./iterations/neb0_image08_iter72_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 2024.09.29 23:50:12
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- 6 1.64 5 1.64
2 0.557 0.459 0.402- 8 1.64 6 1.64
3 0.331 0.354 0.675- 5 1.64 7 1.65
4 0.367 0.586 0.544- 7 1.64 8 1.64
5 0.334 0.221 0.578- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.602 0.307 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.298 0.515 0.675- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.101 0.665- 5 1.48
10 0.218 0.225 0.486- 5 1.48
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.316 0.559- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.573 0.799- 7 1.49
15 0.333 0.839 0.416- 18 0.75
16 0.473 0.684 0.332- 8 1.48
17 0.607 0.670 0.539- 8 1.49
18 0.317 0.817 0.486- 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)
0.471853970 0.217772870 0.488757150
0.556534890 0.458771770 0.401639310
0.330642070 0.353926820 0.674867370
0.367067570 0.586156020 0.543549770
0.334080870 0.221119920 0.578121150
0.601973670 0.306819460 0.443962890
0.298362980 0.515377790 0.674794830
0.503603190 0.604701300 0.453989470
0.330809140 0.101478400 0.665232510
0.218278790 0.225233260 0.485546390
0.662997060 0.244101940 0.324382320
0.696209930 0.316384090 0.558637970
0.151740340 0.537707650 0.665025910
0.355861260 0.573042650 0.799401530
0.333169680 0.838705240 0.415550060
0.472998510 0.683943330 0.332369140
0.606741130 0.670258500 0.539340680
0.317161090 0.817016950 0.485889530
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)
0.47185397 0.21777287 0.48875715
0.55653489 0.45877177 0.40163931
0.33064207 0.35392682 0.67486737
0.36706757 0.58615602 0.54354977
0.33408087 0.22111992 0.57812115
0.60197367 0.30681946 0.44396289
0.29836298 0.51537779 0.67479483
0.50360319 0.60470130 0.45398947
0.33080914 0.10147840 0.66523251
0.21827879 0.22523326 0.48554639
0.66299706 0.24410194 0.32438232
0.69620993 0.31638409 0.55863797
0.15174034 0.53770765 0.66502591
0.35586126 0.57304265 0.79940153
0.33316968 0.83870524 0.41555006
0.47299851 0.68394333 0.33236914
0.60674113 0.67025850 0.53934068
0.31716109 0.81701695 0.48588953
position of ions in cartesian coordinates (Angst):
4.71853970 2.17772870 4.88757150
5.56534890 4.58771770 4.01639310
3.30642070 3.53926820 6.74867370
3.67067570 5.86156020 5.43549770
3.34080870 2.21119920 5.78121150
6.01973670 3.06819460 4.43962890
2.98362980 5.15377790 6.74794830
5.03603190 6.04701300 4.53989470
3.30809140 1.01478400 6.65232510
2.18278790 2.25233260 4.85546390
6.62997060 2.44101940 3.24382320
6.96209930 3.16384090 5.58637970
1.51740340 5.37707650 6.65025910
3.55861260 5.73042650 7.99401530
3.33169680 8.38705240 4.15550060
4.72998510 6.83943330 3.32369140
6.06741130 6.70258500 5.39340680
3.17161090 8.17016950 4.85889530
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3767314E+03 (-0.1428463E+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 = 1106.56893273
-Hartree energ DENC = -2896.45885159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27110581
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00621642
eigenvalues EBANDS = -266.38083352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.73138783 eV
energy without entropy = 376.72517141 energy(sigma->0) = 376.72931569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3728689E+03 (-0.3592728E+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 = 1106.56893273
-Hartree energ DENC = -2896.45885159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27110581
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00479780
eigenvalues EBANDS = -639.24829838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86250436 eV
energy without entropy = 3.85770656 energy(sigma->0) = 3.86090509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1007117E+03 (-0.1003818E+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 = 1106.56893273
-Hartree energ DENC = -2896.45885159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27110581
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01521479
eigenvalues EBANDS = -739.97044172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.84922200 eV
energy without entropy = -96.86443679 energy(sigma->0) = -96.85429360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4297442E+01 (-0.4287664E+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 = 1106.56893273
-Hartree energ DENC = -2896.45885159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27110581
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01988963
eigenvalues EBANDS = -744.27255874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14666417 eV
energy without entropy = -101.16655381 energy(sigma->0) = -101.15329405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8390536E-01 (-0.8386870E-01)
number of electron 49.9999950 magnetization
augmentation part 2.6991564 magnetization
Broyden mixing:
rms(total) = 0.22780E+01 rms(broyden)= 0.22771E+01
rms(prec ) = 0.27797E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -2896.45885159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27110581
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01949363
eigenvalues EBANDS = -744.35606810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23056954 eV
energy without entropy = -101.25006316 energy(sigma->0) = -101.23706741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8650658E+01 (-0.3082692E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1322423 magnetization
Broyden mixing:
rms(total) = 0.11934E+01 rms(broyden)= 0.11930E+01
rms(prec ) = 0.13260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
1.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -2998.56942912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07770268
PAW double counting = 3169.64911154 -3108.04514548
entropy T*S EENTRO = 0.01846552
eigenvalues EBANDS = -638.91470042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57991135 eV
energy without entropy = -92.59837687 energy(sigma->0) = -92.58606652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8733231E+00 (-0.1698592E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0450876 magnetization
Broyden mixing:
rms(total) = 0.48139E+00 rms(broyden)= 0.48132E+00
rms(prec ) = 0.58598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1134 1.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3025.51339382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26426696
PAW double counting = 4910.45474203 -4848.98292273
entropy T*S EENTRO = 0.01611230
eigenvalues EBANDS = -613.14947694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70658827 eV
energy without entropy = -91.72270057 energy(sigma->0) = -91.71195904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3809980E+00 (-0.5549228E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0646667 magnetization
Broyden mixing:
rms(total) = 0.16274E+00 rms(broyden)= 0.16273E+00
rms(prec ) = 0.22285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1925 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3041.36832590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56240043
PAW double counting = 5688.66200163 -5627.20217043
entropy T*S EENTRO = 0.01461887
eigenvalues EBANDS = -598.19819876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32559023 eV
energy without entropy = -91.34020910 energy(sigma->0) = -91.33046319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8421932E-01 (-0.1309145E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0667842 magnetization
Broyden mixing:
rms(total) = 0.42580E-01 rms(broyden)= 0.42557E-01
rms(prec ) = 0.86906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
2.4694 1.0968 1.0968 1.7272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3057.28974824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56110464
PAW double counting = 5996.98234686 -5935.57643013
entropy T*S EENTRO = 0.01452614
eigenvalues EBANDS = -583.13725411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24137091 eV
energy without entropy = -91.25589705 energy(sigma->0) = -91.24621296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9512473E-02 (-0.4830005E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0558531 magnetization
Broyden mixing:
rms(total) = 0.31162E-01 rms(broyden)= 0.31149E-01
rms(prec ) = 0.54135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6557
2.5058 2.5058 0.9486 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3067.74760195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96849726
PAW double counting = 6011.83721047 -5950.44667648
entropy T*S EENTRO = 0.01486359
eigenvalues EBANDS = -573.06223525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23185844 eV
energy without entropy = -91.24672203 energy(sigma->0) = -91.23681297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4847445E-02 (-0.1511273E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0639255 magnetization
Broyden mixing:
rms(total) = 0.16357E-01 rms(broyden)= 0.16348E-01
rms(prec ) = 0.31054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
2.8281 2.0025 2.0025 0.9397 1.1477 1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3068.82164389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85419410
PAW double counting = 5919.02063744 -5857.57936716
entropy T*S EENTRO = 0.01479008
eigenvalues EBANDS = -571.92940038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23670588 eV
energy without entropy = -91.25149596 energy(sigma->0) = -91.24163591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2822676E-02 (-0.3191295E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0646292 magnetization
Broyden mixing:
rms(total) = 0.13221E-01 rms(broyden)= 0.13221E-01
rms(prec ) = 0.21115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8068
3.7309 2.6038 1.9801 0.9687 1.0583 1.1529 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3071.79993320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95463953
PAW double counting = 5942.00283495 -5880.55889016
entropy T*S EENTRO = 0.01473531
eigenvalues EBANDS = -569.05699891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23952856 eV
energy without entropy = -91.25426387 energy(sigma->0) = -91.24444033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3963234E-02 (-0.2500792E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0606183 magnetization
Broyden mixing:
rms(total) = 0.50026E-02 rms(broyden)= 0.49956E-02
rms(prec ) = 0.91573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8455
4.3917 2.5231 2.2202 1.3498 0.9724 1.0189 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3073.61552057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98341101
PAW double counting = 5948.42867927 -5886.98942022
entropy T*S EENTRO = 0.01480264
eigenvalues EBANDS = -567.26952784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24349180 eV
energy without entropy = -91.25829443 energy(sigma->0) = -91.24842601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2975910E-02 (-0.4880804E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0606681 magnetization
Broyden mixing:
rms(total) = 0.35540E-02 rms(broyden)= 0.35529E-02
rms(prec ) = 0.57861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9864
5.7612 2.7318 2.4638 1.6653 0.9148 1.0761 1.0761 1.0943 1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3074.14494615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98968247
PAW double counting = 5953.72536873 -5892.28604472
entropy T*S EENTRO = 0.01482964
eigenvalues EBANDS = -566.74944160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24646770 eV
energy without entropy = -91.26129734 energy(sigma->0) = -91.25141092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2212921E-02 (-0.1980237E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0605142 magnetization
Broyden mixing:
rms(total) = 0.32592E-02 rms(broyden)= 0.32590E-02
rms(prec ) = 0.44336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9810
6.2535 2.7698 2.3572 1.9765 1.1748 1.1748 0.9438 0.9438 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3074.37346676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99141247
PAW double counting = 5954.08409817 -5892.64650423
entropy T*S EENTRO = 0.01482087
eigenvalues EBANDS = -566.52312507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24868063 eV
energy without entropy = -91.26350150 energy(sigma->0) = -91.25362092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9820208E-03 (-0.2474046E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0617571 magnetization
Broyden mixing:
rms(total) = 0.16067E-02 rms(broyden)= 0.16046E-02
rms(prec ) = 0.23299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
6.8988 3.2013 2.5289 2.0114 1.2880 0.9388 0.9388 1.1476 1.1476 1.0816
1.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3074.14878197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97506036
PAW double counting = 5945.58749172 -5884.14667912
entropy T*S EENTRO = 0.01479656
eigenvalues EBANDS = -566.73563412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24966265 eV
energy without entropy = -91.26445920 energy(sigma->0) = -91.25459483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.4109443E-03 (-0.3302350E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0617118 magnetization
Broyden mixing:
rms(total) = 0.13855E-02 rms(broyden)= 0.13854E-02
rms(prec ) = 0.17645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0935
7.2817 3.7055 2.6402 2.3113 1.8481 1.1775 1.1775 1.1111 1.1111 0.9428
0.9428 0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3074.16311681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97571136
PAW double counting = 5946.56962687 -5885.12936708
entropy T*S EENTRO = 0.01480928
eigenvalues EBANDS = -566.72182113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25007359 eV
energy without entropy = -91.26488287 energy(sigma->0) = -91.25501002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2445880E-03 (-0.4787703E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0613546 magnetization
Broyden mixing:
rms(total) = 0.70608E-03 rms(broyden)= 0.70552E-03
rms(prec ) = 0.90082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0501
7.4104 4.1754 2.5250 2.5250 1.8294 1.1346 1.1346 1.0524 1.0524 0.9339
0.9339 0.9720 0.9720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3074.15529875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97607572
PAW double counting = 5947.54846754 -5886.10858436
entropy T*S EENTRO = 0.01481920
eigenvalues EBANDS = -566.72988145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25031818 eV
energy without entropy = -91.26513738 energy(sigma->0) = -91.25525791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2936738E-04 (-0.4488055E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0613447 magnetization
Broyden mixing:
rms(total) = 0.33628E-03 rms(broyden)= 0.33618E-03
rms(prec ) = 0.43899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0483
7.6372 4.3237 2.6443 2.4101 1.8621 1.2433 1.2433 1.1418 1.1418 0.9606
0.9926 0.9926 1.0412 1.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3074.14580104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97556538
PAW double counting = 5947.48405506 -5886.04415538
entropy T*S EENTRO = 0.01480981
eigenvalues EBANDS = -566.73890530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25034755 eV
energy without entropy = -91.26515736 energy(sigma->0) = -91.25528415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3775217E-04 (-0.1080852E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0613316 magnetization
Broyden mixing:
rms(total) = 0.48292E-03 rms(broyden)= 0.48262E-03
rms(prec ) = 0.61663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0678
7.8462 4.7339 2.7076 2.7076 1.9242 1.9242 0.9589 0.9589 1.1512 1.1512
1.1118 1.1118 0.9298 0.9298 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3074.15048677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97596725
PAW double counting = 5947.86602407 -5886.42621625
entropy T*S EENTRO = 0.01480205
eigenvalues EBANDS = -566.73455957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25038530 eV
energy without entropy = -91.26518735 energy(sigma->0) = -91.25531931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1596610E-04 (-0.2549690E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0613261 magnetization
Broyden mixing:
rms(total) = 0.34093E-03 rms(broyden)= 0.34090E-03
rms(prec ) = 0.43183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0248
7.9194 4.8434 2.8894 2.5629 1.9723 1.9723 1.0747 1.0747 1.1301 1.1301
1.0999 1.0999 0.9414 0.9414 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3074.15158961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97604795
PAW double counting = 5948.21084333 -5886.77108997
entropy T*S EENTRO = 0.01480718
eigenvalues EBANDS = -566.73350407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25040126 eV
energy without entropy = -91.26520845 energy(sigma->0) = -91.25533699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2467707E-05 (-0.3387322E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0613261 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.56893273
-Hartree energ DENC = -3074.15670574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97636248
PAW double counting = 5948.42564446 -5886.98596311
entropy T*S EENTRO = 0.01481263
eigenvalues EBANDS = -566.72863838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25040373 eV
energy without entropy = -91.26521637 energy(sigma->0) = -91.25534128
--------------------------------------------------------------------------------------------------------
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 -79.6895 2 -79.6801 3 -79.7305 4 -79.7234 5 -93.1181
6 -93.1013 7 -93.1741 8 -93.1114 9 -39.7070 10 -39.6670
11 -39.7093 12 -39.6455 13 -39.7245 14 -39.7278 15 -40.3273
16 -39.6631 17 -39.6689 18 -40.3510
E-fermi : -5.7414 XC(G=0): -2.5803 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3462 2.00000
2 -23.8135 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.567 0.056 0.027 -0.004 -0.070 -0.034 0.005
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-0.021 0.027 0.012 -10.252 0.063 -0.016 12.665 -0.084
0.003 -0.004 -0.038 0.063 -10.344 0.051 -0.084 12.787
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.052 -0.085 0.411 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 72.05016 1257.90908 -223.39242 -74.09012 -49.73933 -724.71590
Hartree 785.25258 1708.66112 580.23238 -56.70984 -37.16639 -470.91132
E(xc) -204.79626 -204.17934 -204.85810 -0.08309 -0.07152 -0.62390
Local -1438.15747 -3527.63258 -941.16613 130.17201 84.63752 1171.70379
n-local 15.35825 14.70895 15.23394 0.15945 0.28819 0.48308
augment 7.61968 6.97347 7.82367 0.01256 0.01779 0.77823
Kinetic 753.02464 734.67098 755.71667 0.07357 1.91491 23.11771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1153589 -1.3552764 -2.8769453 -0.4654739 -0.1188526 -0.1683131
in kB -3.3891801 -2.1713931 -4.6093765 -0.7457718 -0.1904230 -0.2696675
external PRESSURE = -3.3899832 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.194E+03 0.651E+02 0.373E+02 -.212E+03 -.739E+02 -.129E+01 0.178E+02 0.873E+01 0.568E-04 -.610E-03 -.211E-03
-.118E+03 -.427E+02 0.170E+03 0.119E+03 0.436E+02 -.189E+03 -.131E+01 -.986E+00 0.190E+02 0.113E-04 0.158E-03 -.833E-04
0.680E+02 0.623E+02 -.194E+03 -.624E+02 -.678E+02 0.213E+03 -.561E+01 0.557E+01 -.188E+02 0.671E-04 -.330E-05 0.520E-03
0.978E+02 -.153E+03 0.125E+02 -.111E+03 0.163E+03 -.208E+02 0.132E+02 -.998E+01 0.833E+01 0.500E-04 0.200E-03 0.288E-04
0.117E+03 0.141E+03 -.160E+02 -.120E+03 -.144E+03 0.158E+02 0.284E+01 0.201E+01 0.186E+00 0.666E-03 0.256E-03 -.926E-04
-.172E+03 0.760E+02 0.401E+02 0.175E+03 -.767E+02 -.398E+02 -.314E+01 0.711E+00 -.337E+00 -.584E-03 -.633E-03 0.237E-03
0.109E+03 -.854E+02 -.138E+03 -.111E+03 0.869E+02 0.140E+03 0.169E+01 -.161E+01 -.203E+01 0.199E-03 -.367E-03 -.101E-04
-.811E+02 -.154E+03 0.565E+02 0.830E+02 0.157E+03 -.573E+02 -.184E+01 -.255E+01 0.691E+00 -.204E-03 0.181E-03 0.157E-03
0.109E+02 0.416E+02 -.294E+02 -.109E+02 -.443E+02 0.314E+02 0.734E-01 0.262E+01 -.191E+01 0.778E-05 -.390E-04 0.165E-04
0.464E+02 0.149E+02 0.269E+02 -.489E+02 -.149E+02 -.290E+02 0.249E+01 -.809E-01 0.200E+01 0.445E-05 -.440E-05 -.201E-05
-.315E+02 0.242E+02 0.393E+02 0.329E+02 -.257E+02 -.419E+02 -.133E+01 0.136E+01 0.262E+01 0.615E-05 -.511E-04 -.450E-04
-.459E+02 0.674E+01 -.295E+02 0.480E+02 -.658E+01 0.320E+02 -.200E+01 -.207E+00 -.244E+01 0.174E-04 -.913E-05 0.486E-04
0.516E+02 -.142E+02 -.105E+02 -.548E+02 0.147E+02 0.103E+02 0.315E+01 -.481E+00 0.217E+00 -.245E-04 -.146E-04 0.463E-04
-.608E+01 -.237E+02 -.489E+02 0.730E+01 0.249E+02 0.515E+02 -.123E+01 -.123E+01 -.267E+01 0.176E-04 0.118E-04 0.429E-04
0.679E+01 -.198E+02 0.300E+02 -.584E+01 0.214E+02 -.346E+02 -.104E+01 -.143E+01 0.471E+01 0.439E-04 0.274E-04 0.355E-04
0.304E+00 -.320E+02 0.434E+02 -.945E+00 0.336E+02 -.460E+02 0.660E+00 -.172E+01 0.265E+01 0.876E-05 0.604E-04 -.297E-04
-.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.215E+02 -.217E+01 -.139E+01 -.180E+01 -.135E-04 0.309E-04 0.215E-04
0.177E+02 -.148E+02 -.128E+02 -.189E+02 0.135E+02 0.174E+02 0.110E+01 0.148E+01 -.469E+01 0.488E-04 0.298E-04 0.223E-04
-----------------------------------------------------------------------------------------------
-.427E+01 -.988E+01 -.145E+02 0.746E-13 -.888E-14 -.320E-13 0.428E+01 0.989E+01 0.145E+02 0.378E-03 -.776E-03 0.703E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71854 2.17773 4.88757 -0.051749 -0.102779 0.016798
5.56535 4.58772 4.01639 0.099878 -0.042985 -0.055782
3.30642 3.53927 6.74867 -0.019417 0.097102 0.139971
3.67068 5.86156 5.43550 -0.042448 -0.016084 0.028021
3.34081 2.21120 5.78121 0.017846 -0.045186 -0.027092
6.01974 3.06819 4.43963 0.047898 0.080232 -0.018176
2.98363 5.15378 6.74795 0.015464 -0.046423 -0.025565
5.03603 6.04701 4.53989 0.041052 0.039829 -0.075355
3.30809 1.01478 6.65233 0.024359 -0.064733 0.045624
2.18279 2.25233 4.85546 -0.092529 -0.019344 -0.084864
6.62997 2.44102 3.24382 0.010617 -0.065803 0.001614
6.96210 3.16384 5.58638 0.077887 -0.047911 0.033824
1.51740 5.37708 6.65026 -0.012954 0.002672 0.012856
3.55861 5.73043 7.99402 -0.012280 -0.034284 -0.012192
3.33170 8.38705 4.15550 -0.088433 0.146816 0.107344
4.72999 6.83943 3.32369 0.019018 -0.054509 0.036599
6.06741 6.70259 5.39341 0.039473 -0.010101 -0.021778
3.17161 8.17017 4.85890 -0.073683 0.183492 -0.101848
-----------------------------------------------------------------------------------
total drift: 0.010071 0.007089 0.009083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2504037317 eV
energy without entropy= -91.2652163651 energy(sigma->0) = -91.25534128
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.236 2.977 0.005 4.219
3 1.237 2.972 0.005 4.214
4 1.236 2.977 0.005 4.218
5 0.674 0.961 0.307 1.942
6 0.673 0.962 0.309 1.944
7 0.673 0.957 0.306 1.936
8 0.674 0.960 0.308 1.941
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.222
User time (sec): 157.386
System time (sec): 0.836
Elapsed time (sec): 158.377
Maximum memory used (kb): 886004.
Average memory used (kb): N/A
Minor page faults: 180873
Major page faults: 0
Voluntary context switches: 2197