./iterations/neb0_image03_iter23_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:32:11
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 0.232 0.479- 5 1.64 6 1.66
2 0.542 0.478 0.382- 6 1.66 8 1.67
3 0.332 0.377 0.661- 7 1.63 5 1.65
4 0.309 0.627 0.590- 18 1.05 7 1.62
5 0.331 0.241 0.568- 10 1.50 9 1.50 1 1.64 3 1.65
6 0.596 0.329 0.434- 11 1.52 12 1.52 1 1.66 2 1.66
7 0.274 0.522 0.709- 13 1.48 14 1.48 4 1.62 3 1.63
8 0.519 0.643 0.389- 17 1.46 16 1.47 15 1.50 2 1.67
9 0.326 0.119 0.655- 5 1.50
10 0.215 0.243 0.474- 5 1.50
11 0.667 0.246 0.329- 6 1.52
12 0.690 0.337 0.553- 6 1.52
13 0.128 0.507 0.720- 7 1.48
14 0.342 0.550 0.838- 7 1.48
15 0.388 0.714 0.374- 8 1.50
16 0.588 0.696 0.271- 8 1.47
17 0.574 0.681 0.520- 8 1.46
18 0.319 0.731 0.586- 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)
0.469704250 0.231867510 0.479336360
0.541737120 0.477664320 0.382436470
0.331931000 0.377194650 0.660831030
0.308814080 0.627234550 0.589966660
0.331438670 0.240857820 0.567837370
0.596302820 0.329244140 0.433552110
0.274492360 0.522268070 0.708526370
0.518859660 0.642855970 0.389391070
0.325966590 0.118513020 0.654849790
0.214607870 0.242982710 0.474060580
0.667433400 0.245633070 0.328877910
0.690106870 0.336563660 0.552823100
0.128025750 0.507228480 0.719850100
0.341618590 0.549670310 0.837869960
0.387800470 0.713925140 0.373958820
0.588022370 0.696402780 0.271451850
0.573826010 0.680927960 0.519633240
0.319398240 0.731483820 0.585805190
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)
0.46970425 0.23186751 0.47933636
0.54173712 0.47766432 0.38243647
0.33193100 0.37719465 0.66083103
0.30881408 0.62723455 0.58996666
0.33143867 0.24085782 0.56783737
0.59630282 0.32924414 0.43355211
0.27449236 0.52226807 0.70852637
0.51885966 0.64285597 0.38939107
0.32596659 0.11851302 0.65484979
0.21460787 0.24298271 0.47406058
0.66743340 0.24563307 0.32887791
0.69010687 0.33656366 0.55282310
0.12802575 0.50722848 0.71985010
0.34161859 0.54967031 0.83786996
0.38780047 0.71392514 0.37395882
0.58802237 0.69640278 0.27145185
0.57382601 0.68092796 0.51963324
0.31939824 0.73148382 0.58580519
position of ions in cartesian coordinates (Angst):
4.69704250 2.31867510 4.79336360
5.41737120 4.77664320 3.82436470
3.31931000 3.77194650 6.60831030
3.08814080 6.27234550 5.89966660
3.31438670 2.40857820 5.67837370
5.96302820 3.29244140 4.33552110
2.74492360 5.22268070 7.08526370
5.18859660 6.42855970 3.89391070
3.25966590 1.18513020 6.54849790
2.14607870 2.42982710 4.74060580
6.67433400 2.45633070 3.28877910
6.90106870 3.36563660 5.52823100
1.28025750 5.07228480 7.19850100
3.41618590 5.49670310 8.37869960
3.87800470 7.13925140 3.73958820
5.88022370 6.96402780 2.71451850
5.73826010 6.80927960 5.19633240
3.19398240 7.31483820 5.85805190
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1350
Maximum index for augmentation-charges 4064 (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) : 0.3646199E+03 (-0.1429589E+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 = 946.69869371
-Hartree energ DENC = -2745.50064848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78545551
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01012403
eigenvalues EBANDS = -269.07828691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.61990779 eV
energy without entropy = 364.63003182 energy(sigma->0) = 364.62328246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3611988E+03 (-0.3485867E+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 = 946.69869371
-Hartree energ DENC = -2745.50064848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78545551
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00240970
eigenvalues EBANDS = -630.28960178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42112665 eV
energy without entropy = 3.41871694 energy(sigma->0) = 3.42032341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9855936E+02 (-0.9822362E+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 = 946.69869371
-Hartree energ DENC = -2745.50064848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78545551
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01708953
eigenvalues EBANDS = -728.86364616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.13823791 eV
energy without entropy = -95.15532744 energy(sigma->0) = -95.14393442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4353290E+01 (-0.4341647E+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 = 946.69869371
-Hartree energ DENC = -2745.50064848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78545551
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02295471
eigenvalues EBANDS = -733.22280167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.49152823 eV
energy without entropy = -99.51448294 energy(sigma->0) = -99.49917980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8461747E-01 (-0.8457539E-01)
number of electron 50.0000218 magnetization
augmentation part 2.6647127 magnetization
Broyden mixing:
rms(total) = 0.22053E+01 rms(broyden)= 0.22042E+01
rms(prec ) = 0.27184E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2745.50064848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78545551
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02238958
eigenvalues EBANDS = -733.30685400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.57614570 eV
energy without entropy = -99.59853528 energy(sigma->0) = -99.58360889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8540947E+01 (-0.3048127E+01)
number of electron 50.0000185 magnetization
augmentation part 2.1008351 magnetization
Broyden mixing:
rms(total) = 0.11475E+01 rms(broyden)= 0.11471E+01
rms(prec ) = 0.12843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2847.65056245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.42678808
PAW double counting = 3079.82536470 -3018.22147153
entropy T*S EENTRO = 0.02534895
eigenvalues EBANDS = -627.77451116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03519851 eV
energy without entropy = -91.06054745 energy(sigma->0) = -91.04364815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8406043E+00 (-0.1743872E+00)
number of electron 50.0000183 magnetization
augmentation part 2.0182539 magnetization
Broyden mixing:
rms(total) = 0.48319E+00 rms(broyden)= 0.48313E+00
rms(prec ) = 0.59332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1291 1.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2872.72917629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.42219989
PAW double counting = 4640.93239739 -4579.43601099
entropy T*S EENTRO = 0.02315291
eigenvalues EBANDS = -603.74100200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19459419 eV
energy without entropy = -90.21774710 energy(sigma->0) = -90.20231183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4049717E+00 (-0.6351081E-01)
number of electron 50.0000185 magnetization
augmentation part 2.0414269 magnetization
Broyden mixing:
rms(total) = 0.16122E+00 rms(broyden)= 0.16121E+00
rms(prec ) = 0.22522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
2.1683 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2888.08252435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68099975
PAW double counting = 5362.27334643 -5300.77951457
entropy T*S EENTRO = 0.02211430
eigenvalues EBANDS = -589.23788900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78962253 eV
energy without entropy = -89.81173683 energy(sigma->0) = -89.79699396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8640945E-01 (-0.1333376E-01)
number of electron 50.0000184 magnetization
augmentation part 2.0438653 magnetization
Broyden mixing:
rms(total) = 0.44675E-01 rms(broyden)= 0.44650E-01
rms(prec ) = 0.90483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
2.3545 1.1054 1.1054 1.3610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2903.88070822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66630092
PAW double counting = 5630.27136619 -5568.83299982
entropy T*S EENTRO = 0.02216245
eigenvalues EBANDS = -574.28317950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70321308 eV
energy without entropy = -89.72537552 energy(sigma->0) = -89.71060056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8173188E-02 (-0.4363350E-02)
number of electron 50.0000184 magnetization
augmentation part 2.0336160 magnetization
Broyden mixing:
rms(total) = 0.32552E-01 rms(broyden)= 0.32538E-01
rms(prec ) = 0.57797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
2.2721 2.2721 0.9139 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2912.43893458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02991385
PAW double counting = 5671.44289526 -5610.01959315
entropy T*S EENTRO = 0.02176080
eigenvalues EBANDS = -566.06492699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69503989 eV
energy without entropy = -89.71680069 energy(sigma->0) = -89.70229349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3732373E-02 (-0.6872114E-03)
number of electron 50.0000184 magnetization
augmentation part 2.0367745 magnetization
Broyden mixing:
rms(total) = 0.12432E-01 rms(broyden)= 0.12430E-01
rms(prec ) = 0.33058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
2.6365 2.1195 0.9872 1.2019 1.1779 1.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2914.12697729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99760586
PAW double counting = 5615.47765571 -5554.02079646
entropy T*S EENTRO = 0.02174941
eigenvalues EBANDS = -564.38185439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69877226 eV
energy without entropy = -89.72052167 energy(sigma->0) = -89.70602206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3221562E-02 (-0.5255396E-03)
number of electron 50.0000184 magnetization
augmentation part 2.0392695 magnetization
Broyden mixing:
rms(total) = 0.12395E-01 rms(broyden)= 0.12389E-01
rms(prec ) = 0.23356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.6808 2.6808 0.9485 1.1646 1.1646 1.0970 1.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2916.82569165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07366250
PAW double counting = 5613.92344286 -5552.45537826
entropy T*S EENTRO = 0.02179991
eigenvalues EBANDS = -561.77367410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70199382 eV
energy without entropy = -89.72379374 energy(sigma->0) = -89.70926046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3191816E-02 (-0.1541991E-03)
number of electron 50.0000184 magnetization
augmentation part 2.0379101 magnetization
Broyden mixing:
rms(total) = 0.76767E-02 rms(broyden)= 0.76750E-02
rms(prec ) = 0.14962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
3.5839 2.3115 2.3115 0.9365 1.0844 1.0844 1.0557 1.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2917.87988856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06829526
PAW double counting = 5599.43224105 -5537.96068196
entropy T*S EENTRO = 0.02155639
eigenvalues EBANDS = -560.72055273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70518564 eV
energy without entropy = -89.72674203 energy(sigma->0) = -89.71237110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3242444E-02 (-0.1120088E-03)
number of electron 50.0000184 magnetization
augmentation part 2.0368756 magnetization
Broyden mixing:
rms(total) = 0.54405E-02 rms(broyden)= 0.54386E-02
rms(prec ) = 0.90128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
4.3550 2.4442 2.4442 1.1386 1.1386 1.0513 0.8909 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2919.37886845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10858603
PAW double counting = 5611.84325897 -5550.37173179
entropy T*S EENTRO = 0.02149409
eigenvalues EBANDS = -559.26501184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70842808 eV
energy without entropy = -89.72992217 energy(sigma->0) = -89.71559278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.2429244E-02 (-0.4086770E-04)
number of electron 50.0000184 magnetization
augmentation part 2.0366828 magnetization
Broyden mixing:
rms(total) = 0.29185E-02 rms(broyden)= 0.29172E-02
rms(prec ) = 0.50046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
5.4777 2.6925 2.2298 1.6984 1.0394 1.0394 1.1039 1.1039 0.9366 0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2919.72642111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10937687
PAW double counting = 5610.77378015 -5549.30317935
entropy T*S EENTRO = 0.02153386
eigenvalues EBANDS = -558.91979265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71085733 eV
energy without entropy = -89.73239118 energy(sigma->0) = -89.71803528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1402108E-02 (-0.3137096E-04)
number of electron 50.0000184 magnetization
augmentation part 2.0378490 magnetization
Broyden mixing:
rms(total) = 0.28387E-02 rms(broyden)= 0.28369E-02
rms(prec ) = 0.40468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8739
5.9129 2.9645 2.5132 1.8156 1.0275 1.0275 1.1368 1.1368 1.1880 0.9452
0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2919.68022257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09669268
PAW double counting = 5607.22205899 -5545.74868820
entropy T*S EENTRO = 0.02151181
eigenvalues EBANDS = -558.95745705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71225943 eV
energy without entropy = -89.73377124 energy(sigma->0) = -89.71943004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.7962512E-03 (-0.1298524E-04)
number of electron 50.0000184 magnetization
augmentation part 2.0374877 magnetization
Broyden mixing:
rms(total) = 0.10344E-02 rms(broyden)= 0.10335E-02
rms(prec ) = 0.15120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
6.9022 3.5312 2.5797 2.2048 1.6552 1.0433 1.0433 1.1154 1.1154 0.9018
0.9018 0.9682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2919.80061830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09982365
PAW double counting = 5610.24148402 -5548.76943559
entropy T*S EENTRO = 0.02146709
eigenvalues EBANDS = -558.83962146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71305569 eV
energy without entropy = -89.73452277 energy(sigma->0) = -89.72021138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3304308E-03 (-0.6048151E-05)
number of electron 50.0000184 magnetization
augmentation part 2.0374078 magnetization
Broyden mixing:
rms(total) = 0.10163E-02 rms(broyden)= 0.10158E-02
rms(prec ) = 0.12843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
7.2036 3.8252 2.5837 2.1932 1.6682 1.0398 1.0398 1.1438 1.1438 1.0544
1.0544 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2919.75545242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09719401
PAW double counting = 5610.77961115 -5549.30740252
entropy T*S EENTRO = 0.02145427
eigenvalues EBANDS = -558.88263552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71338612 eV
energy without entropy = -89.73484039 energy(sigma->0) = -89.72053754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8172618E-04 (-0.5119613E-06)
number of electron 50.0000184 magnetization
augmentation part 2.0374130 magnetization
Broyden mixing:
rms(total) = 0.52936E-03 rms(broyden)= 0.52933E-03
rms(prec ) = 0.70758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0479
7.5099 4.1818 2.4889 2.4889 1.9004 1.9004 1.0523 1.0523 1.1269 1.1269
0.9978 0.9978 0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2919.73986871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09670854
PAW double counting = 5610.58550800 -5549.11325094
entropy T*S EENTRO = 0.02145632
eigenvalues EBANDS = -558.89786596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71346784 eV
energy without entropy = -89.73492416 energy(sigma->0) = -89.72061995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.7564024E-04 (-0.3133446E-05)
number of electron 50.0000184 magnetization
augmentation part 2.0375825 magnetization
Broyden mixing:
rms(total) = 0.79695E-03 rms(broyden)= 0.79625E-03
rms(prec ) = 0.10106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.5748 4.4172 2.6939 2.5188 1.8310 1.0789 1.0789 1.3376 1.3376 1.1122
1.1122 1.2439 0.9166 0.9166 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2919.71703899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09568940
PAW double counting = 5609.90774152 -5548.43527609
entropy T*S EENTRO = 0.02146989
eigenvalues EBANDS = -558.91997412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71354348 eV
energy without entropy = -89.73501337 energy(sigma->0) = -89.72070011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7436052E-05 (-0.5636962E-06)
number of electron 50.0000184 magnetization
augmentation part 2.0375825 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 946.69869371
-Hartree energ DENC = -2919.73325134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09656873
PAW double counting = 5610.37399751 -5548.90187459
entropy T*S EENTRO = 0.02146424
eigenvalues EBANDS = -558.90430038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71355092 eV
energy without entropy = -89.73501516 energy(sigma->0) = -89.72070567
--------------------------------------------------------------------------------------------------------
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 -79.5369 2 -79.6284 3 -79.6086 4 -79.8331 5 -93.1302
6 -93.1995 7 -92.9435 8 -92.6896 9 -39.6664 10 -39.5834
11 -39.4974 12 -39.4340 13 -39.4560 14 -39.5958 15 -39.6114
16 -39.4483 17 -39.7048 18 -43.5725
E-fermi : -5.6293 XC(G=0): -2.6391 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1391 2.00000
2 -23.8223 2.00000
3 -23.4982 2.00000
4 -23.1930 2.00000
5 -14.0472 2.00000
6 -13.4267 2.00000
7 -12.6635 2.00000
8 -11.4956 2.00000
9 -10.4702 2.00000
10 -9.9450 2.00000
11 -9.3297 2.00000
12 -9.2514 2.00000
13 -8.8201 2.00000
14 -8.5965 2.00000
15 -8.3828 2.00000
16 -8.1699 2.00000
17 -7.7676 2.00000
18 -7.2993 2.00000
19 -7.1853 2.00000
20 -6.9806 2.00000
21 -6.8326 2.00000
22 -6.2541 2.00009
23 -6.1103 2.00350
24 -5.9782 2.03329
25 -5.7811 1.95771
26 -0.3166 -0.00000
27 0.0461 0.00000
28 0.4290 0.00000
29 0.6108 0.00000
30 0.7449 0.00000
31 1.2504 0.00000
32 1.3108 0.00000
33 1.3931 0.00000
34 1.6117 0.00000
35 1.7675 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1396 2.00000
2 -23.8227 2.00000
3 -23.4988 2.00000
4 -23.1936 2.00000
5 -14.0475 2.00000
6 -13.4270 2.00000
7 -12.6639 2.00000
8 -11.4961 2.00000
9 -10.4695 2.00000
10 -9.9451 2.00000
11 -9.3316 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
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-16.728 20.524 0.062 0.027 -0.011 -0.079 -0.034 0.014
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-0.021 0.027 0.013 -10.224 0.061 -0.017 12.626 -0.081
0.009 -0.011 -0.036 0.061 -10.309 0.048 -0.081 12.739
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total augmentation occupancy for first ion, spin component: 1
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-0.012 -0.005 0.049 -0.084 0.399 0.014 -0.023 0.074
------------------------ 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 -87.05329 1179.05844 -145.30858 -92.14541 -64.18484 -637.07070
Hartree 705.21881 1543.73587 670.78625 -61.90818 -36.95997 -457.47194
E(xc) -204.01881 -202.76916 -204.05759 -0.01490 -0.05729 -0.41624
Local -1211.67505 -3260.43997 -1120.62539 154.03586 99.02926 1081.56346
n-local 15.62903 16.66329 16.54511 -1.70452 -1.02895 0.50290
augment 8.19472 5.60790 8.21137 0.17873 0.18146 0.45568
Kinetic 763.61943 700.89443 765.18677 3.64753 3.41218 10.88396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5521109 -9.7161513 -1.7290099 2.0891098 0.3918598 -1.5528726
in kB -4.0889342 -15.5669973 -2.7701804 3.3471244 0.6278289 -2.4879772
external PRESSURE = -7.4753707 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
-----------------------------------------------------------------------------------------------
-.395E+02 0.190E+03 0.628E+02 0.431E+02 -.209E+03 -.715E+02 -.363E+01 0.203E+02 0.870E+01 0.465E-03 -.128E-02 -.224E-03
-.626E+02 -.385E+02 0.136E+03 0.579E+02 0.357E+02 -.147E+03 0.459E+01 0.224E+01 0.112E+02 0.883E-04 0.239E-03 -.460E-04
0.305E+02 0.614E+02 -.142E+03 -.189E+02 -.642E+02 0.151E+03 -.114E+02 0.203E+01 -.910E+01 0.110E-03 -.511E-04 0.252E-03
0.696E+02 -.144E+03 0.246E+02 -.665E+02 0.130E+03 -.494E+02 -.259E+01 0.171E+02 0.240E+02 0.162E-04 0.533E-03 -.215E-04
0.116E+03 0.136E+03 -.133E+02 -.118E+03 -.138E+03 0.123E+02 0.228E+01 0.230E+01 0.107E+01 0.247E-03 0.147E-04 0.227E-03
-.164E+03 0.546E+02 0.350E+02 0.168E+03 -.577E+02 -.334E+02 -.374E+01 0.296E+01 -.141E+01 0.420E-03 -.143E-02 0.405E-03
0.940E+02 -.510E+02 -.156E+03 -.964E+02 0.513E+02 0.159E+03 0.205E+01 -.830E+00 -.224E+01 0.206E-03 0.377E-04 -.445E-03
-.255E+02 -.134E+03 0.539E+02 0.282E+02 0.141E+03 -.541E+02 -.248E+01 -.667E+01 -.654E-01 -.635E-04 0.146E-02 0.401E-04
0.110E+02 0.411E+02 -.274E+02 -.111E+02 -.434E+02 0.291E+02 0.107E+00 0.251E+01 -.178E+01 -.168E-04 -.118E-03 0.175E-04
0.447E+02 0.149E+02 0.271E+02 -.470E+02 -.149E+02 -.290E+02 0.241E+01 -.399E-01 0.196E+01 -.852E-04 -.533E-04 0.672E-05
-.325E+02 0.263E+02 0.330E+02 0.337E+02 -.274E+02 -.350E+02 -.143E+01 0.175E+01 0.201E+01 0.906E-04 -.190E-03 -.592E-04
-.432E+02 0.497E+01 -.290E+02 0.447E+02 -.456E+01 0.310E+02 -.185E+01 -.531E-01 -.234E+01 0.113E-03 -.628E-04 0.752E-04
0.506E+02 -.204E+01 -.177E+02 -.541E+02 0.180E+01 0.181E+02 0.319E+01 0.361E+00 -.207E+00 -.105E-03 -.257E-04 0.354E-04
-.976E+01 -.137E+02 -.487E+02 0.112E+02 0.145E+02 0.516E+02 -.147E+01 -.520E+00 -.279E+01 0.249E-04 0.416E-04 0.587E-04
0.239E+02 -.308E+02 0.242E+02 -.267E+02 0.317E+02 -.246E+02 0.260E+01 -.152E+01 0.357E+00 0.694E-05 0.166E-03 0.295E-04
-.212E+02 -.253E+02 0.352E+02 0.232E+02 0.266E+02 -.381E+02 -.144E+01 -.118E+01 0.262E+01 0.776E-04 0.195E-03 -.856E-04
-.297E+02 -.282E+02 -.257E+02 0.313E+02 0.294E+02 0.289E+02 -.120E+01 -.768E+00 -.291E+01 0.159E-05 0.160E-03 0.599E-04
0.219E+01 -.945E+02 -.119E+01 -.193E+01 0.975E+02 0.117E+01 -.676E+00 -.623E+01 0.490E+00 -.198E-06 -.271E-03 0.260E-04
-----------------------------------------------------------------------------------------------
0.146E+02 -.337E+02 -.295E+02 -.537E-13 -.284E-13 -.213E-13 -.147E+02 0.337E+02 0.295E+02 0.160E-02 -.634E-03 0.352E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69704 2.31868 4.79336 0.046972 0.310312 -0.037609
5.41737 4.77664 3.82436 -0.155481 -0.526664 0.041552
3.31931 3.77195 6.60831 0.201301 -0.701086 -0.306407
3.08814 6.27235 5.89967 0.537043 3.471066 -0.817378
3.31439 2.40858 5.67837 -0.056058 0.151735 0.034958
5.96303 3.29244 4.33552 -0.041611 -0.206148 0.187167
2.74492 5.22268 7.08526 -0.292248 -0.483220 0.578941
5.18860 6.42856 3.89391 0.231442 -0.313752 -0.197731
3.25967 1.18513 6.54850 0.026718 0.240168 -0.051415
2.14608 2.42983 4.74061 0.080443 0.025201 0.104038
6.67433 2.45633 3.28878 -0.298433 0.619087 0.027409
6.90107 3.36564 5.52823 -0.310063 0.350898 -0.332283
1.28026 5.07228 7.19850 -0.257910 0.117604 0.168721
3.41619 5.49670 8.37870 -0.005667 0.236231 0.085246
3.87800 7.13925 3.73959 -0.173861 -0.575098 -0.039032
5.88022 6.96403 2.71452 0.561956 0.123018 -0.223026
5.73826 6.80928 5.19633 0.321536 0.394773 0.301109
3.19398 7.31484 5.85805 -0.416080 -3.234126 0.475738
-----------------------------------------------------------------------------------
total drift: -0.019557 0.027214 -0.012866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7135509189 eV
energy without entropy= -89.7350151638 energy(sigma->0) = -89.72070567
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.961 0.005 4.205
2 1.229 2.962 0.004 4.194
3 1.233 2.982 0.004 4.219
4 1.238 2.938 0.007 4.184
5 0.669 0.946 0.301 1.916
6 0.663 0.921 0.285 1.869
7 0.675 0.978 0.323 1.976
8 0.685 0.971 0.203 1.859
9 0.151 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.148 0.001 0.000 0.149
12 0.148 0.001 0.000 0.149
13 0.154 0.001 0.000 0.155
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.155 0.001 0.000 0.155
17 0.154 0.001 0.000 0.155
18 0.130 0.004 0.000 0.134
--------------------------------------------------
tot 9.13 15.67 1.13 25.93
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 154.853
User time (sec): 154.141
System time (sec): 0.712
Elapsed time (sec): 154.991
Maximum memory used (kb): 882340.
Average memory used (kb): N/A
Minor page faults: 111684
Major page faults: 0
Voluntary context switches: 2494