./iterations/neb0_image06_iter233_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 07:22:22
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 0.475 0.231 0.491- 5 1.64 6 1.64
2 0.579 0.482 0.487- 6 1.63 8 1.64
3 0.288 0.350 0.651- 5 1.63 7 1.64
4 0.330 0.577 0.501- 7 1.67 8 1.73
5 0.329 0.217 0.565- 9 1.47 10 1.48 3 1.63 1 1.64
6 0.608 0.323 0.462- 12 1.47 11 1.48 2 1.63 1 1.64
7 0.284 0.515 0.649- 14 1.49 13 1.50 3 1.64 4 1.67
8 0.490 0.614 0.449- 16 1.49 17 1.52 2 1.64 4 1.73
9 0.334 0.107 0.662- 5 1.47
10 0.227 0.189 0.462- 5 1.48
11 0.649 0.308 0.321- 6 1.48
12 0.713 0.289 0.560- 6 1.47
13 0.146 0.546 0.699- 7 1.50
14 0.385 0.574 0.742- 7 1.49
15 0.389 0.812 0.526-
16 0.472 0.643 0.304- 8 1.49
17 0.591 0.718 0.493- 8 1.52
18 0.322 0.776 0.506-
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)
0.474545730 0.231360100 0.490788270
0.578874130 0.481706450 0.486900290
0.288136600 0.350440430 0.650779460
0.329606730 0.577381750 0.501393270
0.329236730 0.217398030 0.565235340
0.608153090 0.322911870 0.462407130
0.283984160 0.514788960 0.649466340
0.490424200 0.614056980 0.448680160
0.334249780 0.106941430 0.662310750
0.227044530 0.189228820 0.461709430
0.648596930 0.307771760 0.321298860
0.712857970 0.289038120 0.559822540
0.146148490 0.546043580 0.699269500
0.384946000 0.574311170 0.741753440
0.388538220 0.811567820 0.526088290
0.472071570 0.643016750 0.304098910
0.591108960 0.718281160 0.493493380
0.321562120 0.776272790 0.505562810
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)
0.47454573 0.23136010 0.49078827
0.57887413 0.48170645 0.48690029
0.28813660 0.35044043 0.65077946
0.32960673 0.57738175 0.50139327
0.32923673 0.21739803 0.56523534
0.60815309 0.32291187 0.46240713
0.28398416 0.51478896 0.64946634
0.49042420 0.61405698 0.44868016
0.33424978 0.10694143 0.66231075
0.22704453 0.18922882 0.46170943
0.64859693 0.30777176 0.32129886
0.71285797 0.28903812 0.55982254
0.14614849 0.54604358 0.69926950
0.38494600 0.57431117 0.74175344
0.38853822 0.81156782 0.52608829
0.47207157 0.64301675 0.30409891
0.59110896 0.71828116 0.49349338
0.32156212 0.77627279 0.50556281
position of ions in cartesian coordinates (Angst):
4.74545730 2.31360100 4.90788270
5.78874130 4.81706450 4.86900290
2.88136600 3.50440430 6.50779460
3.29606730 5.77381750 5.01393270
3.29236730 2.17398030 5.65235340
6.08153090 3.22911870 4.62407130
2.83984160 5.14788960 6.49466340
4.90424200 6.14056980 4.48680160
3.34249780 1.06941430 6.62310750
2.27044530 1.89228820 4.61709430
6.48596930 3.07771760 3.21298860
7.12857970 2.89038120 5.59822540
1.46148490 5.46043580 6.99269500
3.84946000 5.74311170 7.41753440
3.88538220 8.11567820 5.26088290
4.72071570 6.43016750 3.04098910
5.91108960 7.18281160 4.93493380
3.21562120 7.76272790 5.05562810
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4062 (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) : 0.3730383E+03 (-0.1431675E+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 = 1143.54455159
-Hartree energ DENC = -2936.17775320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41244503
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01347712
eigenvalues EBANDS = -267.45228435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.03829995 eV
energy without entropy = 373.05177707 energy(sigma->0) = 373.04279232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3688007E+03 (-0.3564294E+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 = 1143.54455159
-Hartree energ DENC = -2936.17775320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41244503
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00348225
eigenvalues EBANDS = -636.26991401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.23762966 eV
energy without entropy = 4.23414741 energy(sigma->0) = 4.23646891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9959709E+02 (-0.9922676E+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 = 1143.54455159
-Hartree energ DENC = -2936.17775320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41244503
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02061300
eigenvalues EBANDS = -735.88413357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.35945916 eV
energy without entropy = -95.38007216 energy(sigma->0) = -95.36633016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4732968E+01 (-0.4717832E+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 = 1143.54455159
-Hartree energ DENC = -2936.17775320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41244503
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02955198
eigenvalues EBANDS = -740.62604019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09242679 eV
energy without entropy = -100.12197877 energy(sigma->0) = -100.10227745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9890568E-01 (-0.9885305E-01)
number of electron 50.0000183 magnetization
augmentation part 2.6794626 magnetization
Broyden mixing:
rms(total) = 0.22439E+01 rms(broyden)= 0.22430E+01
rms(prec ) = 0.27453E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -2936.17775320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41244503
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02924330
eigenvalues EBANDS = -740.72463718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19133247 eV
energy without entropy = -100.22057577 energy(sigma->0) = -100.20108024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8504857E+01 (-0.3000215E+01)
number of electron 50.0000154 magnetization
augmentation part 2.1114237 magnetization
Broyden mixing:
rms(total) = 0.11753E+01 rms(broyden)= 0.11749E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3036.70395971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10285616
PAW double counting = 3124.94200308 -3063.28601975
entropy T*S EENTRO = 0.01703749
eigenvalues EBANDS = -636.93809581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68647575 eV
energy without entropy = -91.70351323 energy(sigma->0) = -91.69215491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8263595E+00 (-0.1729788E+00)
number of electron 50.0000151 magnetization
augmentation part 2.0225547 magnetization
Broyden mixing:
rms(total) = 0.48039E+00 rms(broyden)= 0.48032E+00
rms(prec ) = 0.58526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
1.1208 1.4221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3062.79975744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19421566
PAW double counting = 4794.16891371 -4732.62273434
entropy T*S EENTRO = 0.01469508
eigenvalues EBANDS = -611.99515176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86011629 eV
energy without entropy = -90.87481137 energy(sigma->0) = -90.86501465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3742575E+00 (-0.5747951E-01)
number of electron 50.0000152 magnetization
augmentation part 2.0461057 magnetization
Broyden mixing:
rms(total) = 0.16470E+00 rms(broyden)= 0.16468E+00
rms(prec ) = 0.22528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.1771 1.1073 1.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3078.10369828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42959000
PAW double counting = 5526.23250566 -5464.67953839
entropy T*S EENTRO = 0.01351442
eigenvalues EBANDS = -597.55793502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48585883 eV
energy without entropy = -90.49937325 energy(sigma->0) = -90.49036364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8606478E-01 (-0.1276010E-01)
number of electron 50.0000152 magnetization
augmentation part 2.0464297 magnetization
Broyden mixing:
rms(total) = 0.43117E-01 rms(broyden)= 0.43095E-01
rms(prec ) = 0.86916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
2.3835 1.0876 1.0876 1.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3094.29944976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42840077
PAW double counting = 5816.85933497 -5755.36257015
entropy T*S EENTRO = 0.01334976
eigenvalues EBANDS = -582.21856243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39979405 eV
energy without entropy = -90.41314381 energy(sigma->0) = -90.40424397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1003056E-01 (-0.3479868E-02)
number of electron 50.0000152 magnetization
augmentation part 2.0379098 magnetization
Broyden mixing:
rms(total) = 0.28554E-01 rms(broyden)= 0.28545E-01
rms(prec ) = 0.54589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6444
2.4862 2.4862 0.9562 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3103.02849982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77520017
PAW double counting = 5839.46923835 -5777.98354429
entropy T*S EENTRO = 0.01344592
eigenvalues EBANDS = -573.81530660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38976349 eV
energy without entropy = -90.40320941 energy(sigma->0) = -90.39424546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3980730E-02 (-0.9520695E-03)
number of electron 50.0000152 magnetization
augmentation part 2.0439238 magnetization
Broyden mixing:
rms(total) = 0.15050E-01 rms(broyden)= 0.15043E-01
rms(prec ) = 0.31211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
2.7015 1.9521 1.5027 0.9897 1.1650 1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3105.82131518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74726042
PAW double counting = 5760.71757172 -5699.19128777
entropy T*S EENTRO = 0.01348440
eigenvalues EBANDS = -571.03916060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39374422 eV
energy without entropy = -90.40722862 energy(sigma->0) = -90.39823902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2435761E-02 (-0.3128744E-03)
number of electron 50.0000152 magnetization
augmentation part 2.0409994 magnetization
Broyden mixing:
rms(total) = 0.84400E-02 rms(broyden)= 0.84366E-02
rms(prec ) = 0.20193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6820
3.2366 2.4583 1.9233 1.1123 1.1123 0.9656 0.9656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3108.56936445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85532561
PAW double counting = 5788.03994436 -5726.51812476
entropy T*S EENTRO = 0.01348500
eigenvalues EBANDS = -568.39714853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39617998 eV
energy without entropy = -90.40966498 energy(sigma->0) = -90.40067498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3747648E-02 (-0.1724452E-03)
number of electron 50.0000152 magnetization
augmentation part 2.0427265 magnetization
Broyden mixing:
rms(total) = 0.73214E-02 rms(broyden)= 0.73196E-02
rms(prec ) = 0.12449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
3.5575 2.3881 2.3881 0.9367 1.1169 1.1169 1.1191 1.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3110.05392021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84050497
PAW double counting = 5767.44849527 -5705.91266243
entropy T*S EENTRO = 0.01349624
eigenvalues EBANDS = -566.91554427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39992763 eV
energy without entropy = -90.41342387 energy(sigma->0) = -90.40442638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3221313E-02 (-0.1012592E-03)
number of electron 50.0000152 magnetization
augmentation part 2.0416055 magnetization
Broyden mixing:
rms(total) = 0.36275E-02 rms(broyden)= 0.36236E-02
rms(prec ) = 0.67983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
5.1746 2.6704 2.2080 1.3426 0.9171 1.1095 1.1095 1.0493 1.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3111.02179115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86249050
PAW double counting = 5777.73838832 -5716.20691067
entropy T*S EENTRO = 0.01347903
eigenvalues EBANDS = -565.96850777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40314894 eV
energy without entropy = -90.41662797 energy(sigma->0) = -90.40764195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1985198E-02 (-0.2977283E-04)
number of electron 50.0000152 magnetization
augmentation part 2.0410660 magnetization
Broyden mixing:
rms(total) = 0.35702E-02 rms(broyden)= 0.35694E-02
rms(prec ) = 0.52861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9021
5.9528 2.7143 2.2904 1.8563 1.1049 1.1049 0.9389 0.9389 1.0597 1.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3111.31574590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86281817
PAW double counting = 5780.05553710 -5718.52488655
entropy T*S EENTRO = 0.01348362
eigenvalues EBANDS = -565.67604336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40513414 eV
energy without entropy = -90.41861775 energy(sigma->0) = -90.40962868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1594311E-02 (-0.3187255E-04)
number of electron 50.0000152 magnetization
augmentation part 2.0413991 magnetization
Broyden mixing:
rms(total) = 0.16261E-02 rms(broyden)= 0.16239E-02
rms(prec ) = 0.26275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0216
6.7900 3.2481 2.6004 1.9586 1.3661 1.1292 1.1292 0.9055 0.9590 1.0756
1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3111.34878554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85776518
PAW double counting = 5779.13907610 -5717.60805995
entropy T*S EENTRO = 0.01348814
eigenvalues EBANDS = -565.63991516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40672845 eV
energy without entropy = -90.42021658 energy(sigma->0) = -90.41122449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.7933490E-03 (-0.1004993E-04)
number of electron 50.0000152 magnetization
augmentation part 2.0417643 magnetization
Broyden mixing:
rms(total) = 0.12974E-02 rms(broyden)= 0.12968E-02
rms(prec ) = 0.16692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0058
7.1387 3.4996 2.5847 2.0492 1.5624 1.0375 1.0375 1.1239 1.1239 0.9917
0.9917 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3111.27388601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85229048
PAW double counting = 5778.07562716 -5716.54420575
entropy T*S EENTRO = 0.01348155
eigenvalues EBANDS = -565.71053202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40752180 eV
energy without entropy = -90.42100335 energy(sigma->0) = -90.41201565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2031337E-03 (-0.1819054E-05)
number of electron 50.0000152 magnetization
augmentation part 2.0417684 magnetization
Broyden mixing:
rms(total) = 0.76454E-03 rms(broyden)= 0.76445E-03
rms(prec ) = 0.10021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1083
7.5885 4.1999 2.6206 2.6206 1.7511 1.0853 1.0853 1.1528 1.1528 0.9487
0.9487 1.1863 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3111.25197289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85113730
PAW double counting = 5777.88397574 -5716.35247471
entropy T*S EENTRO = 0.01348165
eigenvalues EBANDS = -565.73157481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40772493 eV
energy without entropy = -90.42120658 energy(sigma->0) = -90.41221881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1479120E-03 (-0.2748207E-05)
number of electron 50.0000152 magnetization
augmentation part 2.0415815 magnetization
Broyden mixing:
rms(total) = 0.28699E-03 rms(broyden)= 0.28639E-03
rms(prec ) = 0.39836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0676
7.6690 4.4429 2.5895 2.5895 1.6599 1.6599 1.0862 1.0862 1.1409 1.1409
0.9245 0.9245 1.0161 1.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3111.24101570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85100435
PAW double counting = 5778.26053719 -5716.72921641
entropy T*S EENTRO = 0.01348157
eigenvalues EBANDS = -565.74236663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40787284 eV
energy without entropy = -90.42135441 energy(sigma->0) = -90.41236670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1720310E-04 (-0.2460255E-06)
number of electron 50.0000152 magnetization
augmentation part 2.0415804 magnetization
Broyden mixing:
rms(total) = 0.22610E-03 rms(broyden)= 0.22604E-03
rms(prec ) = 0.29653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0847
7.8467 4.6852 2.6124 2.6124 2.1857 1.6181 1.0931 1.0931 1.1757 1.1757
1.1564 1.1564 0.9207 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3111.24444614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85122149
PAW double counting = 5778.37909601 -5716.84774001
entropy T*S EENTRO = 0.01348072
eigenvalues EBANDS = -565.73920490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40789005 eV
energy without entropy = -90.42137076 energy(sigma->0) = -90.41238362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1691325E-04 (-0.2570546E-06)
number of electron 50.0000152 magnetization
augmentation part 2.0416130 magnetization
Broyden mixing:
rms(total) = 0.63078E-04 rms(broyden)= 0.62828E-04
rms(prec ) = 0.92327E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0673
7.9484 4.9323 2.8525 2.6162 2.1243 1.7927 1.2141 1.2141 1.0882 1.0882
1.1281 1.1281 0.9245 0.9245 1.0507 1.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3111.24599745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85132801
PAW double counting = 5778.21473630 -5716.68334118
entropy T*S EENTRO = 0.01348007
eigenvalues EBANDS = -565.73781551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40790696 eV
energy without entropy = -90.42138703 energy(sigma->0) = -90.41240032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2542532E-05 (-0.4584395E-07)
number of electron 50.0000152 magnetization
augmentation part 2.0416130 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.54455159
-Hartree energ DENC = -3111.24748299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85140523
PAW double counting = 5778.21217740 -5716.68081669
entropy T*S EENTRO = 0.01348030
eigenvalues EBANDS = -565.73637555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40790950 eV
energy without entropy = -90.42138981 energy(sigma->0) = -90.41240294
--------------------------------------------------------------------------------------------------------
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 -79.7321 2 -79.7183 3 -79.7569 4 -79.5668 5 -93.0557
6 -93.0959 7 -93.1903 8 -93.3916 9 -39.6030 10 -39.6013
11 -39.7607 12 -39.7335 13 -39.7854 14 -39.5702 15 -40.4993
16 -39.7148 17 -39.6873 18 -40.6909
E-fermi : -5.6804 XC(G=0): -2.5617 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3181 2.00000
2 -23.8480 2.00000
3 -23.6828 2.00000
4 -23.1759 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.006 -0.008 -0.047 0.052 -10.362 0.063 -0.069 12.811
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 450.78015 1281.25326 -588.49101 -37.99732 -91.07959 -568.38494
Hartree 1083.68686 1717.66522 309.89660 -35.12821 -63.55612 -376.41609
E(xc) -204.21147 -203.78986 -204.98581 -0.01623 0.03322 -0.44709
Local -2107.08924 -3558.03688 -316.13563 73.33719 154.62212 929.72032
n-local 15.72805 14.61569 15.60170 1.67713 -1.57431 0.29158
augment 7.14257 6.88613 7.94181 -0.22243 0.18402 0.48964
Kinetic 739.90473 735.20322 766.11518 -4.72617 2.33947 16.05404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5252956 1.3298438 -2.5240975 -3.0760388 0.9688076 1.3074607
in kB -10.4546806 2.1306457 -4.0440518 -4.9283596 1.5522016 2.0947838
external PRESSURE = -4.1226956 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
-----------------------------------------------------------------------------------------------
-.508E+02 0.186E+03 0.752E+02 0.532E+02 -.201E+03 -.843E+02 -.231E+01 0.150E+02 0.904E+01 0.961E-04 -.318E-03 -.518E-04
-.188E+03 -.667E+02 -.119E+01 0.201E+03 0.728E+02 0.140E+02 -.129E+02 -.609E+01 -.129E+02 -.275E-03 0.206E-03 -.124E-03
0.130E+03 0.677E+02 -.168E+03 -.138E+03 -.734E+02 0.186E+03 0.798E+01 0.613E+01 -.175E+02 -.950E-04 0.167E-03 0.202E-03
0.148E+03 -.115E+03 0.979E+02 -.165E+03 0.120E+03 -.117E+03 0.175E+02 -.533E+01 0.193E+02 0.336E-03 0.235E-03 0.140E-03
0.975E+02 0.154E+03 -.515E+01 -.999E+02 -.157E+03 0.549E+01 0.235E+01 0.295E+01 -.404E+00 0.122E-04 -.130E-03 0.604E-04
-.167E+03 0.804E+02 0.594E+02 0.170E+03 -.803E+02 -.601E+02 -.343E+01 -.178E+00 0.771E+00 -.687E-05 -.185E-03 -.357E-04
0.952E+02 -.909E+02 -.136E+03 -.944E+02 0.929E+02 0.140E+03 -.473E+00 -.187E+01 -.349E+01 0.452E-04 0.561E-04 0.147E-03
-.523E+02 -.154E+03 0.842E+02 0.573E+02 0.155E+03 -.889E+02 -.552E+01 -.101E+01 0.462E+01 -.132E-03 0.218E-03 -.341E-04
0.717E+01 0.412E+02 -.321E+02 -.698E+01 -.439E+02 0.344E+02 -.904E-01 0.245E+01 -.217E+01 -.376E-05 -.475E-04 0.140E-04
0.398E+02 0.230E+02 0.311E+02 -.421E+02 -.236E+02 -.335E+02 0.221E+01 0.637E+00 0.223E+01 0.122E-04 -.300E-04 0.474E-05
-.270E+02 0.130E+02 0.484E+02 0.279E+02 -.135E+02 -.516E+02 -.886E+00 0.291E+00 0.311E+01 0.814E-05 -.255E-04 -.344E-04
-.452E+02 0.180E+02 -.245E+02 0.478E+02 -.189E+02 0.269E+02 -.234E+01 0.712E+00 -.221E+01 0.689E-05 -.120E-04 0.124E-04
0.452E+02 -.172E+02 -.255E+02 -.479E+02 0.181E+02 0.262E+02 0.286E+01 -.579E+00 -.114E+01 0.263E-04 0.460E-06 0.502E-04
-.168E+02 -.250E+02 -.490E+02 0.189E+02 0.260E+02 0.511E+02 -.211E+01 -.128E+01 -.192E+01 -.190E-04 0.273E-04 0.240E-04
-.121E+02 -.356E+02 -.812E+01 0.151E+02 0.380E+02 0.920E+01 -.386E+01 -.218E+01 -.130E+01 0.513E-05 0.175E-04 0.432E-05
-.176E+01 -.208E+02 0.521E+02 0.127E+01 0.213E+02 -.552E+02 0.374E+00 -.674E+00 0.310E+01 0.529E-05 0.425E-04 -.210E-05
-.346E+02 -.392E+02 -.480E+01 0.359E+02 0.412E+02 0.598E+01 -.214E+01 -.196E+01 -.761E+00 -.773E-04 0.291E-04 -.247E-04
0.305E+02 -.276E+02 0.700E+01 -.338E+02 0.264E+02 -.793E+01 0.409E+01 0.211E+01 0.117E+01 0.521E-04 0.319E-04 0.188E-04
-----------------------------------------------------------------------------------------------
-.125E+01 -.918E+01 0.458E+00 -.284E-13 0.355E-14 -.613E-13 0.127E+01 0.916E+01 -.460E+00 -.379E-05 0.283E-03 0.371E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74546 2.31360 4.90788 0.165846 0.089347 -0.091740
5.78874 4.81706 4.86900 -0.068428 -0.049777 -0.092503
2.88137 3.50440 6.50779 0.093777 0.345145 -0.028161
3.29607 5.77382 5.01393 0.874858 -0.351842 0.064933
3.29237 2.17398 5.65235 -0.060610 -0.300662 -0.070247
6.08153 3.22912 4.62407 -0.209034 -0.040790 0.054350
2.83984 5.14789 6.49466 0.299171 0.127577 0.125964
4.90424 6.14057 4.48680 -0.544649 -0.232052 -0.077669
3.34250 1.06941 6.62311 0.092162 -0.230948 0.172770
2.27045 1.89229 4.61709 -0.073605 0.070328 -0.131260
6.48597 3.07772 3.21299 0.072426 -0.220626 -0.183148
7.12858 2.89038 5.59823 0.244322 -0.234130 0.108577
1.46148 5.46044 6.99269 0.130311 0.227603 -0.460920
3.84946 5.74311 7.41753 -0.022196 -0.201863 0.237728
3.88538 8.11568 5.26088 -0.844485 0.268776 -0.220108
4.72072 6.43017 3.04099 -0.116341 -0.205797 -0.068255
5.91109 7.18281 4.93493 -0.838196 0.014367 0.420080
3.21562 7.76273 5.05563 0.804670 0.925344 0.239608
-----------------------------------------------------------------------------------
total drift: 0.017347 -0.020949 -0.001674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4079095023 eV
energy without entropy= -90.4213898068 energy(sigma->0) = -90.41240294
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.238 2.981 0.005 4.224
3 1.238 2.975 0.005 4.217
4 1.247 2.921 0.006 4.174
5 0.674 0.968 0.315 1.957
6 0.676 0.968 0.314 1.958
7 0.672 0.949 0.294 1.914
8 0.670 0.918 0.274 1.862
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.152 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.149 0.001 0.000 0.151
--------------------------------------------------
tot 9.17 15.66 1.22 26.05
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 157.658
User time (sec): 156.898
System time (sec): 0.760
Elapsed time (sec): 157.770
Maximum memory used (kb): 896320.
Average memory used (kb): N/A
Minor page faults: 143791
Major page faults: 0
Voluntary context switches: 2661