iterations/neb0_image02_iter192_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 05:26:58
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 0.463 0.255 0.491- 6 1.64 5 1.64
2 0.529 0.487 0.369- 6 1.64 8 1.65
3 0.318 0.361 0.693- 5 1.64 7 1.64
4 0.266 0.613 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.345 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.250 0.507 0.727- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.553 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.339 0.111 0.656- 5 1.48
10 0.209 0.241 0.493- 5 1.49
11 0.645 0.267 0.319- 6 1.48
12 0.684 0.374 0.538- 6 1.49
13 0.103 0.491 0.743- 7 1.48
14 0.317 0.556 0.851- 7 1.49
15 0.427 0.715 0.317- 8 1.49
16 0.662 0.681 0.264- 8 1.49
17 0.591 0.703 0.496- 8 1.50
18 0.340 0.676 0.598- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463154560 0.255338450 0.490830280
0.528979040 0.487254610 0.369236780
0.317640560 0.360669760 0.693259980
0.266452270 0.613341700 0.602068940
0.328262260 0.239760090 0.582739880
0.585393680 0.345225670 0.429722650
0.249996290 0.506681630 0.727145380
0.553328800 0.649965650 0.361048770
0.338867710 0.110958790 0.655822970
0.209327920 0.241463700 0.493323580
0.645411110 0.266847400 0.318874010
0.683992200 0.374105980 0.537880340
0.103334340 0.490817280 0.742609050
0.316673730 0.555525340 0.850988670
0.426613270 0.715069580 0.317404720
0.661712520 0.681142710 0.263530990
0.590685860 0.702559190 0.496138310
0.340260010 0.675790410 0.598432860
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)
0.46315456 0.25533845 0.49083028
0.52897904 0.48725461 0.36923678
0.31764056 0.36066976 0.69325998
0.26645227 0.61334170 0.60206894
0.32826226 0.23976009 0.58273988
0.58539368 0.34522567 0.42972265
0.24999629 0.50668163 0.72714538
0.55332880 0.64996565 0.36104877
0.33886771 0.11095879 0.65582297
0.20932792 0.24146370 0.49332358
0.64541111 0.26684740 0.31887401
0.68399220 0.37410598 0.53788034
0.10333434 0.49081728 0.74260905
0.31667373 0.55552534 0.85098867
0.42661327 0.71506958 0.31740472
0.66171252 0.68114271 0.26353099
0.59068586 0.70255919 0.49613831
0.34026001 0.67579041 0.59843286
position of ions in cartesian coordinates (Angst):
4.63154560 2.55338450 4.90830280
5.28979040 4.87254610 3.69236780
3.17640560 3.60669760 6.93259980
2.66452270 6.13341700 6.02068940
3.28262260 2.39760090 5.82739880
5.85393680 3.45225670 4.29722650
2.49996290 5.06681630 7.27145380
5.53328800 6.49965650 3.61048770
3.38867710 1.10958790 6.55822970
2.09327920 2.41463700 4.93323580
6.45411110 2.66847400 3.18874010
6.83992200 3.74105980 5.37880340
1.03334340 4.90817280 7.42609050
3.16673730 5.55525340 8.50988670
4.26613270 7.15069580 3.17404720
6.61712520 6.81142710 2.63530990
5.90685860 7.02559190 4.96138310
3.40260010 6.75790410 5.98432860
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4070 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3670014E+03 (-0.1429779E+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 = 858.62026382
-Hartree energ DENC = -2652.76958068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84753254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00389346
eigenvalues EBANDS = -271.42548177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.00144536 eV
energy without entropy = 366.99755190 energy(sigma->0) = 367.00014754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3648648E+03 (-0.3527907E+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 = 858.62026382
-Hartree energ DENC = -2652.76958068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84753254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00189151
eigenvalues EBANDS = -636.28832569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.13659950 eV
energy without entropy = 2.13470799 energy(sigma->0) = 2.13596899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9769108E+02 (-0.9735686E+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 = 858.62026382
-Hartree energ DENC = -2652.76958068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84753254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02037101
eigenvalues EBANDS = -733.99788746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55448278 eV
energy without entropy = -95.57485379 energy(sigma->0) = -95.56127312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4691591E+01 (-0.4680629E+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 = 858.62026382
-Hartree energ DENC = -2652.76958068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84753254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02741674
eigenvalues EBANDS = -738.69652383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24607341 eV
energy without entropy = -100.27349016 energy(sigma->0) = -100.25521233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9268133E-01 (-0.9264537E-01)
number of electron 50.0000012 magnetization
augmentation part 2.6727362 magnetization
Broyden mixing:
rms(total) = 0.22243E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2652.76958068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84753254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02704053
eigenvalues EBANDS = -738.78882895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33875475 eV
energy without entropy = -100.36579527 energy(sigma->0) = -100.34776825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8659426E+01 (-0.3092634E+01)
number of electron 50.0000010 magnetization
augmentation part 2.1109339 magnetization
Broyden mixing:
rms(total) = 0.11724E+01 rms(broyden)= 0.11720E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2755.98865319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62462988
PAW double counting = 3107.75722975 -3046.17560631
entropy T*S EENTRO = 0.02359947
eigenvalues EBANDS = -632.17594309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67932847 eV
energy without entropy = -91.70292794 energy(sigma->0) = -91.68719496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8200486E+00 (-0.1844129E+00)
number of electron 50.0000009 magnetization
augmentation part 2.0221910 magnetization
Broyden mixing:
rms(total) = 0.48431E+00 rms(broyden)= 0.48424E+00
rms(prec ) = 0.59069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
1.1461 1.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2782.42367946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72963723
PAW double counting = 4744.31563071 -4682.84788053
entropy T*S EENTRO = 0.02228069
eigenvalues EBANDS = -606.91068354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85927989 eV
energy without entropy = -90.88156058 energy(sigma->0) = -90.86670679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811353E+00 (-0.5529619E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0459240 magnetization
Broyden mixing:
rms(total) = 0.16957E+00 rms(broyden)= 0.16956E+00
rms(prec ) = 0.23059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2023 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2797.20041164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95468967
PAW double counting = 5451.42046220 -5389.95305481
entropy T*S EENTRO = 0.02148127
eigenvalues EBANDS = -592.97672626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47814455 eV
energy without entropy = -90.49962582 energy(sigma->0) = -90.48530497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8660947E-01 (-0.1371410E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0493933 magnetization
Broyden mixing:
rms(total) = 0.42956E-01 rms(broyden)= 0.42933E-01
rms(prec ) = 0.85386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.3926 1.1072 1.1072 1.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2813.27227321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99443395
PAW double counting = 5764.88024295 -5703.46900343
entropy T*S EENTRO = 0.02113849
eigenvalues EBANDS = -577.80148886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39153508 eV
energy without entropy = -90.41267357 energy(sigma->0) = -90.39858124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5355320E-02 (-0.4979775E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0383799 magnetization
Broyden mixing:
rms(total) = 0.33137E-01 rms(broyden)= 0.33123E-01
rms(prec ) = 0.55124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
2.2514 2.2514 0.9222 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2822.16181488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37187644
PAW double counting = 5803.29495972 -5741.89894755
entropy T*S EENTRO = 0.02079916
eigenvalues EBANDS = -569.26846768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38617976 eV
energy without entropy = -90.40697892 energy(sigma->0) = -90.39311281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3592473E-02 (-0.7875926E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0414365 magnetization
Broyden mixing:
rms(total) = 0.12424E-01 rms(broyden)= 0.12422E-01
rms(prec ) = 0.31742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
2.6615 2.0090 1.0622 1.1109 1.2121 1.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2822.69374421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29734008
PAW double counting = 5746.94629140 -5685.51518847
entropy T*S EENTRO = 0.02079082
eigenvalues EBANDS = -568.70067687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38977223 eV
energy without entropy = -90.41056305 energy(sigma->0) = -90.39670250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3046515E-02 (-0.7045953E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0453075 magnetization
Broyden mixing:
rms(total) = 0.13593E-01 rms(broyden)= 0.13584E-01
rms(prec ) = 0.24074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.6359 2.6359 0.9693 1.1419 1.1419 1.0416 1.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2825.21705831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37465270
PAW double counting = 5748.29460881 -5686.85181952
entropy T*S EENTRO = 0.02056174
eigenvalues EBANDS = -566.26917919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39281875 eV
energy without entropy = -90.41338049 energy(sigma->0) = -90.39967266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2567036E-02 (-0.1917545E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0433897 magnetization
Broyden mixing:
rms(total) = 0.82389E-02 rms(broyden)= 0.82368E-02
rms(prec ) = 0.15353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
3.3623 2.5166 2.0514 0.9303 1.0841 1.0841 1.0611 1.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2826.21319894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36927486
PAW double counting = 5731.24771262 -5669.80263937
entropy T*S EENTRO = 0.02053360
eigenvalues EBANDS = -565.27248359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39538578 eV
energy without entropy = -90.41591939 energy(sigma->0) = -90.40223032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3219175E-02 (-0.1416791E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0420008 magnetization
Broyden mixing:
rms(total) = 0.70482E-02 rms(broyden)= 0.70457E-02
rms(prec ) = 0.10371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
4.2505 2.4349 2.4349 1.1549 1.1549 1.0535 0.8840 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2827.75797075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41159945
PAW double counting = 5742.77291242 -5681.32811679
entropy T*S EENTRO = 0.02041641
eigenvalues EBANDS = -563.77286072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39860496 eV
energy without entropy = -90.41902137 energy(sigma->0) = -90.40541043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1881482E-02 (-0.3263663E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0412133 magnetization
Broyden mixing:
rms(total) = 0.52324E-02 rms(broyden)= 0.52316E-02
rms(prec ) = 0.75308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
5.1656 2.6789 2.3780 1.4535 1.0557 1.0557 1.0800 1.0800 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2828.24338449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42330034
PAW double counting = 5744.88699608 -5683.44422045
entropy T*S EENTRO = 0.02036886
eigenvalues EBANDS = -563.29896181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40048644 eV
energy without entropy = -90.42085530 energy(sigma->0) = -90.40727606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1507233E-02 (-0.1047061E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0435657 magnetization
Broyden mixing:
rms(total) = 0.40733E-02 rms(broyden)= 0.40677E-02
rms(prec ) = 0.55626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8331
5.8604 2.7810 2.5917 1.7570 1.0209 1.0209 1.1329 1.1329 1.0054 0.9826
0.8789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2828.09822931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40316895
PAW double counting = 5737.44642694 -5675.99869624
entropy T*S EENTRO = 0.02038045
eigenvalues EBANDS = -563.43045948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40199367 eV
energy without entropy = -90.42237412 energy(sigma->0) = -90.40878716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.6877769E-03 (-0.1641469E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0431881 magnetization
Broyden mixing:
rms(total) = 0.24884E-02 rms(broyden)= 0.24881E-02
rms(prec ) = 0.31245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
6.1759 2.9056 2.2299 2.2299 1.0419 1.0419 1.1704 1.1704 1.0437 1.0437
0.9344 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2828.19653170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40546887
PAW double counting = 5740.29682645 -5678.85077761
entropy T*S EENTRO = 0.02039425
eigenvalues EBANDS = -563.33347672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40268145 eV
energy without entropy = -90.42307569 energy(sigma->0) = -90.40947953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3070104E-03 (-0.7520286E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0430511 magnetization
Broyden mixing:
rms(total) = 0.97083E-03 rms(broyden)= 0.96989E-03
rms(prec ) = 0.13671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
7.0134 3.5122 2.5525 2.2796 1.5282 1.0534 1.0534 1.1604 1.1604 1.0484
1.0484 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2828.13814741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40140309
PAW double counting = 5740.75636256 -5679.30984178
entropy T*S EENTRO = 0.02036884
eigenvalues EBANDS = -563.38854878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40298846 eV
energy without entropy = -90.42335730 energy(sigma->0) = -90.40977807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.1797134E-03 (-0.3869787E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0426510 magnetization
Broyden mixing:
rms(total) = 0.61746E-03 rms(broyden)= 0.61633E-03
rms(prec ) = 0.82198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9195
7.3110 3.9547 2.6159 2.1828 1.5640 1.0597 1.0597 1.1341 1.1341 1.1114
1.1114 0.9627 0.8779 0.7941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2828.18427745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40424818
PAW double counting = 5743.27749488 -5681.83167783
entropy T*S EENTRO = 0.02035997
eigenvalues EBANDS = -563.34473095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40316817 eV
energy without entropy = -90.42352815 energy(sigma->0) = -90.40995483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3061044E-04 (-0.4108228E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0426507 magnetization
Broyden mixing:
rms(total) = 0.56236E-03 rms(broyden)= 0.56230E-03
rms(prec ) = 0.72304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9493
7.4683 4.0741 2.4653 2.2238 2.2238 1.0671 1.0671 1.1960 1.1960 1.3441
1.1585 1.1585 0.9025 0.8471 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2828.17690783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40386922
PAW double counting = 5742.84850739 -5681.40259704
entropy T*S EENTRO = 0.02037269
eigenvalues EBANDS = -563.35185823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40319878 eV
energy without entropy = -90.42357147 energy(sigma->0) = -90.40998968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5745653E-04 (-0.1153641E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0426918 magnetization
Broyden mixing:
rms(total) = 0.35208E-03 rms(broyden)= 0.35187E-03
rms(prec ) = 0.45081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9677
7.7390 4.4761 2.7823 2.7823 2.0841 1.5936 1.0657 1.0657 1.0461 1.0461
1.1085 1.1085 0.9180 0.9180 0.9056 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2828.16025940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40339282
PAW double counting = 5741.66902927 -5680.22296406
entropy T*S EENTRO = 0.02038517
eigenvalues EBANDS = -563.36825506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40325624 eV
energy without entropy = -90.42364141 energy(sigma->0) = -90.41005130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6178253E-05 (-0.4294577E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0426918 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.62026382
-Hartree energ DENC = -2828.15401192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40306624
PAW double counting = 5741.62796196 -5680.18176617
entropy T*S EENTRO = 0.02037270
eigenvalues EBANDS = -563.37430025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40326242 eV
energy without entropy = -90.42363512 energy(sigma->0) = -90.41005332
--------------------------------------------------------------------------------------------------------
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 -79.7034 2 -79.6870 3 -79.6339 4 -79.6371 5 -93.0994
6 -93.1097 7 -92.9536 8 -92.8343 9 -39.6698 10 -39.6400
11 -39.6306 12 -39.6436 13 -39.5416 14 -39.6288 15 -39.7749
16 -39.7927 17 -39.8500 18 -44.0143
E-fermi : -5.7985 XC(G=0): -2.6664 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2131 2.00000
2 -24.0094 2.00000
3 -23.6709 2.00000
4 -23.3523 2.00000
5 -14.0954 2.00000
6 -13.3728 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.037 -0.015 0.006 0.046 0.019 -0.007
-16.766 20.573 0.047 0.019 -0.007 -0.059 -0.024 0.009
-0.037 0.047 -10.252 0.024 -0.045 12.664 -0.032 0.060
-0.015 0.019 0.024 -10.263 0.068 -0.032 12.678 -0.091
0.006 -0.007 -0.045 0.068 -10.336 0.060 -0.091 12.776
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0.019 -0.024 -0.032 12.678 -0.091 0.043 -15.582 0.122
-0.007 0.009 0.060 -0.091 12.776 -0.081 0.122 -15.714
total augmentation occupancy for first ion, spin component: 1
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0.127 0.118 2.279 -0.047 0.091 0.284 -0.032 0.061
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-0.008 -0.003 0.061 -0.094 0.398 0.018 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -27.39714 911.62759 -25.61229 -5.13327 -150.60392 -599.75557
Hartree 725.61718 1343.02989 759.51949 -38.25969 -88.59914 -430.54289
E(xc) -204.25424 -203.52658 -204.41396 0.18534 -0.15403 -0.30211
Local -1278.34535 -2807.12790 -1327.15816 56.25330 232.33020 1017.45291
n-local 16.75805 16.70324 16.18432 0.19909 -0.34125 -0.30302
augment 7.25793 6.38754 8.10553 -0.78793 0.34914 0.46363
Kinetic 750.03683 722.59072 762.85212 -12.41170 7.11133 12.80150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7936858 -2.7824510 -2.9898999 0.0451344 0.0923293 -0.1855520
in kB -4.4759800 -4.4579799 -4.7903498 0.0723133 0.1479279 -0.2972873
external PRESSURE = -4.5747699 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.166E+03 0.505E+02 0.448E+02 -.181E+03 -.565E+02 -.233E+01 0.150E+02 0.603E+01 0.997E-04 0.399E-04 0.530E-03
-.145E+02 -.403E+02 0.127E+03 -.144E+01 0.357E+02 -.138E+03 0.160E+02 0.451E+01 0.104E+02 0.116E-02 0.569E-03 0.401E-03
0.167E+02 0.668E+02 -.160E+03 -.561E+01 -.713E+02 0.175E+03 -.110E+02 0.445E+01 -.153E+02 0.254E-03 -.659E-03 0.493E-03
0.105E+03 -.143E+03 0.521E+02 -.133E+03 0.138E+03 -.751E+02 0.287E+02 0.497E+01 0.230E+02 -.787E-03 0.686E-03 -.346E-03
0.985E+02 0.143E+03 -.230E+01 -.101E+03 -.145E+03 0.201E+01 0.276E+01 0.245E+01 0.283E+00 -.944E-03 0.138E-04 0.124E-02
-.158E+03 0.599E+02 0.319E+02 0.162E+03 -.608E+02 -.319E+02 -.383E+01 0.896E+00 -.110E-01 0.132E-02 -.300E-03 0.153E-03
0.866E+02 -.483E+02 -.142E+03 -.884E+02 0.500E+02 0.144E+03 0.177E+01 -.161E+01 -.239E+01 0.979E-04 0.141E-03 -.584E-03
-.464E+02 -.142E+03 0.470E+02 0.468E+02 0.146E+03 -.472E+02 -.453E+00 -.314E+01 0.183E+00 0.964E-04 0.111E-02 0.383E-04
0.506E+01 0.450E+02 -.231E+02 -.482E+01 -.478E+02 0.247E+02 -.226E+00 0.277E+01 -.157E+01 -.800E-04 -.101E-03 0.112E-03
0.441E+02 0.165E+02 0.266E+02 -.467E+02 -.164E+02 -.286E+02 0.252E+01 -.311E-01 0.191E+01 -.109E-03 -.476E-04 0.930E-04
-.301E+02 0.279E+02 0.355E+02 0.314E+02 -.296E+02 -.379E+02 -.129E+01 0.170E+01 0.240E+01 0.919E-04 -.893E-04 -.368E-04
-.442E+02 -.195E+00 -.272E+02 0.462E+02 0.789E+00 0.295E+02 -.207E+01 -.590E+00 -.228E+01 0.930E-04 -.180E-04 0.684E-04
0.489E+02 -.508E+00 -.181E+02 -.522E+02 0.135E+00 0.185E+02 0.318E+01 0.316E+00 -.324E+00 -.768E-04 0.387E-05 0.124E-05
-.940E+01 -.189E+02 -.453E+02 0.108E+02 0.199E+02 0.479E+02 -.140E+01 -.101E+01 -.264E+01 0.141E-04 0.555E-04 0.546E-04
0.240E+02 -.290E+02 0.222E+02 -.266E+02 0.304E+02 -.231E+02 0.267E+01 -.136E+01 0.929E+00 0.364E-04 0.743E-04 0.314E-04
-.304E+02 -.195E+02 0.283E+02 0.326E+02 0.202E+02 -.303E+02 -.226E+01 -.654E+00 0.205E+01 -.173E-04 0.803E-04 -.131E-04
-.211E+02 -.285E+02 -.250E+02 0.219E+02 0.296E+02 0.277E+02 -.800E+00 -.108E+01 -.273E+01 -.360E-04 0.686E-04 0.200E-04
-.578E+02 -.770E+02 0.705E+00 0.642E+02 0.825E+02 -.117E+01 -.628E+01 -.553E+01 0.522E+00 -.541E-03 -.321E-03 0.355E-04
-----------------------------------------------------------------------------------------------
-.256E+02 -.220E+02 -.205E+02 0.000E+00 -.853E-13 0.704E-13 0.256E+02 0.220E+02 0.205E+02 0.681E-03 0.131E-02 0.230E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63155 2.55338 4.90830 -0.046180 -0.007904 0.000264
5.28979 4.87255 3.69237 0.034522 -0.060719 0.004520
3.17641 3.60670 6.93260 0.046716 -0.075752 -0.025132
2.66452 6.13342 6.02069 -0.081969 0.035824 -0.025577
3.28262 2.39760 5.82740 0.022020 0.017289 -0.005015
5.85394 3.45226 4.29723 0.021928 0.026680 -0.038025
2.49996 5.06682 7.27145 -0.059620 0.083871 0.000168
5.53329 6.49966 3.61049 -0.067702 -0.008887 -0.019670
3.38868 1.10959 6.55823 0.013273 -0.018746 0.034298
2.09328 2.41464 4.93324 -0.028880 0.013677 -0.026710
6.45411 2.66847 3.18874 0.023451 -0.006044 -0.010715
6.83992 3.74106 5.37880 0.001555 0.003592 0.000532
1.03334 4.90817 7.42609 -0.031867 -0.057097 0.036613
3.16674 5.55525 8.50989 0.002285 0.035552 -0.014656
4.26613 7.15070 3.17405 -0.003817 -0.016003 -0.003331
6.61713 6.81143 2.63531 0.025724 0.019449 0.018961
5.90686 7.02559 4.96138 0.011028 0.017738 0.013670
3.40260 6.75790 5.98433 0.117533 -0.002519 0.059803
-----------------------------------------------------------------------------------
total drift: 0.016416 -0.007554 0.007874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4032624187 eV
energy without entropy= -90.4236351190 energy(sigma->0) = -90.41005332
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.220
2 1.235 2.972 0.005 4.212
3 1.237 2.973 0.005 4.215
4 1.243 2.951 0.010 4.204
5 0.671 0.959 0.309 1.938
6 0.670 0.959 0.310 1.939
7 0.675 0.963 0.301 1.939
8 0.687 0.980 0.204 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.673
User time (sec): 159.877
System time (sec): 0.796
Elapsed time (sec): 160.806
Maximum memory used (kb): 891532.
Average memory used (kb): N/A
Minor page faults: 168959
Major page faults: 0
Voluntary context switches: 2561