722 -706.61961
Hartree 736.61287 1719.30344 647.65877 -51.86432 -55.23201 -487.38937
E(xc) -204.30282 -203.41967 -204.48466 -0.03430 -0.33181 -0.67389
Local -1301.36442 -3594.75231 -1071.51134 132.68652 141.87259 1178.07349
n-local 13.42459 14.77173 16.22959 -1.92184 1.20362 1.63918
augment 7.91344 6.36352 7.87743 0.54530 0.23289 0.40871
Kinetic 756.23417 720.26334 763.21559 6.78496 5.71066 12.94550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7211462 -3.2564727 -2.3262757 1.0985552 -0.9312757 -1.6159813
in kB -4.3597588 -5.2174467 -3.7271061 1.7600802 -1.4920687 -2.5890887
external PRESSURE = -4.4347706 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
-----------------------------------------------------------------------------------------------
-.454E+02 0.206E+03 0.718E+02 0.496E+02 -.227E+03 -.819E+02 -.459E+01 0.208E+02 0.103E+02 0.758E-04 -.135E-03 -.804E-04
-.827E+02 -.332E+02 0.150E+03 0.753E+02 0.329E+02 -.162E+03 0.743E+01 0.143E+00 0.112E+02 -.217E-03 0.730E-04 -.298E-03
0.535E+02 0.710E+02 -.179E+03 -.433E+02 -.778E+02 0.193E+03 -.103E+02 0.662E+01 -.139E+02 0.116E-03 -.205E-03 0.108E-03
0.831E+02 -.126E+03 -.238E+02 -.745E+02 0.118E+03 0.193E+02 -.891E+01 0.825E+01 0.468E+01 0.485E-03 -.140E-03 -.265E-03
0.122E+03 0.142E+03 -.130E+02 -.124E+03 -.145E+03 0.132E+02 0.191E+01 0.283E+01 0.939E-01 -.573E-03 0.363E-04 0.390E-03
-.178E+03 0.602E+02 0.442E+02 0.181E+03 -.615E+02 -.442E+02 -.345E+01 0.129E+01 -.898E-01 0.407E-03 0.567E-03 -.335E-03
0.111E+03 -.773E+02 -.148E+03 -.113E+03 0.770E+02 0.151E+03 0.198E+01 0.317E+00 -.281E+01 0.386E-03 0.346E-03 -.671E-03
-.587E+02 -.146E+03 0.595E+02 0.681E+02 0.152E+03 -.644E+02 -.933E+01 -.583E+01 0.469E+01 -.347E-03 -.219E-03 0.133E-03
0.104E+02 0.416E+02 -.306E+02 -.105E+02 -.442E+02 0.326E+02 0.100E-01 0.245E+01 -.210E+01 -.427E-04 -.715E-04 0.139E-04
0.462E+02 0.157E+02 0.260E+02 -.486E+02 -.156E+02 -.278E+02 0.250E+01 -.622E-01 0.189E+01 -.761E-04 -.240E-04 -.196E-04
-.332E+02 0.225E+02 0.393E+02 0.346E+02 -.237E+02 -.420E+02 -.139E+01 0.143E+01 0.253E+01 0.952E-04 -.712E-04 -.101E-03
-.471E+02 0.542E+01 -.276E+02 0.492E+02 -.516E+01 0.300E+02 -.210E+01 -.183E+00 -.232E+01 0.900E-04 -.251E-05 0.180E-04
0.504E+02 -.106E+02 -.143E+02 -.532E+02 0.108E+02 0.142E+02 0.306E+01 -.286E+00 -.672E-01 -.769E-04 -.755E-05 0.196E-04
-.555E+01 -.199E+02 -.488E+02 0.667E+01 0.208E+02 0.511E+02 -.116E+01 -.997E+00 -.271E+01 0.329E-04 0.461E-04 0.774E-04
0.120E+02 -.446E+02 0.238E+02 -.129E+02 0.465E+02 -.245E+02 0.805E+00 -.202E+01 0.801E+00 0.332E-04 0.664E-05 0.179E-04
-.134E+02 -.259E+02 0.451E+02 0.144E+02 0.269E+02 -.488E+02 -.500E+00 -.990E+00 0.300E+01 0.407E-04 0.595E-04 -.395E-04
-.394E+02 -.302E+02 -.218E+02 0.415E+02 0.314E+02 0.240E+02 -.200E+01 -.115E+01 -.218E+01 -.266E-04 0.535E-04 -.179E-04
0.389E+02 -.798E+02 0.318E+02 -.405E+02 0.841E+02 -.336E+02 0.134E+01 -.437E+01 0.241E+01 0.138E-03 -.591E-03 0.381E-03
-----------------------------------------------------------------------------------------------
0.247E+02 -.282E+02 -.154E+02 0.355E-13 0.426E-13 -.497E-13 -.247E+02 0.282E+02 0.154E+02 0.542E-03 -.279E-03 -.668E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70189 2.23750 4.81422 -0.351413 -0.087357 0.214600
5.26181 4.76080 4.10156 0.017377 -0.107742 0.074978
3.33568 3.64985 6.66616 -0.130896 -0.222587 -0.069802
3.49357 6.04210 5.57752 -0.277340 -0.095830 0.145982
3.32052 2.29424 5.70113 0.127437 0.257118 0.262156
5.90474 3.29059 4.41803 -0.016063 0.073571 -0.051578
2.86894 5.19510 6.88481 -0.211351 0.050445 0.281968
5.03133 6.40101 4.30721 0.105081 0.255723 -0.185129
3.30446 1.15749 6.65208 -0.042673 -0.140564 -0.089297
2.12440 2.32828 4.80315 0.114796 -0.012285 0.057273
6.54823 2.66009 3.24321 0.041651 0.174481 -0.209611
6.89550 3.38673 5.52543 -0.029886 0.073751 0.102755
1.36777 5.34338 6.89998 0.326696 -0.004804 -0.124944
3.43937 5.68973 8.18985 -0.035110 -0.092267 -0.397865
3.93150 7.60434 4.21582 -0.056665 -0.109303 0.095580
5.30636 6.82414 2.93381 0.591089 -0.036366 -0.640731
5.96731 6.92649 5.32707 0.097850 0.059675 0.000046
3.29748 6.93333 5.04953 -0.270579 -0.035658 0.533617
-----------------------------------------------------------------------------------
total drift: -0.006919 -0.006166 0.002082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.9900188379 eV
energy without entropy= -89.0016374233 energy(sigma->0) = -88.99389170
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.967 0.006 4.212
2 1.234 2.974 0.004 4.212
3 1.235 2.973 0.005 4.213
4 1.246 2.953 0.007 4.206
5 0.673 0.948 0.296 1.918
6 0.671 0.960 0.310 1.940
7 0.672 0.943 0.289 1.904
8 0.661 0.909 0.244 1.815
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.149 0.001 0.000 0.150
14 0.149 0.001 0.000 0.150
15 0.150 0.001 0.000 0.151
16 0.156 0.001 0.000 0.157
17 0.152 0.001 0.000 0.153
18 0.125 0.005 0.000 0.131
--------------------------------------------------
tot 9.12 15.64 1.16 25.92
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.873
User time (sec): 158.133
System time (sec): 0.740
Elapsed time (sec): 159.042
Maximum memory used (kb): 892372.
Average memory used (kb): N/A
Minor page faults: 148933
Major page faults: 0
Voluntary context switches: 2205