iterations/neb0_image07_iter266_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:55:10
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 0.479 0.212 0.502- 6 1.64 5 1.65
2 0.582 0.453 0.430- 8 1.63 6 1.64
3 0.314 0.353 0.664- 5 1.64 7 1.65
4 0.350 0.568 0.503- 7 1.65 8 1.65
5 0.337 0.211 0.586- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.613 0.294 0.455- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.290 0.515 0.647- 13 1.48 14 1.50 3 1.65 4 1.65
8 0.497 0.592 0.430- 16 1.48 17 1.48 2 1.63 4 1.65
9 0.342 0.105 0.689- 5 1.48
10 0.228 0.189 0.486- 5 1.49
11 0.662 0.235 0.327- 6 1.49
12 0.716 0.282 0.562- 6 1.49
13 0.144 0.542 0.648- 7 1.48
14 0.363 0.584 0.759- 7 1.50
15 0.338 0.927 0.498- 18 0.75
16 0.471 0.636 0.291- 8 1.48
17 0.574 0.694 0.506- 8 1.48
18 0.310 0.879 0.549- 15 0.75
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)
0.479322840 0.211940110 0.501608250
0.581998120 0.453189070 0.430080600
0.314106460 0.353251710 0.663983700
0.349791810 0.568394220 0.502570600
0.337064490 0.211312570 0.585539160
0.613217390 0.293781190 0.454947250
0.290112820 0.515410950 0.647102950
0.496679430 0.592487760 0.430371670
0.341956990 0.105369850 0.689402560
0.228072050 0.188741600 0.485991670
0.662027900 0.235184890 0.327237270
0.715859500 0.281797290 0.561929650
0.144061280 0.541884800 0.647537910
0.362850130 0.583528380 0.758605050
0.337691150 0.926747820 0.497752980
0.471020670 0.636072390 0.291310660
0.574461510 0.693934960 0.505613010
0.309791270 0.879488260 0.549472770
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)
0.47932284 0.21194011 0.50160825
0.58199812 0.45318907 0.43008060
0.31410646 0.35325171 0.66398370
0.34979181 0.56839422 0.50257060
0.33706449 0.21131257 0.58553916
0.61321739 0.29378119 0.45494725
0.29011282 0.51541095 0.64710295
0.49667943 0.59248776 0.43037167
0.34195699 0.10536985 0.68940256
0.22807205 0.18874160 0.48599167
0.66202790 0.23518489 0.32723727
0.71585950 0.28179729 0.56192965
0.14406128 0.54188480 0.64753791
0.36285013 0.58352838 0.75860505
0.33769115 0.92674782 0.49775298
0.47102067 0.63607239 0.29131066
0.57446151 0.69393496 0.50561301
0.30979127 0.87948826 0.54947277
position of ions in cartesian coordinates (Angst):
4.79322840 2.11940110 5.01608250
5.81998120 4.53189070 4.30080600
3.14106460 3.53251710 6.63983700
3.49791810 5.68394220 5.02570600
3.37064490 2.11312570 5.85539160
6.13217390 2.93781190 4.54947250
2.90112820 5.15410950 6.47102950
4.96679430 5.92487760 4.30371670
3.41956990 1.05369850 6.89402560
2.28072050 1.88741600 4.85991670
6.62027900 2.35184890 3.27237270
7.15859500 2.81797290 5.61929650
1.44061280 5.41884800 6.47537910
3.62850130 5.83528380 7.58605050
3.37691150 9.26747820 4.97752980
4.71020670 6.36072390 2.91310660
5.74461510 6.93934960 5.05613010
3.09791270 8.79488260 5.49472770
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4068 (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) : 0.3714186E+03 (-0.1432086E+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 = 1086.62965116
-Hartree energ DENC = -2878.14588185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10803566
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01241806
eigenvalues EBANDS = -269.91046365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.41857737 eV
energy without entropy = 371.40615932 energy(sigma->0) = 371.41443802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3677276E+03 (-0.3562759E+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 = 1086.62965116
-Hartree energ DENC = -2878.14588185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10803566
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01067592
eigenvalues EBANDS = -637.63631562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69098327 eV
energy without entropy = 3.68030735 energy(sigma->0) = 3.68742463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001684E+03 (-0.9985044E+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 = 1086.62965116
-Hartree energ DENC = -2878.14588185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10803566
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01413303
eigenvalues EBANDS = -737.80812700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47737100 eV
energy without entropy = -96.49150403 energy(sigma->0) = -96.48208201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4700514E+01 (-0.4689043E+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 = 1086.62965116
-Hartree energ DENC = -2878.14588185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10803566
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01659018
eigenvalues EBANDS = -742.51109801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17788486 eV
energy without entropy = -101.19447504 energy(sigma->0) = -101.18341492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9256050E-01 (-0.9251845E-01)
number of electron 50.0000093 magnetization
augmentation part 2.7008506 magnetization
Broyden mixing:
rms(total) = 0.22676E+01 rms(broyden)= 0.22667E+01
rms(prec ) = 0.27704E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -2878.14588185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10803566
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01633749
eigenvalues EBANDS = -742.60340582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27044536 eV
energy without entropy = -101.28678285 energy(sigma->0) = -101.27589119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8647384E+01 (-0.3095540E+01)
number of electron 50.0000078 magnetization
augmentation part 2.1325246 magnetization
Broyden mixing:
rms(total) = 0.11869E+01 rms(broyden)= 0.11866E+01
rms(prec ) = 0.13189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -2980.02911773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93020462
PAW double counting = 3153.71766236 -3092.10952040
entropy T*S EENTRO = 0.01722802
eigenvalues EBANDS = -637.41432093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62306171 eV
energy without entropy = -92.64028973 energy(sigma->0) = -92.62880439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8561527E+00 (-0.1711067E+00)
number of electron 50.0000076 magnetization
augmentation part 2.0465039 magnetization
Broyden mixing:
rms(total) = 0.48023E+00 rms(broyden)= 0.48016E+00
rms(prec ) = 0.58404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1141 1.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3006.41206920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09780141
PAW double counting = 4862.24227070 -4800.76076201
entropy T*S EENTRO = 0.01494948
eigenvalues EBANDS = -612.21390177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76690903 eV
energy without entropy = -91.78185851 energy(sigma->0) = -91.77189219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3759031E+00 (-0.5435244E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0657868 magnetization
Broyden mixing:
rms(total) = 0.16209E+00 rms(broyden)= 0.16208E+00
rms(prec ) = 0.22151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1909 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3022.03178326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39591146
PAW double counting = 5633.25195980 -5571.78222526
entropy T*S EENTRO = 0.01335982
eigenvalues EBANDS = -597.50303089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39100598 eV
energy without entropy = -91.40436580 energy(sigma->0) = -91.39545925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8307858E-01 (-0.1283985E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0673135 magnetization
Broyden mixing:
rms(total) = 0.42111E-01 rms(broyden)= 0.42091E-01
rms(prec ) = 0.85499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
2.4560 1.0942 1.0942 1.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3037.83090054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39671937
PAW double counting = 5930.12846933 -5868.71403425
entropy T*S EENTRO = 0.01313036
eigenvalues EBANDS = -582.56611403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30792740 eV
energy without entropy = -91.32105776 energy(sigma->0) = -91.31230419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9249986E-02 (-0.4366466E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0571635 magnetization
Broyden mixing:
rms(total) = 0.29789E-01 rms(broyden)= 0.29778E-01
rms(prec ) = 0.52935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
2.5078 2.5078 0.9584 1.1638 1.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3047.83080387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78806362
PAW double counting = 5944.16209199 -5882.76088197
entropy T*S EENTRO = 0.01337482
eigenvalues EBANDS = -572.93532437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29867742 eV
energy without entropy = -91.31205224 energy(sigma->0) = -91.30313569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4876877E-02 (-0.1387016E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0649971 magnetization
Broyden mixing:
rms(total) = 0.16030E-01 rms(broyden)= 0.16021E-01
rms(prec ) = 0.30735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6671
2.8104 1.9755 1.9755 0.9472 1.1469 1.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3049.12690621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68667606
PAW double counting = 5856.62827130 -5795.17795436
entropy T*S EENTRO = 0.01340863
eigenvalues EBANDS = -571.59185208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30355429 eV
energy without entropy = -91.31696292 energy(sigma->0) = -91.30802384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2889688E-02 (-0.2827246E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0642971 magnetization
Broyden mixing:
rms(total) = 0.99938E-02 rms(broyden)= 0.99932E-02
rms(prec ) = 0.18526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8154
3.7769 2.5115 2.1483 1.1537 1.1537 0.9435 1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3052.17502657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79706362
PAW double counting = 5883.27360996 -5821.82405016
entropy T*S EENTRO = 0.01333987
eigenvalues EBANDS = -568.65618307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30644398 eV
energy without entropy = -91.31978385 energy(sigma->0) = -91.31089060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3752408E-02 (-0.1932632E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0616539 magnetization
Broyden mixing:
rms(total) = 0.49943E-02 rms(broyden)= 0.49903E-02
rms(prec ) = 0.92025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7876
3.9045 2.3462 2.3462 0.9481 1.2063 1.2063 1.1717 1.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3053.97133754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81902062
PAW double counting = 5883.72795729 -5822.27887835
entropy T*S EENTRO = 0.01336877
eigenvalues EBANDS = -566.88512954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31019639 eV
energy without entropy = -91.32356516 energy(sigma->0) = -91.31465265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3662496E-02 (-0.1079522E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0634921 magnetization
Broyden mixing:
rms(total) = 0.43966E-02 rms(broyden)= 0.43941E-02
rms(prec ) = 0.66858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9319
5.5274 2.6081 2.4265 1.6928 1.1132 1.1132 0.9035 1.0010 1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3054.20949049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80629034
PAW double counting = 5883.63304825 -5822.18232511
entropy T*S EENTRO = 0.01349279
eigenvalues EBANDS = -566.63967702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31385889 eV
energy without entropy = -91.32735167 energy(sigma->0) = -91.31835648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1206687E-02 (-0.3111837E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0624051 magnetization
Broyden mixing:
rms(total) = 0.31540E-02 rms(broyden)= 0.31528E-02
rms(prec ) = 0.46275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
5.8846 2.7332 2.1153 2.0380 1.1313 1.1313 0.9342 0.9342 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3054.52398834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81456738
PAW double counting = 5887.63447169 -5826.18719432
entropy T*S EENTRO = 0.01347762
eigenvalues EBANDS = -566.33120197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31506557 eV
energy without entropy = -91.32854319 energy(sigma->0) = -91.31955811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.6265475E-03 (-0.1637778E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0622679 magnetization
Broyden mixing:
rms(total) = 0.11035E-02 rms(broyden)= 0.11012E-02
rms(prec ) = 0.22769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9935
6.7892 3.1746 2.5362 1.8954 1.3110 1.1651 1.1651 0.9905 0.9519 0.9746
0.9746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3054.46450998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80834526
PAW double counting = 5885.16162469 -5823.71304037
entropy T*S EENTRO = 0.01343141
eigenvalues EBANDS = -566.38634548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31569212 eV
energy without entropy = -91.32912353 energy(sigma->0) = -91.32016926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.9317305E-03 (-0.1119877E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0623173 magnetization
Broyden mixing:
rms(total) = 0.14589E-02 rms(broyden)= 0.14586E-02
rms(prec ) = 0.19075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9680
7.0522 3.3836 2.5319 2.1035 1.6252 0.9273 0.9273 1.1426 1.1426 0.8990
0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3054.46312543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80775108
PAW double counting = 5885.82157805 -5824.37275181
entropy T*S EENTRO = 0.01341835
eigenvalues EBANDS = -566.38829644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31662385 eV
energy without entropy = -91.33004220 energy(sigma->0) = -91.32109663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1937266E-03 (-0.1083257E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0623924 magnetization
Broyden mixing:
rms(total) = 0.10576E-02 rms(broyden)= 0.10575E-02
rms(prec ) = 0.13758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0824
7.4550 4.1458 2.5944 2.5944 1.7444 1.0306 1.0306 1.1736 1.1736 1.1330
1.1330 0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3054.42641221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80507716
PAW double counting = 5883.85614838 -5822.40677241
entropy T*S EENTRO = 0.01342696
eigenvalues EBANDS = -566.42308781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31681758 eV
energy without entropy = -91.33024454 energy(sigma->0) = -91.32129323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.1710796E-03 (-0.4954460E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0622740 magnetization
Broyden mixing:
rms(total) = 0.54765E-03 rms(broyden)= 0.54657E-03
rms(prec ) = 0.70969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9820
7.4719 4.2839 2.5819 2.5819 1.8371 1.0414 1.0414 1.1615 1.1615 1.0993
1.0993 0.9360 0.9360 0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3054.41411613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80480429
PAW double counting = 5883.73853000 -5822.28931302
entropy T*S EENTRO = 0.01344914
eigenvalues EBANDS = -566.43514530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31698866 eV
energy without entropy = -91.33043780 energy(sigma->0) = -91.32147170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7127913E-05 (-0.4041314E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0622740 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.62965116
-Hartree energ DENC = -3054.41611156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80508953
PAW double counting = 5883.87974106 -5822.43055018
entropy T*S EENTRO = 0.01344369
eigenvalues EBANDS = -566.43341068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31699578 eV
energy without entropy = -91.33043947 energy(sigma->0) = -91.32147701
--------------------------------------------------------------------------------------------------------
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 -79.6834 2 -79.7308 3 -79.7226 4 -79.6915 5 -93.1329
6 -93.1290 7 -93.1876 8 -93.1367 9 -39.6500 10 -39.6316
11 -39.6241 12 -39.5938 13 -39.7615 14 -39.7193 15 -40.5171
16 -39.7242 17 -39.6782 18 -40.5113
E-fermi : -5.6763 XC(G=0): -2.5769 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3077 2.00000
2 -23.7979 2.00000
3 -23.7558 2.00000
4 -23.2290 2.00000
5 -14.2919 2.00000
6 -13.1524 2.00000
7 -12.9750 2.00000
8 -11.0723 2.00000
9 -10.3115 2.00000
10 -9.5946 2.00000
11 -9.3244 2.00000
12 -9.2622 2.00000
13 -9.1820 2.00000
14 -9.0215 2.00000
15 -8.7083 2.00000
16 -8.6435 2.00000
17 -8.1571 2.00000
18 -7.5749 2.00000
19 -7.5108 2.00000
20 -7.2351 2.00000
21 -7.0669 2.00000
22 -6.8328 2.00000
23 -6.2015 2.00130
24 -6.1549 2.00369
25 -5.8394 1.98775
26 0.1720 0.00000
27 0.3625 0.00000
28 0.5505 0.00000
29 0.5932 0.00000
30 0.7849 0.00000
31 1.2180 0.00000
32 1.3734 0.00000
33 1.5095 0.00000
34 1.5831 0.00000
35 1.8443 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3082 2.00000
2 -23.7984 2.00000
3 -23.7562 2.00000
4 -23.2295 2.00000
5 -14.2921 2.00000
6 -13.1527 2.00000
7 -12.9755 2.00000
8 -11.0728 2.00000
9 -10.3100 2.00000
10 -9.5961 2.00000
11 -9.3247 2.00000
12 -9.2629 2.00000
13 -9.1840 2.00000
14 -9.0217 2.00000
15 -8.7073 2.00000
16 -8.6447 2.00000
17 -8.1573 2.00000
18 -7.5761 2.00000
19 -7.5120 2.00000
20 -7.2357 2.00000
21 -7.0679 2.00000
22 -6.8338 2.00000
23 -6.2011 2.00131
24 -6.1538 2.00377
25 -5.8450 2.00064
26 0.3098 0.00000
27 0.3314 0.00000
28 0.5410 0.00000
29 0.7563 0.00000
30 0.7700 0.00000
31 0.9232 0.00000
32 1.3379 0.00000
33 1.4686 0.00000
34 1.5485 0.00000
35 1.7847 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3082 2.00000
2 -23.7984 2.00000
3 -23.7562 2.00000
4 -23.2294 2.00000
5 -14.2915 2.00000
6 -13.1535 2.00000
7 -12.9769 2.00000
8 -11.0714 2.00000
9 -10.2480 2.00000
10 -9.6833 2.00000
11 -9.4623 2.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3081 2.00000
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band No. band energies occupation
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band No. band energies occupation
1 -24.3077 2.00000
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3 -23.7559 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.039 -0.017 0.002 0.049 0.021 -0.002
-16.762 20.568 0.050 0.022 -0.002 -0.063 -0.027 0.003
-0.039 0.050 -10.246 0.013 -0.038 12.657 -0.017 0.051
-0.017 0.022 0.013 -10.247 0.062 -0.017 12.658 -0.083
0.002 -0.002 -0.038 0.062 -10.347 0.051 -0.083 12.792
0.049 -0.063 12.657 -0.017 0.051 -15.553 0.023 -0.068
0.021 -0.027 -0.017 12.658 -0.083 0.023 -15.555 0.112
-0.002 0.003 0.051 -0.083 12.792 -0.068 0.112 -15.735
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.138 0.056 -0.004 0.056 0.023 -0.002
0.575 0.139 0.127 0.055 -0.007 0.025 0.011 -0.001
0.138 0.127 2.259 -0.027 0.076 0.277 -0.018 0.052
0.056 0.055 -0.027 2.287 -0.117 -0.018 0.283 -0.085
-0.004 -0.007 0.076 -0.117 2.474 0.052 -0.085 0.418
0.056 0.025 0.277 -0.018 0.052 0.038 -0.005 0.015
0.023 0.011 -0.018 0.283 -0.085 -0.005 0.041 -0.024
-0.002 -0.001 0.052 -0.085 0.418 0.015 -0.024 0.079
------------------------ 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 273.67824 1250.81591 -437.86652 -110.25873 -150.73343 -674.58300
Hartree 941.67818 1696.61511 416.13375 -75.97087 -94.50517 -439.02598
E(xc) -204.49464 -203.94743 -204.85244 -0.04888 -0.18849 -0.60388
Local -1792.08255 -3505.43149 -569.33929 184.47698 237.50037 1090.67404
n-local 14.74234 14.02675 15.33250 0.14037 0.31048 0.92561
augment 7.55168 6.98348 8.02023 0.05919 0.20448 0.70599
Kinetic 748.17117 730.81746 761.74153 1.35819 7.86383 21.98734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2225190 -2.5871472 -3.2971875 -0.2437477 0.4520735 0.0801118
in kB -5.1630468 -4.1450685 -5.2826791 -0.3905270 0.7243019 0.1283533
external PRESSURE = -4.8635982 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
-----------------------------------------------------------------------------------------------
-.433E+02 0.183E+03 0.499E+02 0.441E+02 -.199E+03 -.568E+02 -.990E+00 0.159E+02 0.703E+01 -.628E-03 -.110E-02 0.328E-03
-.168E+03 -.541E+02 0.966E+02 0.179E+03 0.574E+02 -.102E+03 -.109E+02 -.352E+01 0.491E+01 -.325E-03 0.393E-03 -.872E-04
0.943E+02 0.440E+02 -.187E+03 -.942E+02 -.475E+02 0.206E+03 -.198E+00 0.377E+01 -.189E+02 0.527E-03 0.472E-04 0.130E-02
0.127E+03 -.138E+03 0.744E+02 -.143E+03 0.143E+03 -.886E+02 0.166E+02 -.544E+01 0.142E+02 -.115E-02 -.137E-03 0.341E-03
0.104E+03 0.143E+03 -.266E+02 -.107E+03 -.145E+03 0.270E+02 0.269E+01 0.227E+01 -.613E+00 -.257E-03 0.189E-02 0.147E-02
-.166E+03 0.794E+02 0.429E+02 0.169E+03 -.813E+02 -.430E+02 -.319E+01 0.199E+01 0.460E-01 0.205E-03 -.170E-02 0.279E-03
0.104E+03 -.999E+02 -.127E+03 -.105E+03 0.102E+03 0.128E+03 0.139E+01 -.206E+01 -.192E+01 0.364E-03 -.217E-02 0.438E-03
-.602E+02 -.154E+03 0.856E+02 0.613E+02 0.157E+03 -.866E+02 -.135E+01 -.309E+01 0.111E+01 -.105E-02 0.172E-02 0.248E-05
0.719E+01 0.377E+02 -.364E+02 -.707E+01 -.399E+02 0.387E+02 -.105E+00 0.230E+01 -.225E+01 -.189E-04 -.116E-03 0.195E-03
0.429E+02 0.201E+02 0.274E+02 -.452E+02 -.205E+02 -.295E+02 0.228E+01 0.479E+00 0.210E+01 -.158E-03 0.264E-04 -.583E-04
-.280E+02 0.236E+02 0.419E+02 0.290E+02 -.248E+02 -.446E+02 -.105E+01 0.125E+01 0.274E+01 0.176E-03 -.282E-03 -.371E-03
-.447E+02 0.115E+02 -.276E+02 0.469E+02 -.117E+02 0.299E+02 -.219E+01 0.267E+00 -.228E+01 0.254E-03 -.932E-04 0.313E-03
0.502E+02 -.163E+02 -.117E+02 -.534E+02 0.169E+02 0.117E+02 0.317E+01 -.559E+00 0.585E-03 -.116E-03 -.728E-04 0.117E-03
-.984E+01 -.277E+02 -.466E+02 0.113E+02 0.291E+02 0.489E+02 -.153E+01 -.142E+01 -.234E+01 0.771E-04 0.615E-04 0.178E-03
0.380E+00 -.632E+01 0.183E+02 0.143E+01 0.930E+01 -.217E+02 -.185E+01 -.311E+01 0.344E+01 0.207E-03 0.553E-04 -.789E-04
0.184E+01 -.246E+02 0.492E+02 -.244E+01 0.256E+02 -.524E+02 0.563E+00 -.959E+00 0.304E+01 -.441E-04 0.246E-03 -.293E-03
-.314E+02 -.397E+02 -.137E+02 0.331E+02 0.419E+02 0.154E+02 -.169E+01 -.219E+01 -.161E+01 -.249E-04 0.365E-03 0.109E-03
0.166E+02 0.917E+01 -.151E+02 -.184E+02 -.123E+02 0.184E+02 0.186E+01 0.314E+01 -.343E+01 0.645E-04 -.164E-03 0.218E-03
-----------------------------------------------------------------------------------------------
-.354E+01 -.909E+01 -.534E+01 0.497E-13 0.178E-13 -.888E-13 0.352E+01 0.907E+01 0.531E+01 -.190E-02 -.104E-02 0.440E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.79323 2.11940 5.01608 -0.273527 -0.039426 0.113138
5.81998 4.53189 4.30081 0.122930 -0.223825 -0.018560
3.14106 3.53252 6.63984 -0.023285 0.276023 0.063716
3.49792 5.68394 5.02571 0.080774 0.050500 0.059457
3.37064 2.11313 5.85539 0.151414 -0.127662 -0.168821
6.13217 2.93781 4.54947 0.117855 0.102851 -0.065754
2.90113 5.15411 6.47103 0.098747 -0.076532 -0.067200
4.96679 5.92488 4.30372 -0.195961 -0.042063 0.107452
3.41957 1.05370 6.89403 0.019987 0.031130 -0.018209
2.28072 1.88742 4.85992 0.025614 -0.000283 0.081236
6.62028 2.35185 3.27237 -0.050488 0.001892 0.009417
7.15860 2.81797 5.61930 0.027001 0.045529 0.023124
1.44061 5.41885 6.47538 -0.005813 0.059288 0.020414
3.62850 5.83528 7.58605 -0.099334 -0.051862 -0.053138
3.37691 9.26748 4.97753 -0.040352 -0.127306 0.036438
4.71021 6.36072 2.91311 -0.032984 0.001240 -0.095133
5.74462 6.93935 5.05613 0.034628 0.064160 0.075900
3.09791 8.79488 5.49473 0.042794 0.056343 -0.103479
-----------------------------------------------------------------------------------
total drift: -0.018075 -0.027754 -0.027781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3169957841 eV
energy without entropy= -91.3304394709 energy(sigma->0) = -91.32147701
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.232 2.985 0.004 4.221
3 1.236 2.974 0.005 4.216
4 1.239 2.962 0.005 4.206
5 0.673 0.952 0.305 1.931
6 0.670 0.954 0.310 1.935
7 0.673 0.953 0.300 1.926
8 0.673 0.958 0.307 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
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): 149.469
User time (sec): 148.758
System time (sec): 0.712
Elapsed time (sec): 149.663
Maximum memory used (kb): 885108.
Average memory used (kb): N/A
Minor page faults: 122606
Major page faults: 0
Voluntary context switches: 2144