iterations/neb0_image08_iter78_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 00:06:56
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 0.472 0.218 0.489- 5 1.64 6 1.65
2 0.557 0.459 0.401- 6 1.64 8 1.64
3 0.330 0.354 0.676- 7 1.64 5 1.65
4 0.368 0.585 0.543- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.602 0.308 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.101 0.664- 5 1.48
10 0.218 0.226 0.485- 5 1.49
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.315 0.559- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.572 0.800- 7 1.49
15 0.333 0.840 0.416- 18 0.75
16 0.472 0.684 0.333- 8 1.48
17 0.607 0.670 0.539- 8 1.49
18 0.316 0.816 0.485- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471692490 0.218065710 0.489150420
0.557086540 0.459052830 0.401225330
0.330076560 0.353663710 0.676262000
0.367526270 0.585499270 0.543423110
0.333885810 0.221069870 0.578043730
0.602291020 0.307529550 0.443996840
0.298815300 0.514984300 0.674639900
0.504105310 0.605157000 0.453708140
0.330291380 0.100592280 0.664359470
0.218160530 0.225769180 0.484668060
0.663275930 0.244482590 0.324367490
0.696414520 0.315350100 0.559313980
0.151986330 0.537847880 0.665134160
0.356191470 0.572327550 0.799678160
0.333080830 0.840425770 0.416319910
0.472206890 0.683846580 0.332981750
0.607474240 0.670373160 0.539095010
0.315524730 0.816480640 0.484690500
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)
0.47169249 0.21806571 0.48915042
0.55708654 0.45905283 0.40122533
0.33007656 0.35366371 0.67626200
0.36752627 0.58549927 0.54342311
0.33388581 0.22106987 0.57804373
0.60229102 0.30752955 0.44399684
0.29881530 0.51498430 0.67463990
0.50410531 0.60515700 0.45370814
0.33029138 0.10059228 0.66435947
0.21816053 0.22576918 0.48466806
0.66327593 0.24448259 0.32436749
0.69641452 0.31535010 0.55931398
0.15198633 0.53784788 0.66513416
0.35619147 0.57232755 0.79967816
0.33308083 0.84042577 0.41631991
0.47220689 0.68384658 0.33298175
0.60747424 0.67037316 0.53909501
0.31552473 0.81648064 0.48469050
position of ions in cartesian coordinates (Angst):
4.71692490 2.18065710 4.89150420
5.57086540 4.59052830 4.01225330
3.30076560 3.53663710 6.76262000
3.67526270 5.85499270 5.43423110
3.33885810 2.21069870 5.78043730
6.02291020 3.07529550 4.43996840
2.98815300 5.14984300 6.74639900
5.04105310 6.05157000 4.53708140
3.30291380 1.00592280 6.64359470
2.18160530 2.25769180 4.84668060
6.63275930 2.44482590 3.24367490
6.96414520 3.15350100 5.59313980
1.51986330 5.37847880 6.65134160
3.56191470 5.72327550 7.99678160
3.33080830 8.40425770 4.16319910
4.72206890 6.83846580 3.32981750
6.07474240 6.70373160 5.39095010
3.15524730 8.16480640 4.84690500
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
Maximum index for augmentation-charges 4071 (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) : 0.3764273E+03 (-0.1428331E+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 = 1102.67192734
-Hartree energ DENC = -2892.92642602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24774105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00590834
eigenvalues EBANDS = -266.29669075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.42727794 eV
energy without entropy = 376.42136961 energy(sigma->0) = 376.42530850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3726156E+03 (-0.3591497E+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 = 1102.67192734
-Hartree energ DENC = -2892.92642602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24774105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00470750
eigenvalues EBANDS = -638.91108475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81168311 eV
energy without entropy = 3.80697561 energy(sigma->0) = 3.81011394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1006520E+03 (-0.1003185E+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 = 1102.67192734
-Hartree energ DENC = -2892.92642602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24774105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01567212
eigenvalues EBANDS = -739.57409380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.84036132 eV
energy without entropy = -96.85603344 energy(sigma->0) = -96.84558536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4302793E+01 (-0.4293086E+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 = 1102.67192734
-Hartree energ DENC = -2892.92642602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24774105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02094293
eigenvalues EBANDS = -743.88215757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14315428 eV
energy without entropy = -101.16409722 energy(sigma->0) = -101.15013526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8443807E-01 (-0.8440132E-01)
number of electron 50.0000019 magnetization
augmentation part 2.6981874 magnetization
Broyden mixing:
rms(total) = 0.22749E+01 rms(broyden)= 0.22740E+01
rms(prec ) = 0.27770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -2892.92642602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24774105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02053496
eigenvalues EBANDS = -743.96618767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22759235 eV
energy without entropy = -101.24812731 energy(sigma->0) = -101.23443734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8643253E+01 (-0.3081812E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1304361 magnetization
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11915E+01
rms(prec ) = 0.13246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -2994.90785515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05424479
PAW double counting = 3164.01401203 -3102.40542577
entropy T*S EENTRO = 0.01920267
eigenvalues EBANDS = -638.66559659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58433949 eV
energy without entropy = -92.60354216 energy(sigma->0) = -92.59074038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8731187E+00 (-0.1693272E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0440663 magnetization
Broyden mixing:
rms(total) = 0.48121E+00 rms(broyden)= 0.48115E+00
rms(prec ) = 0.58578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.1118 1.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3021.68417223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23417367
PAW double counting = 4894.40627453 -4832.92604611
entropy T*S EENTRO = 0.01683444
eigenvalues EBANDS = -613.06536358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71122075 eV
energy without entropy = -91.72805519 energy(sigma->0) = -91.71683223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3807184E+00 (-0.5569574E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0634032 magnetization
Broyden mixing:
rms(total) = 0.16258E+00 rms(broyden)= 0.16256E+00
rms(prec ) = 0.22245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.1912 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3037.54745171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53644411
PAW double counting = 5670.31618824 -5608.84775592
entropy T*S EENTRO = 0.01527435
eigenvalues EBANDS = -598.11027992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33050231 eV
energy without entropy = -91.34577666 energy(sigma->0) = -91.33559376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8347553E-01 (-0.1302632E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0655009 magnetization
Broyden mixing:
rms(total) = 0.42659E-01 rms(broyden)= 0.42636E-01
rms(prec ) = 0.86745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
2.4663 1.0962 1.0962 1.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3053.41557386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53296356
PAW double counting = 5975.08878563 -5913.67387319
entropy T*S EENTRO = 0.01521386
eigenvalues EBANDS = -583.10162133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24702678 eV
energy without entropy = -91.26224064 energy(sigma->0) = -91.25209807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9428459E-02 (-0.4773354E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0546275 magnetization
Broyden mixing:
rms(total) = 0.30962E-01 rms(broyden)= 0.30949E-01
rms(prec ) = 0.53915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
2.5036 2.5036 0.9474 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3063.80411001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93871323
PAW double counting = 5989.18377542 -5927.78422327
entropy T*S EENTRO = 0.01560532
eigenvalues EBANDS = -573.09443755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23759833 eV
energy without entropy = -91.25320365 energy(sigma->0) = -91.24280010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4767138E-02 (-0.1449361E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0624816 magnetization
Broyden mixing:
rms(total) = 0.15920E-01 rms(broyden)= 0.15911E-01
rms(prec ) = 0.30712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6866
2.8386 2.0217 2.0217 0.9407 1.1484 1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3064.91829852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82818731
PAW double counting = 5897.53538513 -5836.08593187
entropy T*S EENTRO = 0.01551455
eigenvalues EBANDS = -571.92430060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24236546 eV
energy without entropy = -91.25788001 energy(sigma->0) = -91.24753698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2950164E-02 (-0.3313753E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0632903 magnetization
Broyden mixing:
rms(total) = 0.13171E-01 rms(broyden)= 0.13170E-01
rms(prec ) = 0.20904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7978
3.6900 2.6049 1.9692 0.9776 1.0461 1.1484 1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3067.94240426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92896864
PAW double counting = 5919.92068119 -5858.46783949
entropy T*S EENTRO = 0.01545680
eigenvalues EBANDS = -569.00725704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24531563 eV
energy without entropy = -91.26077242 energy(sigma->0) = -91.25046789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.3812292E-02 (-0.2160866E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0595757 magnetization
Broyden mixing:
rms(total) = 0.46979E-02 rms(broyden)= 0.46920E-02
rms(prec ) = 0.89768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
4.5588 2.5811 2.1655 1.4039 1.1498 1.1498 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3069.60526144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95144061
PAW double counting = 5924.43655279 -5862.98775681
entropy T*S EENTRO = 0.01552932
eigenvalues EBANDS = -567.36671093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24912792 eV
energy without entropy = -91.26465724 energy(sigma->0) = -91.25430436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3108114E-02 (-0.4945748E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0592787 magnetization
Broyden mixing:
rms(total) = 0.40488E-02 rms(broyden)= 0.40476E-02
rms(prec ) = 0.60931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9863
5.7548 2.7088 2.4634 1.6852 0.9159 1.0811 1.0811 1.0933 1.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3070.23474895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96162159
PAW double counting = 5931.49175622 -5870.04383997
entropy T*S EENTRO = 0.01554099
eigenvalues EBANDS = -566.74964445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25223603 eV
energy without entropy = -91.26777703 energy(sigma->0) = -91.25741636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2217477E-02 (-0.2053506E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0590479 magnetization
Broyden mixing:
rms(total) = 0.36029E-02 rms(broyden)= 0.36026E-02
rms(prec ) = 0.48020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0475
6.5396 2.8947 2.5032 2.0336 1.1793 1.1793 0.9610 0.9610 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3070.47146013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96480818
PAW double counting = 5931.49630665 -5870.05023482
entropy T*S EENTRO = 0.01552336
eigenvalues EBANDS = -566.51647529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25445351 eV
energy without entropy = -91.26997687 energy(sigma->0) = -91.25962796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9979657E-03 (-0.3637546E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0606390 magnetization
Broyden mixing:
rms(total) = 0.23298E-02 rms(broyden)= 0.23275E-02
rms(prec ) = 0.30257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0259
6.9025 3.2157 2.5561 2.0137 1.1686 0.9361 0.9361 1.1504 1.1504 1.1279
1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3070.21121452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94602353
PAW double counting = 5922.16662887 -5860.71678576
entropy T*S EENTRO = 0.01549386
eigenvalues EBANDS = -566.76267599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25545148 eV
energy without entropy = -91.27094533 energy(sigma->0) = -91.26061609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2682999E-03 (-0.5908355E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0603489 magnetization
Broyden mixing:
rms(total) = 0.12545E-02 rms(broyden)= 0.12541E-02
rms(prec ) = 0.16131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0588
7.2010 3.6485 2.6295 2.2765 1.7366 1.2005 1.2005 1.1145 1.1145 0.9200
0.9200 0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3070.25191996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94862228
PAW double counting = 5924.56419836 -5863.11542095
entropy T*S EENTRO = 0.01551686
eigenvalues EBANDS = -566.72379490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25571978 eV
energy without entropy = -91.27123663 energy(sigma->0) = -91.26089206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2280107E-03 (-0.4523799E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0601412 magnetization
Broyden mixing:
rms(total) = 0.10244E-02 rms(broyden)= 0.10240E-02
rms(prec ) = 0.12851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
7.3916 4.1047 2.5141 2.5141 1.8546 1.1419 1.1419 1.0532 1.0532 0.9140
0.9140 0.8344 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3070.22166793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94761757
PAW double counting = 5924.83211271 -5863.38331807
entropy T*S EENTRO = 0.01551983
eigenvalues EBANDS = -566.75329043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25594779 eV
energy without entropy = -91.27146761 energy(sigma->0) = -91.26112106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3255360E-04 (-0.5891326E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0600784 magnetization
Broyden mixing:
rms(total) = 0.47571E-03 rms(broyden)= 0.47557E-03
rms(prec ) = 0.59972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9945
7.5441 4.2140 2.6401 2.4653 1.8651 1.0638 1.0638 1.1377 1.1377 1.0212
1.0212 0.9306 0.9090 0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3070.21589104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94743573
PAW double counting = 5924.83723041 -5863.38850610
entropy T*S EENTRO = 0.01551157
eigenvalues EBANDS = -566.75883944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25598034 eV
energy without entropy = -91.27149191 energy(sigma->0) = -91.26115086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3590035E-04 (-0.1200117E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0600953 magnetization
Broyden mixing:
rms(total) = 0.45193E-03 rms(broyden)= 0.45156E-03
rms(prec ) = 0.56898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0175
7.7684 4.5861 2.6546 2.6546 1.8715 1.8715 0.9496 0.9496 1.1200 1.1200
1.0294 1.0294 0.9259 0.9259 0.8060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3070.21520997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94744292
PAW double counting = 5925.07664334 -5863.62790800
entropy T*S EENTRO = 0.01550577
eigenvalues EBANDS = -566.75956885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25601624 eV
energy without entropy = -91.27152201 energy(sigma->0) = -91.26118483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2236873E-04 (-0.3024486E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0600739 magnetization
Broyden mixing:
rms(total) = 0.32351E-03 rms(broyden)= 0.32349E-03
rms(prec ) = 0.40874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0129
7.9390 4.8314 2.9201 2.4684 2.0714 2.0714 0.9966 0.9966 1.1400 1.1400
1.0540 1.0540 0.9381 0.9381 0.8237 0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3070.22310808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94793750
PAW double counting = 5925.81430913 -5864.36575731
entropy T*S EENTRO = 0.01550853
eigenvalues EBANDS = -566.75200690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25603861 eV
energy without entropy = -91.27154714 energy(sigma->0) = -91.26120812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.5536554E-05 (-0.2245030E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0600739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.67192734
-Hartree energ DENC = -3070.22984419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94837634
PAW double counting = 5926.09020264 -5864.64177494
entropy T*S EENTRO = 0.01551165
eigenvalues EBANDS = -566.74559418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25604415 eV
energy without entropy = -91.27155580 energy(sigma->0) = -91.26121470
--------------------------------------------------------------------------------------------------------
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 -79.6784 2 -79.7111 3 -79.7149 4 -79.7282 5 -93.1275
6 -93.1223 7 -93.1462 8 -93.1390 9 -39.7033 10 -39.6524
11 -39.7058 12 -39.6454 13 -39.6765 14 -39.6814 15 -40.3904
16 -39.7344 17 -39.7055 18 -40.4138
E-fermi : -5.7488 XC(G=0): -2.5815 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3402 2.00000
2 -23.8061 2.00000
3 -23.7999 2.00000
4 -23.2453 2.00000
5 -14.2687 2.00000
6 -13.0552 2.00000
7 -13.0079 2.00000
8 -11.0340 2.00000
9 -10.3531 2.00000
10 -9.7819 2.00000
11 -9.5513 2.00000
12 -9.2602 2.00000
13 -9.1515 2.00000
14 -8.9100 2.00000
15 -8.6951 2.00000
16 -8.4870 2.00000
17 -8.0672 2.00000
18 -7.6897 2.00000
19 -7.6161 2.00000
20 -7.1535 2.00000
21 -6.9494 2.00000
22 -6.8016 2.00000
23 -6.2445 2.00255
24 -6.1776 2.00977
25 -5.9113 1.98636
26 0.1907 0.00000
27 0.4158 0.00000
28 0.4687 0.00000
29 0.6137 0.00000
30 0.7836 0.00000
31 1.3080 0.00000
32 1.4083 0.00000
33 1.4880 0.00000
34 1.5366 0.00000
35 1.7566 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3406 2.00000
2 -23.8066 2.00000
3 -23.8003 2.00000
4 -23.2458 2.00000
5 -14.2689 2.00000
6 -13.0556 2.00000
7 -13.0081 2.00000
8 -11.0346 2.00000
9 -10.3518 2.00000
10 -9.7833 2.00000
11 -9.5517 2.00000
12 -9.2608 2.00000
13 -9.1527 2.00000
14 -8.9102 2.00000
15 -8.6952 2.00000
16 -8.4877 2.00000
17 -8.0676 2.00000
18 -7.6905 2.00000
19 -7.6171 2.00000
20 -7.1546 2.00000
21 -6.9504 2.00000
22 -6.8028 2.00000
23 -6.2419 2.00270
24 -6.1770 2.00987
25 -5.9181 2.00214
26 0.3205 0.00000
27 0.3745 0.00000
28 0.5728 0.00000
29 0.6600 0.00000
30 0.7568 0.00000
31 0.9621 0.00000
32 1.3780 0.00000
33 1.4237 0.00000
34 1.6988 0.00000
35 1.7259 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3406 2.00000
2 -23.8065 2.00000
3 -23.8005 2.00000
4 -23.2458 2.00000
5 -14.2681 2.00000
6 -13.0579 2.00000
7 -13.0082 2.00000
8 -11.0325 2.00000
9 -10.3276 2.00000
10 -9.7846 2.00000
11 -9.5937 2.00000
12 -9.3060 2.00000
13 -9.1490 2.00000
14 -8.8979 2.00000
15 -8.6122 2.00000
16 -8.4872 2.00000
17 -8.1026 2.00000
18 -7.6813 2.00000
19 -7.6164 2.00000
20 -7.1563 2.00000
21 -6.9441 2.00000
22 -6.8188 2.00000
23 -6.2500 2.00226
24 -6.1809 2.00919
25 -5.9055 1.97152
26 0.2625 0.00000
27 0.4605 0.00000
28 0.5283 0.00000
29 0.6677 0.00000
30 0.9277 0.00000
31 1.1474 0.00000
32 1.2655 0.00000
33 1.3634 0.00000
34 1.5686 0.00000
35 1.6984 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3406 2.00000
2 -23.8066 2.00000
3 -23.8004 2.00000
4 -23.2457 2.00000
5 -14.2689 2.00000
6 -13.0555 2.00000
7 -13.0081 2.00000
8 -11.0345 2.00000
9 -10.3531 2.00000
10 -9.7824 2.00000
11 -9.5517 2.00000
12 -9.2606 2.00000
13 -9.1524 2.00000
14 -8.9107 2.00000
15 -8.6955 2.00000
16 -8.4865 2.00000
17 -8.0683 2.00000
18 -7.6902 2.00000
19 -7.6170 2.00000
20 -7.1548 2.00000
21 -6.9488 2.00000
22 -6.8026 2.00000
23 -6.2449 2.00252
24 -6.1795 2.00944
25 -5.9130 1.99057
26 0.2985 0.00000
27 0.4337 0.00000
28 0.5210 0.00000
29 0.6319 0.00000
30 0.7537 0.00000
31 0.9018 0.00000
32 1.2886 0.00000
33 1.6077 0.00000
34 1.6494 0.00000
35 1.7715 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3405 2.00000
2 -23.8065 2.00000
3 -23.8004 2.00000
4 -23.2458 2.00000
5 -14.2680 2.00000
6 -13.0581 2.00000
7 -13.0082 2.00000
8 -11.0324 2.00000
9 -10.3259 2.00000
10 -9.7851 2.00000
11 -9.5940 2.00000
12 -9.3062 2.00000
13 -9.1497 2.00000
14 -8.8978 2.00000
15 -8.6117 2.00000
16 -8.4873 2.00000
17 -8.1025 2.00000
18 -7.6814 2.00000
19 -7.6165 2.00000
20 -7.1564 2.00000
21 -6.9445 2.00000
22 -6.8188 2.00000
23 -6.2473 2.00239
24 -6.1790 2.00951
25 -5.9117 1.98742
26 0.3465 0.00000
27 0.5337 0.00000
28 0.5989 0.00000
29 0.6952 0.00000
30 0.9016 0.00000
31 1.0152 0.00000
32 1.2651 0.00000
33 1.3610 0.00000
34 1.4506 0.00000
35 1.5433 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3405 2.00000
2 -23.8066 2.00000
3 -23.8005 2.00000
4 -23.2457 2.00000
5 -14.2680 2.00000
6 -13.0580 2.00000
7 -13.0081 2.00000
8 -11.0326 2.00000
9 -10.3274 2.00000
10 -9.7846 2.00000
11 -9.5936 2.00000
12 -9.3060 2.00000
13 -9.1495 2.00000
14 -8.8981 2.00000
15 -8.6122 2.00000
16 -8.4861 2.00000
17 -8.1032 2.00000
18 -7.6813 2.00000
19 -7.6164 2.00000
20 -7.1563 2.00000
21 -6.9429 2.00000
22 -6.8187 2.00000
23 -6.2498 2.00226
24 -6.1818 2.00904
25 -5.9065 1.97408
26 0.3636 0.00000
27 0.4263 0.00000
28 0.5751 0.00000
29 0.7111 0.00000
30 0.9228 0.00000
31 1.0155 0.00000
32 1.2394 0.00000
33 1.3532 0.00000
34 1.5119 0.00000
35 1.6869 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3405 2.00000
2 -23.8066 2.00000
3 -23.8003 2.00000
4 -23.2459 2.00000
5 -14.2689 2.00000
6 -13.0556 2.00000
7 -13.0081 2.00000
8 -11.0346 2.00000
9 -10.3515 2.00000
10 -9.7831 2.00000
11 -9.5517 2.00000
12 -9.2609 2.00000
13 -9.1532 2.00000
14 -8.9105 2.00000
15 -8.6951 2.00000
16 -8.4866 2.00000
17 -8.0682 2.00000
18 -7.6904 2.00000
19 -7.6173 2.00000
20 -7.1550 2.00000
21 -6.9493 2.00000
22 -6.8025 2.00000
23 -6.2416 2.00271
24 -6.1779 2.00970
25 -5.9191 2.00417
26 0.3119 0.00000
27 0.4256 0.00000
28 0.5660 0.00000
29 0.6813 0.00000
30 0.8646 0.00000
31 1.0425 0.00000
32 1.2225 0.00000
33 1.3769 0.00000
34 1.5616 0.00000
35 1.7499 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3401 2.00000
2 -23.8062 2.00000
3 -23.8001 2.00000
4 -23.2454 2.00000
5 -14.2679 2.00000
6 -13.0579 2.00000
7 -13.0079 2.00000
8 -11.0320 2.00000
9 -10.3255 2.00000
10 -9.7849 2.00000
11 -9.5936 2.00000
12 -9.3057 2.00000
13 -9.1499 2.00000
14 -8.8975 2.00000
15 -8.6114 2.00000
16 -8.4859 2.00000
17 -8.1027 2.00000
18 -7.6807 2.00000
19 -7.6160 2.00000
20 -7.1560 2.00000
21 -6.9430 2.00000
22 -6.8180 2.00000
23 -6.2466 2.00243
24 -6.1796 2.00941
25 -5.9119 1.98798
26 0.3832 0.00000
27 0.5134 0.00000
28 0.5737 0.00000
29 0.7018 0.00000
30 0.9912 0.00000
31 1.1855 0.00000
32 1.2070 0.00000
33 1.3388 0.00000
34 1.5024 0.00000
35 1.5977 0.00000
--------------------------------------------------------------------------------------------------------
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
13.678 -16.759 -0.043 -0.021 0.004 0.054 0.027 -0.005
-16.759 20.564 0.055 0.027 -0.005 -0.070 -0.034 0.007
-0.043 0.055 -10.248 0.012 -0.038 12.659 -0.016 0.050
-0.021 0.027 0.012 -10.250 0.063 -0.016 12.662 -0.084
0.004 -0.005 -0.038 0.063 -10.342 0.050 -0.084 12.784
0.054 -0.070 12.659 -0.016 0.050 -15.556 0.021 -0.068
0.027 -0.034 -0.016 12.662 -0.084 0.021 -15.560 0.113
-0.005 0.007 0.050 -0.084 12.784 -0.068 0.113 -15.724
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.152 0.074 -0.016 0.062 0.030 -0.006
0.573 0.140 0.141 0.069 -0.013 0.028 0.014 -0.003
0.152 0.141 2.268 -0.027 0.074 0.281 -0.017 0.052
0.074 0.069 -0.027 2.294 -0.120 -0.017 0.289 -0.085
-0.016 -0.013 0.074 -0.120 2.459 0.052 -0.086 0.410
0.062 0.028 0.281 -0.017 0.052 0.039 -0.005 0.015
0.030 0.014 -0.017 0.289 -0.086 -0.005 0.042 -0.024
-0.006 -0.003 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 71.43661 1251.92417 -220.69099 -72.22564 -54.10382 -723.57410
Hartree 785.24206 1702.85851 582.11277 -55.61499 -38.19297 -470.33891
E(xc) -204.75137 -204.15140 -204.82826 -0.06767 -0.07017 -0.62796
Local -1437.62223 -3515.67144 -945.70698 127.44011 89.48824 1169.85320
n-local 15.11129 14.72379 15.20486 -0.01108 0.05455 0.58318
augment 7.63182 6.95457 7.81062 0.01088 0.05221 0.77130
Kinetic 752.94742 734.37564 755.65544 -0.17540 2.47239 23.10468
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4713358 -1.4531096 -2.9094853 -0.6437903 -0.2995658 -0.2286108
in kB -3.9595182 -2.3281393 -4.6615114 -1.0314662 -0.4799576 -0.3662751
external PRESSURE = -3.6497230 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
-----------------------------------------------------------------------------------------------
-.369E+02 0.193E+03 0.650E+02 0.387E+02 -.211E+03 -.737E+02 -.161E+01 0.177E+02 0.871E+01 0.982E-04 -.131E-03 0.213E-04
-.118E+03 -.428E+02 0.171E+03 0.119E+03 0.440E+02 -.190E+03 -.120E+01 -.112E+01 0.192E+02 0.106E-03 0.197E-03 -.518E-03
0.682E+02 0.638E+02 -.194E+03 -.628E+02 -.699E+02 0.214E+03 -.536E+01 0.595E+01 -.193E+02 -.123E-04 -.806E-04 0.659E-03
0.972E+02 -.152E+03 0.127E+02 -.110E+03 0.162E+03 -.211E+02 0.132E+02 -.976E+01 0.843E+01 0.448E-04 0.205E-03 0.688E-04
0.118E+03 0.140E+03 -.161E+02 -.121E+03 -.142E+03 0.157E+02 0.260E+01 0.223E+01 0.436E+00 0.189E-03 0.397E-03 0.318E-03
-.171E+03 0.768E+02 0.392E+02 0.174E+03 -.774E+02 -.390E+02 -.329E+01 0.470E+00 -.164E+00 -.334E-03 0.341E-03 -.117E-03
0.109E+03 -.863E+02 -.137E+03 -.110E+03 0.878E+02 0.139E+03 0.162E+01 -.139E+01 -.204E+01 0.232E-03 -.463E-03 -.560E-04
-.811E+02 -.155E+03 0.559E+02 0.828E+02 0.157E+03 -.568E+02 -.177E+01 -.272E+01 0.916E+00 -.596E-04 -.463E-03 -.768E-04
0.110E+02 0.416E+02 -.291E+02 -.110E+02 -.442E+02 0.310E+02 0.783E-01 0.262E+01 -.188E+01 -.218E-04 -.205E-04 0.438E-04
0.461E+02 0.147E+02 0.270E+02 -.486E+02 -.147E+02 -.290E+02 0.246E+01 -.899E-01 0.200E+01 -.229E-04 0.335E-05 0.251E-04
-.315E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.418E+02 -.132E+01 0.136E+01 0.261E+01 0.126E-04 0.472E-05 -.473E-04
-.457E+02 0.705E+01 -.295E+02 0.477E+02 -.690E+01 0.319E+02 -.198E+01 -.159E+00 -.244E+01 0.228E-04 0.235E-04 0.247E-04
0.515E+02 -.143E+02 -.105E+02 -.546E+02 0.148E+02 0.103E+02 0.313E+01 -.487E+00 0.205E+00 -.151E-04 -.318E-04 0.562E-04
-.611E+01 -.237E+02 -.489E+02 0.732E+01 0.249E+02 0.515E+02 -.122E+01 -.121E+01 -.266E+01 0.829E-05 -.116E-04 0.402E-04
0.621E+01 -.202E+02 0.297E+02 -.505E+01 0.221E+02 -.346E+02 -.119E+01 -.164E+01 0.472E+01 0.306E-04 0.131E-04 0.491E-04
0.684E+00 -.321E+02 0.435E+02 -.138E+01 0.339E+02 -.462E+02 0.710E+00 -.174E+01 0.269E+01 0.241E-04 0.782E-05 -.251E-04
-.400E+02 -.322E+02 -.197E+02 0.422E+02 0.336E+02 0.215E+02 -.218E+01 -.138E+01 -.180E+01 -.127E-04 -.322E-05 -.326E-05
0.184E+02 -.139E+02 -.125E+02 -.198E+02 0.123E+02 0.174E+02 0.125E+01 0.169E+01 -.471E+01 0.447E-04 0.281E-04 0.547E-05
-----------------------------------------------------------------------------------------------
-.391E+01 -.103E+02 -.149E+02 0.178E-13 0.480E-13 0.888E-13 0.392E+01 0.103E+02 0.149E+02 0.335E-03 0.151E-04 0.468E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71692 2.18066 4.89150 0.118306 0.010488 -0.060647
5.57087 4.59053 4.01225 0.089833 0.064807 -0.047662
3.30077 3.53664 6.76262 0.015141 -0.146628 -0.014125
3.67526 5.85499 5.43423 0.037394 0.010382 -0.026824
3.33886 2.21070 5.78044 -0.059715 0.045294 0.054389
6.02291 3.07530 4.43997 -0.022073 -0.141690 0.056553
2.98815 5.14984 6.74640 -0.072737 0.050500 0.090381
5.04105 6.05157 4.53708 -0.016716 -0.097751 0.067306
3.30291 1.00592 6.64359 0.017146 -0.024578 0.030990
2.18161 2.25769 4.84668 -0.041236 -0.010438 -0.023432
6.63276 2.44483 3.24367 -0.004933 -0.056345 0.027212
6.96415 3.15350 5.59314 0.041565 -0.013545 -0.016087
1.51986 5.37848 6.65134 0.029479 0.003077 0.001438
3.56191 5.72328 7.99678 -0.014617 -0.023328 -0.047534
3.33081 8.40426 4.16320 -0.027414 0.223674 -0.141852
4.72207 6.83847 3.32982 0.015328 0.018776 -0.068534
6.07474 6.70373 5.39095 0.027572 -0.004762 -0.032194
3.15525 8.16481 4.84690 -0.132322 0.092067 0.150623
-----------------------------------------------------------------------------------
total drift: 0.013891 0.012762 -0.000097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2560441457 eV
energy without entropy= -91.2715557969 energy(sigma->0) = -91.26121470
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.237 2.977 0.005 4.219
3 1.238 2.969 0.005 4.212
4 1.236 2.977 0.005 4.218
5 0.673 0.958 0.305 1.935
6 0.672 0.959 0.307 1.939
7 0.673 0.958 0.307 1.939
8 0.674 0.959 0.306 1.940
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 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.154 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.027
User time (sec): 157.123
System time (sec): 0.904
Elapsed time (sec): 158.212
Maximum memory used (kb): 887892.
Average memory used (kb): N/A
Minor page faults: 175016
Major page faults: 0
Voluntary context switches: 3877