./iterations/neb0_image03_iter249_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 08:07:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.456 0.268 0.489- 6 1.64 5 1.64
2 0.536 0.494 0.369- 6 1.64 8 1.65
3 0.304 0.354 0.696- 5 1.64 7 1.64
4 0.309 0.620 0.633- 18 0.97 7 1.65
5 0.324 0.240 0.580- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.350 0.430- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.254 0.505 0.738- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.565 0.657 0.363- 16 1.49 17 1.50 15 1.50 2 1.65
9 0.341 0.110 0.649- 5 1.48
10 0.206 0.239 0.489- 5 1.49
11 0.644 0.269 0.319- 6 1.49
12 0.683 0.375 0.540- 6 1.50
13 0.105 0.506 0.743- 7 1.49
14 0.317 0.539 0.868- 7 1.48
15 0.434 0.723 0.332- 8 1.50
16 0.664 0.687 0.255- 8 1.49
17 0.621 0.707 0.492- 8 1.50
18 0.263 0.631 0.548- 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)
0.456342920 0.267505440 0.488566820
0.536113850 0.493836240 0.368500750
0.303594620 0.353802900 0.696256780
0.308576680 0.620447660 0.632699850
0.323709930 0.239747210 0.580303890
0.584682680 0.349925740 0.429642070
0.254182030 0.504928450 0.737973440
0.564973530 0.656637920 0.362629380
0.341304260 0.109861640 0.649060370
0.205973880 0.239183410 0.489061270
0.643943040 0.269248280 0.319079970
0.682966010 0.375119530 0.539957910
0.105326560 0.505518990 0.742959600
0.316996200 0.538736020 0.867826700
0.433678890 0.722802990 0.332211770
0.663580350 0.686676450 0.254556420
0.621306910 0.707060240 0.491799580
0.262833840 0.631478960 0.547971040
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)
0.45634292 0.26750544 0.48856682
0.53611385 0.49383624 0.36850075
0.30359462 0.35380290 0.69625678
0.30857668 0.62044766 0.63269985
0.32370993 0.23974721 0.58030389
0.58468268 0.34992574 0.42964207
0.25418203 0.50492845 0.73797344
0.56497353 0.65663792 0.36262938
0.34130426 0.10986164 0.64906037
0.20597388 0.23918341 0.48906127
0.64394304 0.26924828 0.31907997
0.68296601 0.37511953 0.53995791
0.10532656 0.50551899 0.74295960
0.31699620 0.53873602 0.86782670
0.43367889 0.72280299 0.33221177
0.66358035 0.68667645 0.25455642
0.62130691 0.70706024 0.49179958
0.26283384 0.63147896 0.54797104
position of ions in cartesian coordinates (Angst):
4.56342920 2.67505440 4.88566820
5.36113850 4.93836240 3.68500750
3.03594620 3.53802900 6.96256780
3.08576680 6.20447660 6.32699850
3.23709930 2.39747210 5.80303890
5.84682680 3.49925740 4.29642070
2.54182030 5.04928450 7.37973440
5.64973530 6.56637920 3.62629380
3.41304260 1.09861640 6.49060370
2.05973880 2.39183410 4.89061270
6.43943040 2.69248280 3.19079970
6.82966010 3.75119530 5.39957910
1.05326560 5.05518990 7.42959600
3.16996200 5.38736020 8.67826700
4.33678890 7.22802990 3.32211770
6.63580350 6.86676450 2.54556420
6.21306910 7.07060240 4.91799580
2.62833840 6.31478960 5.47971040
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4065 (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) : 0.3632935E+03 (-0.1432412E+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 = 844.74453911
-Hartree energ DENC = -2639.28234032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78362199
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01127562
eigenvalues EBANDS = -274.68843457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.29347982 eV
energy without entropy = 363.28220420 energy(sigma->0) = 363.28972128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3623559E+03 (-0.3520906E+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 = 844.74453911
-Hartree energ DENC = -2639.28234032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78362199
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00270663
eigenvalues EBANDS = -637.03578797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.93755743 eV
energy without entropy = 0.93485079 energy(sigma->0) = 0.93665522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9698794E+02 (-0.9667917E+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 = 844.74453911
-Hartree energ DENC = -2639.28234032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78362199
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02286548
eigenvalues EBANDS = -734.04388504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05038079 eV
energy without entropy = -96.07324628 energy(sigma->0) = -96.05800262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4252717E+01 (-0.4242381E+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 = 844.74453911
-Hartree energ DENC = -2639.28234032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78362199
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02716467
eigenvalues EBANDS = -738.30090140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30309797 eV
energy without entropy = -100.33026264 energy(sigma->0) = -100.31215286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8251904E-01 (-0.8249190E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6763615 magnetization
Broyden mixing:
rms(total) = 0.22255E+01 rms(broyden)= 0.22244E+01
rms(prec ) = 0.27376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2639.28234032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78362199
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02688319
eigenvalues EBANDS = -738.38313896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38561701 eV
energy without entropy = -100.41250020 energy(sigma->0) = -100.39457807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8666502E+01 (-0.3132957E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1119093 magnetization
Broyden mixing:
rms(total) = 0.11706E+01 rms(broyden)= 0.11703E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2742.89636051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56171142
PAW double counting = 3107.85043488 -3046.27040858
entropy T*S EENTRO = 0.02578653
eigenvalues EBANDS = -631.36996916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71911510 eV
energy without entropy = -91.74490164 energy(sigma->0) = -91.72771062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8373359E+00 (-0.1791903E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0261982 magnetization
Broyden mixing:
rms(total) = 0.48405E+00 rms(broyden)= 0.48398E+00
rms(prec ) = 0.59181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1313 1.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2769.23721104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65641193
PAW double counting = 4731.64846465 -4670.17730356
entropy T*S EENTRO = 0.02509155
eigenvalues EBANDS = -606.17692302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88177919 eV
energy without entropy = -90.90687074 energy(sigma->0) = -90.89014304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3911730E+00 (-0.5523494E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0476136 magnetization
Broyden mixing:
rms(total) = 0.16949E+00 rms(broyden)= 0.16947E+00
rms(prec ) = 0.23219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.1965 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2784.60664218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91420813
PAW double counting = 5449.29402530 -5387.82836808
entropy T*S EENTRO = 0.02456880
eigenvalues EBANDS = -591.66808846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49060619 eV
energy without entropy = -90.51517499 energy(sigma->0) = -90.49879579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9166079E-01 (-0.1327100E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0514851 magnetization
Broyden mixing:
rms(total) = 0.43437E-01 rms(broyden)= 0.43416E-01
rms(prec ) = 0.88233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.3853 1.1082 1.1082 1.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2800.70702933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94633165
PAW double counting = 5754.97538109 -5693.56302722
entropy T*S EENTRO = 0.02422585
eigenvalues EBANDS = -576.45451774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39894539 eV
energy without entropy = -90.42317124 energy(sigma->0) = -90.40702068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6472853E-02 (-0.4713598E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0410052 magnetization
Broyden mixing:
rms(total) = 0.33256E-01 rms(broyden)= 0.33241E-01
rms(prec ) = 0.57921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.1989 2.1989 0.9197 1.1266 1.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2809.19621461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30850641
PAW double counting = 5791.06779536 -5729.67023278
entropy T*S EENTRO = 0.02386662
eigenvalues EBANDS = -568.30588384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39247254 eV
energy without entropy = -90.41633916 energy(sigma->0) = -90.40042808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4596689E-02 (-0.8544446E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0451835 magnetization
Broyden mixing:
rms(total) = 0.11913E-01 rms(broyden)= 0.11905E-01
rms(prec ) = 0.33076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
2.6472 2.1489 1.0501 1.0501 1.1412 1.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2810.19804112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24685429
PAW double counting = 5733.97542622 -5672.54115287
entropy T*S EENTRO = 0.02394696
eigenvalues EBANDS = -567.28379301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39706923 eV
energy without entropy = -90.42101619 energy(sigma->0) = -90.40505155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2825930E-02 (-0.4597398E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0461183 magnetization
Broyden mixing:
rms(total) = 0.11353E-01 rms(broyden)= 0.11351E-01
rms(prec ) = 0.23092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
2.7700 2.7700 1.2037 1.2037 0.9781 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2813.04985094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34321481
PAW double counting = 5740.60675167 -5679.16625308
entropy T*S EENTRO = 0.02380675
eigenvalues EBANDS = -564.53725468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39989516 eV
energy without entropy = -90.42370191 energy(sigma->0) = -90.40783074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.4385551E-02 (-0.1656639E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0460818 magnetization
Broyden mixing:
rms(total) = 0.86989E-02 rms(broyden)= 0.86971E-02
rms(prec ) = 0.14612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6731
3.4994 2.3229 2.3229 0.9352 1.1042 1.1042 1.0480 1.0480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2814.33824596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33448103
PAW double counting = 5720.56144715 -5659.11152742
entropy T*S EENTRO = 0.02360281
eigenvalues EBANDS = -563.25372864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40428071 eV
energy without entropy = -90.42788352 energy(sigma->0) = -90.41214832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3019474E-02 (-0.1042635E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0443340 magnetization
Broyden mixing:
rms(total) = 0.50452E-02 rms(broyden)= 0.50435E-02
rms(prec ) = 0.82831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7972
4.7302 2.6218 2.3447 1.1539 1.1539 1.1876 0.9161 1.0332 1.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2815.64689224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38132326
PAW double counting = 5738.01815525 -5676.57065253
entropy T*S EENTRO = 0.02357458
eigenvalues EBANDS = -561.99249880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40730018 eV
energy without entropy = -90.43087476 energy(sigma->0) = -90.41515838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2312722E-02 (-0.3839260E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0441926 magnetization
Broyden mixing:
rms(total) = 0.25027E-02 rms(broyden)= 0.25015E-02
rms(prec ) = 0.44063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8883
5.7814 2.7488 2.2756 1.8331 1.0548 1.0548 1.1189 1.1189 0.9484 0.9484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2815.96310396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37748366
PAW double counting = 5732.30310050 -5670.85574312
entropy T*S EENTRO = 0.02357169
eigenvalues EBANDS = -561.67461199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40961291 eV
energy without entropy = -90.43318460 energy(sigma->0) = -90.41747014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1349632E-02 (-0.2396947E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0451364 magnetization
Broyden mixing:
rms(total) = 0.21441E-02 rms(broyden)= 0.21429E-02
rms(prec ) = 0.31856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8830
5.9628 2.8710 2.5652 1.7808 1.0635 1.0635 1.3202 1.1429 1.1429 0.9363
0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2815.87959658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36585298
PAW double counting = 5729.76296633 -5668.31385320
entropy T*S EENTRO = 0.02357006
eigenvalues EBANDS = -561.74959243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41096254 eV
energy without entropy = -90.43453259 energy(sigma->0) = -90.41881922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6682091E-03 (-0.9785673E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0449453 magnetization
Broyden mixing:
rms(total) = 0.10137E-02 rms(broyden)= 0.10131E-02
rms(prec ) = 0.14714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9156
6.2974 3.2590 2.5825 2.1062 1.7594 1.0691 1.0691 1.1142 1.1142 0.9272
0.9272 0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2815.93302384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36729654
PAW double counting = 5732.80820305 -5671.36004228
entropy T*S EENTRO = 0.02356157
eigenvalues EBANDS = -561.69731609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41163075 eV
energy without entropy = -90.43519232 energy(sigma->0) = -90.41948460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2245753E-03 (-0.4318422E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0447083 magnetization
Broyden mixing:
rms(total) = 0.10929E-02 rms(broyden)= 0.10923E-02
rms(prec ) = 0.14395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9383
6.9969 3.7531 2.5687 2.1749 1.5151 1.0553 1.0553 1.0984 1.0984 0.9411
0.9411 0.9996 0.9996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2815.91419403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36567890
PAW double counting = 5733.11950893 -5671.67161177
entropy T*S EENTRO = 0.02354298
eigenvalues EBANDS = -561.71447063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41185532 eV
energy without entropy = -90.43539830 energy(sigma->0) = -90.41970298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6299140E-04 (-0.9763355E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0447400 magnetization
Broyden mixing:
rms(total) = 0.47481E-03 rms(broyden)= 0.47459E-03
rms(prec ) = 0.68072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9270
7.1396 3.9730 2.5482 2.2832 1.5550 1.1082 1.1082 1.0689 1.0689 1.1513
1.1513 1.0280 0.8973 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2815.90206213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36479554
PAW double counting = 5732.44166988 -5670.99357095
entropy T*S EENTRO = 0.02353571
eigenvalues EBANDS = -561.72597668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41191831 eV
energy without entropy = -90.43545403 energy(sigma->0) = -90.41976355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.7244685E-04 (-0.1801871E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0448449 magnetization
Broyden mixing:
rms(total) = 0.45436E-03 rms(broyden)= 0.45369E-03
rms(prec ) = 0.60222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0058
7.5748 4.5210 2.8172 2.5091 1.8595 1.2209 1.2209 1.0809 1.0809 1.1229
1.1229 1.2161 0.9556 0.8692 0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2815.88635516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36402699
PAW double counting = 5731.95974961 -5670.51149253
entropy T*S EENTRO = 0.02354039
eigenvalues EBANDS = -561.74115035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41199076 eV
energy without entropy = -90.43553115 energy(sigma->0) = -90.41983756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3628352E-04 (-0.6272606E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0447905 magnetization
Broyden mixing:
rms(total) = 0.22974E-03 rms(broyden)= 0.22957E-03
rms(prec ) = 0.27121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
7.6877 4.6226 2.7634 2.4470 1.9518 1.6025 1.1633 1.1633 1.0648 1.0648
1.1182 1.1182 0.9614 0.9614 0.8743 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2815.88932714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36454240
PAW double counting = 5732.57793995 -5671.12996690
entropy T*S EENTRO = 0.02354333
eigenvalues EBANDS = -561.73844897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41202704 eV
energy without entropy = -90.43557037 energy(sigma->0) = -90.41987482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7491312E-05 (-0.2467447E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0447905 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.74453911
-Hartree energ DENC = -2815.89005033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36456218
PAW double counting = 5732.36471464 -5670.91671223
entropy T*S EENTRO = 0.02354286
eigenvalues EBANDS = -561.73778196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41203454 eV
energy without entropy = -90.43557740 energy(sigma->0) = -90.41988216
--------------------------------------------------------------------------------------------------------
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 -79.7120 2 -79.6217 3 -79.6170 4 -79.6409 5 -93.0943
6 -93.0946 7 -92.9424 8 -92.7463 9 -39.6579 10 -39.6538
11 -39.5974 12 -39.5896 13 -39.5488 14 -39.5951 15 -39.7046
16 -39.6435 17 -39.6256 18 -44.0055
E-fermi : -5.7777 XC(G=0): -2.6725 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.686 -16.770 -0.027 -0.016 0.002 0.034 0.020 -0.002
-16.770 20.578 0.035 0.020 -0.002 -0.044 -0.026 0.003
-0.027 0.035 -10.250 0.026 -0.049 12.661 -0.034 0.065
-0.016 0.020 0.026 -10.263 0.068 -0.034 12.679 -0.091
0.002 -0.002 -0.049 0.068 -10.340 0.065 -0.091 12.782
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0.020 -0.026 -0.034 12.679 -0.091 0.046 -15.583 0.122
-0.002 0.003 0.065 -0.091 12.782 -0.087 0.122 -15.721
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.094 0.055 -0.007 0.038 0.022 -0.003
0.584 0.140 0.087 0.052 -0.006 0.017 0.010 -0.001
0.094 0.087 2.279 -0.051 0.100 0.281 -0.034 0.067
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-0.003 -0.001 0.067 -0.094 0.403 0.019 -0.026 0.075
------------------------ 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 -83.19579 869.32190 58.61632 54.71886 -120.82720 -595.63082
Hartree 686.42864 1333.20826 796.24787 22.41186 -61.93304 -444.30335
E(xc) -204.29726 -203.60309 -204.13898 0.09501 -0.16180 -0.20845
Local -1191.43109 -2764.34402 -1430.40077 -73.82884 174.57864 1035.97068
n-local 16.03423 16.04896 16.90946 -0.01527 -0.26360 0.35660
augment 7.87529 7.05096 6.91735 -0.11437 0.40036 -0.15021
Kinetic 757.63281 732.06670 745.07436 -3.40667 7.91005 3.88697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4201283 -2.7172743 -3.2413278 -0.1394308 -0.2966041 -0.0785719
in kB -5.4796521 -4.3535552 -5.1931820 -0.2233929 -0.4752124 -0.1258862
external PRESSURE = -5.0087964 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.151E+03 0.560E+02 0.341E+02 -.162E+03 -.625E+02 -.644E+00 0.111E+02 0.657E+01 0.219E-03 -.337E-03 -.328E-03
-.174E+02 -.435E+02 0.127E+03 0.209E+01 0.404E+02 -.138E+03 0.153E+02 0.335E+01 0.111E+02 -.132E-03 -.839E-04 -.114E-03
0.455E+02 0.805E+02 -.150E+03 -.396E+02 -.874E+02 0.165E+03 -.585E+01 0.684E+01 -.151E+02 -.339E-03 -.263E-03 0.329E-03
-.175E+01 -.179E+03 -.207E+02 0.316E+02 0.198E+03 0.361E+02 -.297E+02 -.183E+02 -.153E+02 -.148E-03 0.544E-03 -.519E-05
0.941E+02 0.145E+03 0.488E+01 -.965E+02 -.148E+03 -.511E+01 0.244E+01 0.281E+01 0.247E+00 -.304E-03 0.100E-03 0.453E-03
-.156E+03 0.676E+02 0.291E+02 0.159E+03 -.681E+02 -.291E+02 -.364E+01 0.462E+00 0.101E+00 -.418E-04 0.643E-03 -.416E-03
0.949E+02 -.464E+02 -.136E+03 -.969E+02 0.481E+02 0.138E+03 0.197E+01 -.163E+01 -.198E+01 -.163E-03 -.541E-03 0.151E-03
-.477E+02 -.141E+03 0.431E+02 0.488E+02 0.144E+03 -.431E+02 -.117E+01 -.325E+01 0.295E-01 -.208E-03 -.644E-03 -.192E-04
0.287E+01 0.457E+02 -.212E+02 -.248E+01 -.487E+02 0.227E+02 -.390E+00 0.284E+01 -.151E+01 -.775E-04 -.118E-03 0.325E-04
0.436E+02 0.163E+02 0.275E+02 -.461E+02 -.163E+02 -.294E+02 0.248E+01 0.266E-01 0.194E+01 -.109E-03 -.383E-04 -.971E-05
-.294E+02 0.287E+02 0.348E+02 0.306E+02 -.304E+02 -.371E+02 -.125E+01 0.170E+01 0.236E+01 0.527E-04 -.628E-04 -.155E-04
-.436E+02 0.144E+01 -.277E+02 0.455E+02 -.982E+00 0.299E+02 -.202E+01 -.521E+00 -.228E+01 0.690E-04 -.375E-05 -.117E-04
0.491E+02 -.545E+01 -.145E+02 -.522E+02 0.546E+01 0.146E+02 0.314E+01 -.146E-01 -.121E+00 -.788E-04 -.997E-05 0.287E-04
-.819E+01 -.141E+02 -.469E+02 0.956E+01 0.148E+02 0.498E+02 -.138E+01 -.746E+00 -.283E+01 -.283E-04 0.314E-04 0.749E-04
0.244E+02 -.297E+02 0.189E+02 -.269E+02 0.310E+02 -.195E+02 0.265E+01 -.134E+01 0.633E+00 -.564E-04 0.631E-04 0.555E-05
-.283E+02 -.191E+02 0.300E+02 0.302E+02 0.197E+02 -.323E+02 -.205E+01 -.628E+00 0.223E+01 0.253E-04 0.457E-04 -.435E-04
-.243E+02 -.270E+02 -.240E+02 0.253E+02 0.280E+02 0.266E+02 -.115E+01 -.105E+01 -.267E+01 -.211E-04 0.473E-04 0.480E-05
0.528E+02 -.311E+02 0.794E+02 -.566E+02 0.322E+02 -.867E+02 0.376E+01 -.115E+01 0.734E+01 -.166E-03 0.935E-04 -.261E-03
-----------------------------------------------------------------------------------------------
0.176E+02 -.553E+00 0.922E+01 -.924E-13 -.213E-13 -.426E-13 -.176E+02 0.539E+00 -.922E+01 -.151E-02 -.533E-03 -.144E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56343 2.67505 4.88567 0.052250 -0.015673 -0.018992
5.36114 4.93836 3.68501 0.035774 0.164072 -0.040027
3.03595 3.53803 6.96257 0.041236 -0.053754 -0.036332
3.08577 6.20448 6.32700 0.062990 0.024100 -0.006740
3.23710 2.39747 5.80304 -0.003499 0.052620 0.014749
5.84683 3.49926 4.29642 0.127155 -0.022034 0.060730
2.54182 5.04928 7.37973 -0.002584 0.063304 -0.008634
5.64974 6.56638 3.62629 -0.124906 -0.010304 0.035760
3.41304 1.09862 6.49060 0.007888 -0.091256 0.026914
2.05974 2.39183 4.89061 -0.039726 0.000633 -0.008376
6.43943 2.69248 3.19080 -0.045235 0.020545 0.092317
6.82966 3.75120 5.39958 -0.065572 -0.060440 -0.074721
1.05327 5.05519 7.42960 -0.035124 -0.007174 0.008698
3.16996 5.38736 8.67827 -0.007797 -0.006942 0.016380
4.33679 7.22803 3.32212 0.170608 -0.019034 0.049208
6.63580 6.86676 2.54556 -0.052665 -0.008070 -0.038608
6.21307 7.07060 4.91800 -0.078945 -0.048123 -0.042366
2.62834 6.31479 5.47971 -0.041848 0.017531 -0.029960
-----------------------------------------------------------------------------------
total drift: -0.009411 -0.014826 0.004493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4120345362 eV
energy without entropy= -90.4355773983 energy(sigma->0) = -90.41988216
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.236 2.977 0.005 4.217
4 1.245 2.946 0.011 4.201
5 0.670 0.960 0.313 1.942
6 0.669 0.957 0.312 1.937
7 0.675 0.963 0.301 1.938
8 0.686 0.971 0.199 1.857
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 156.678
User time (sec): 155.843
System time (sec): 0.836
Elapsed time (sec): 156.806
Maximum memory used (kb): 890484.
Average memory used (kb): N/A
Minor page faults: 170356
Major page faults: 0
Voluntary context switches: 2269