iterations/neb0_image04_iter43_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 22:28:35
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 0.470 0.230 0.483- 5 1.63 6 1.64
2 0.524 0.476 0.400- 6 1.64 8 1.66
3 0.333 0.373 0.660- 7 1.62 5 1.64
4 0.335 0.615 0.577- 18 0.97 7 1.64
5 0.333 0.235 0.571- 9 1.48 10 1.48 1 1.63 3 1.64
6 0.590 0.332 0.438- 11 1.47 12 1.47 2 1.64 1 1.64
7 0.278 0.521 0.699- 14 1.50 13 1.50 3 1.62 4 1.64
8 0.521 0.642 0.403- 16 1.48 17 1.49 15 1.52 2 1.66
9 0.331 0.120 0.664- 5 1.48
10 0.214 0.233 0.482- 5 1.48
11 0.656 0.262 0.327- 6 1.47
12 0.687 0.340 0.548- 6 1.47
13 0.128 0.525 0.704- 7 1.50
14 0.340 0.564 0.828- 7 1.50
15 0.394 0.726 0.403- 8 1.52
16 0.572 0.687 0.272- 8 1.48
17 0.592 0.688 0.527- 8 1.49
18 0.312 0.704 0.547- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469606020 0.229574440 0.482534920
0.523531100 0.476131140 0.399663580
0.333216760 0.372900490 0.660214660
0.334856890 0.615004250 0.577228340
0.333096100 0.234968240 0.570794380
0.589667990 0.331541970 0.437870570
0.278356510 0.520795950 0.698602610
0.521129420 0.642461580 0.403446600
0.331115540 0.119958860 0.663838960
0.214453760 0.233120410 0.481660960
0.655834950 0.261746580 0.326845430
0.687174680 0.339684790 0.548034380
0.128180910 0.525404190 0.703699220
0.340175520 0.564153090 0.828361660
0.393910180 0.725709620 0.402752440
0.572056150 0.687289960 0.272310750
0.591757590 0.688120290 0.526511690
0.311966060 0.703952140 0.546686870
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)
0.46960602 0.22957444 0.48253492
0.52353110 0.47613114 0.39966358
0.33321676 0.37290049 0.66021466
0.33485689 0.61500425 0.57722834
0.33309610 0.23496824 0.57079438
0.58966799 0.33154197 0.43787057
0.27835651 0.52079595 0.69860261
0.52112942 0.64246158 0.40344660
0.33111554 0.11995886 0.66383896
0.21445376 0.23312041 0.48166096
0.65583495 0.26174658 0.32684543
0.68717468 0.33968479 0.54803438
0.12818091 0.52540419 0.70369922
0.34017552 0.56415309 0.82836166
0.39391018 0.72570962 0.40275244
0.57205615 0.68728996 0.27231075
0.59175759 0.68812029 0.52651169
0.31196606 0.70395214 0.54668687
position of ions in cartesian coordinates (Angst):
4.69606020 2.29574440 4.82534920
5.23531100 4.76131140 3.99663580
3.33216760 3.72900490 6.60214660
3.34856890 6.15004250 5.77228340
3.33096100 2.34968240 5.70794380
5.89667990 3.31541970 4.37870570
2.78356510 5.20795950 6.98602610
5.21129420 6.42461580 4.03446600
3.31115540 1.19958860 6.63838960
2.14453760 2.33120410 4.81660960
6.55834950 2.61746580 3.26845430
6.87174680 3.39684790 5.48034380
1.28180910 5.25404190 7.03699220
3.40175520 5.64153090 8.28361660
3.93910180 7.25709620 4.02752440
5.72056150 6.87289960 2.72310750
5.91757590 6.88120290 5.26511690
3.11966060 7.03952140 5.46686870
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4061 (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) : 0.3728235E+03 (-0.1432799E+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 = 1076.24380025
-Hartree energ DENC = -2865.99537944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42536176
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01259436
eigenvalues EBANDS = -270.56251946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.82348674 eV
energy without entropy = 372.83608110 energy(sigma->0) = 372.82768486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3681160E+03 (-0.3561503E+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 = 1076.24380025
-Hartree energ DENC = -2865.99537944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42536176
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00521674
eigenvalues EBANDS = -638.69634481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.70747249 eV
energy without entropy = 4.70225575 energy(sigma->0) = 4.70573357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9964439E+02 (-0.9929780E+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 = 1076.24380025
-Hartree energ DENC = -2865.99537944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42536176
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03246501
eigenvalues EBANDS = -738.36797817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.93691260 eV
energy without entropy = -94.96937761 energy(sigma->0) = -94.94773427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4674071E+01 (-0.4654690E+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 = 1076.24380025
-Hartree energ DENC = -2865.99537944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42536176
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03232000
eigenvalues EBANDS = -743.04190443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.61098386 eV
energy without entropy = -99.64330386 energy(sigma->0) = -99.62175720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9148558E-01 (-0.9144644E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6882969 magnetization
Broyden mixing:
rms(total) = 0.22450E+01 rms(broyden)= 0.22440E+01
rms(prec ) = 0.27527E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -2865.99537944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42536176
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03213381
eigenvalues EBANDS = -743.13320381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.70246944 eV
energy without entropy = -99.73460325 energy(sigma->0) = -99.71318071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8606013E+01 (-0.3010863E+01)
number of electron 49.9999992 magnetization
augmentation part 2.1327482 magnetization
Broyden mixing:
rms(total) = 0.11711E+01 rms(broyden)= 0.11707E+01
rms(prec ) = 0.13071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
1.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -2969.31205401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.09389019
PAW double counting = 3129.67786345 -3068.11230864
entropy T*S EENTRO = 0.03386962
eigenvalues EBANDS = -636.35666884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09645678 eV
energy without entropy = -91.13032640 energy(sigma->0) = -91.10774665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8668652E+00 (-0.1779774E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0405610 magnetization
Broyden mixing:
rms(total) = 0.48442E+00 rms(broyden)= 0.48435E+00
rms(prec ) = 0.59369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.1293 1.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -2996.96440797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22172832
PAW double counting = 4801.25309300 -4739.83357812
entropy T*S EENTRO = 0.03905197
eigenvalues EBANDS = -609.82443020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22959156 eV
energy without entropy = -90.26864353 energy(sigma->0) = -90.24260888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4026479E+00 (-0.5715896E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0649341 magnetization
Broyden mixing:
rms(total) = 0.16937E+00 rms(broyden)= 0.16935E+00
rms(prec ) = 0.23501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
2.1588 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3012.37861242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45293014
PAW double counting = 5537.03478443 -5475.62290146
entropy T*S EENTRO = 0.03392970
eigenvalues EBANDS = -595.22602554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82694370 eV
energy without entropy = -89.86087340 energy(sigma->0) = -89.83825360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9072929E-01 (-0.1355841E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0656503 magnetization
Broyden mixing:
rms(total) = 0.51542E-01 rms(broyden)= 0.51500E-01
rms(prec ) = 0.10041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
2.2482 1.1207 1.1207 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3028.30933944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43166845
PAW double counting = 5825.33793088 -5763.98021525
entropy T*S EENTRO = 0.03707754
eigenvalues EBANDS = -580.13228804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73621441 eV
energy without entropy = -89.77329194 energy(sigma->0) = -89.74857358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1023271E-01 (-0.1769937E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0616699 magnetization
Broyden mixing:
rms(total) = 0.32229E-01 rms(broyden)= 0.32220E-01
rms(prec ) = 0.69765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
2.3171 1.8284 1.0669 1.0669 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3033.16440275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64415761
PAW double counting = 5853.32192160 -5791.97218141
entropy T*S EENTRO = 0.03529288
eigenvalues EBANDS = -575.46972107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72598170 eV
energy without entropy = -89.76127458 energy(sigma->0) = -89.73774599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3456562E-03 (-0.1644943E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0598002 magnetization
Broyden mixing:
rms(total) = 0.20353E-01 rms(broyden)= 0.20338E-01
rms(prec ) = 0.43223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.3732 2.3732 1.0865 1.0865 0.7749 0.7749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3039.26530115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82668396
PAW double counting = 5841.18693049 -5779.82039161
entropy T*S EENTRO = 0.03493486
eigenvalues EBANDS = -569.56744404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72563604 eV
energy without entropy = -89.76057091 energy(sigma->0) = -89.73728100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2473494E-02 (-0.2163185E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0594041 magnetization
Broyden mixing:
rms(total) = 0.12010E-01 rms(broyden)= 0.12003E-01
rms(prec ) = 0.28409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
2.5693 2.5693 1.1922 1.1922 0.9122 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3041.35112337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85982737
PAW double counting = 5823.63549509 -5762.25539802
entropy T*S EENTRO = 0.03541138
eigenvalues EBANDS = -567.53127344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72810954 eV
energy without entropy = -89.76352092 energy(sigma->0) = -89.73991333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4161639E-02 (-0.3658660E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0621930 magnetization
Broyden mixing:
rms(total) = 0.10118E-01 rms(broyden)= 0.10112E-01
rms(prec ) = 0.19080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
3.0477 2.5527 1.5863 1.1040 1.1040 0.8833 0.8573 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3043.08895939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87168548
PAW double counting = 5807.50596142 -5746.10967347
entropy T*S EENTRO = 0.03507871
eigenvalues EBANDS = -565.82531537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73227118 eV
energy without entropy = -89.76734989 energy(sigma->0) = -89.74396408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3196148E-02 (-0.9433425E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0603527 magnetization
Broyden mixing:
rms(total) = 0.49488E-02 rms(broyden)= 0.49458E-02
rms(prec ) = 0.10859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
4.2912 2.5915 2.0765 1.1060 1.1060 1.0147 1.0147 0.8447 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3044.57498335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89981701
PAW double counting = 5806.84838266 -5745.45398748
entropy T*S EENTRO = 0.03531660
eigenvalues EBANDS = -564.36896421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73546733 eV
energy without entropy = -89.77078393 energy(sigma->0) = -89.74723953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.3298091E-02 (-0.7536019E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0598134 magnetization
Broyden mixing:
rms(total) = 0.39426E-02 rms(broyden)= 0.39386E-02
rms(prec ) = 0.66745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
4.6739 2.6155 2.2670 1.0325 1.0325 1.1410 1.1410 0.9120 0.8246 0.8246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3045.29272011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90373081
PAW double counting = 5808.36944057 -5746.97394596
entropy T*S EENTRO = 0.03508901
eigenvalues EBANDS = -563.65931118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73876542 eV
energy without entropy = -89.77385442 energy(sigma->0) = -89.75046175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.1659345E-02 (-0.1559050E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0601039 magnetization
Broyden mixing:
rms(total) = 0.18703E-02 rms(broyden)= 0.18697E-02
rms(prec ) = 0.38340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7747
5.7793 2.7117 2.3797 1.6442 1.1144 1.1144 1.1070 1.1070 0.9139 0.8251
0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3045.43492197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90232332
PAW double counting = 5808.43454366 -5747.03900971
entropy T*S EENTRO = 0.03511707
eigenvalues EBANDS = -563.51742857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74042476 eV
energy without entropy = -89.77554183 energy(sigma->0) = -89.75213045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1520809E-02 (-0.2847309E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0606469 magnetization
Broyden mixing:
rms(total) = 0.21398E-02 rms(broyden)= 0.21381E-02
rms(prec ) = 0.30254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
6.2037 2.9168 2.4520 1.8930 1.0562 1.0562 1.1311 1.1311 0.9447 0.9447
0.8335 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3045.46286813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89497168
PAW double counting = 5807.42900296 -5746.03307647
entropy T*S EENTRO = 0.03502367
eigenvalues EBANDS = -563.48395073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74194557 eV
energy without entropy = -89.77696924 energy(sigma->0) = -89.75362013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3987271E-03 (-0.3730806E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0604280 magnetization
Broyden mixing:
rms(total) = 0.10115E-02 rms(broyden)= 0.10112E-02
rms(prec ) = 0.14970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
6.6259 2.9888 2.2567 2.2567 1.1653 1.1653 1.1809 1.1809 1.2307 0.8358
0.8358 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3045.48265588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89512300
PAW double counting = 5808.58446676 -5747.18877664
entropy T*S EENTRO = 0.03504155
eigenvalues EBANDS = -563.46449454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74234430 eV
energy without entropy = -89.77738584 energy(sigma->0) = -89.75402481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3053700E-03 (-0.8774347E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0602080 magnetization
Broyden mixing:
rms(total) = 0.13026E-02 rms(broyden)= 0.13015E-02
rms(prec ) = 0.17185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8661
7.1101 3.7069 2.4305 2.4305 1.5821 1.0574 1.0574 1.0761 1.0761 0.8341
0.8341 0.8905 1.0201 1.0201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3045.46955843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89427871
PAW double counting = 5808.92153790 -5747.52567840
entropy T*S EENTRO = 0.03506603
eigenvalues EBANDS = -563.47724692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74264967 eV
energy without entropy = -89.77771569 energy(sigma->0) = -89.75433834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.9516745E-04 (-0.1091374E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0602642 magnetization
Broyden mixing:
rms(total) = 0.57609E-03 rms(broyden)= 0.57594E-03
rms(prec ) = 0.76748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8992
7.5655 4.0363 2.5241 2.4571 1.6908 1.1244 1.1244 1.1092 1.1092 0.8328
0.8328 0.8891 1.1116 1.0399 1.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3045.45941581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89380172
PAW double counting = 5809.01434709 -5747.61861359
entropy T*S EENTRO = 0.03505987
eigenvalues EBANDS = -563.48687557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74274483 eV
energy without entropy = -89.77780470 energy(sigma->0) = -89.75443146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5316288E-04 (-0.1797218E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0602978 magnetization
Broyden mixing:
rms(total) = 0.22650E-03 rms(broyden)= 0.22544E-03
rms(prec ) = 0.32033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8922
7.5854 4.4377 2.6175 2.4010 1.6599 1.0700 1.0700 1.5067 1.1083 1.1083
0.8325 0.8325 1.0905 1.0905 0.9254 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3045.45281650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89363673
PAW double counting = 5808.74504876 -5747.34936687
entropy T*S EENTRO = 0.03505153
eigenvalues EBANDS = -563.49330310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74279800 eV
energy without entropy = -89.77784953 energy(sigma->0) = -89.75448184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.2922494E-04 (-0.3788953E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0603144 magnetization
Broyden mixing:
rms(total) = 0.22779E-03 rms(broyden)= 0.22772E-03
rms(prec ) = 0.30197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9093
7.7627 4.6492 2.6741 2.1645 2.1645 1.9742 1.1149 1.1149 1.1184 1.1184
1.0920 1.0920 0.8328 0.8328 0.9602 0.9602 0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3045.44980145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89362518
PAW double counting = 5808.57647069 -5747.18076010
entropy T*S EENTRO = 0.03504769
eigenvalues EBANDS = -563.49636069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74282722 eV
energy without entropy = -89.77787491 energy(sigma->0) = -89.75450979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1375968E-04 (-0.1880162E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0603309 magnetization
Broyden mixing:
rms(total) = 0.80409E-04 rms(broyden)= 0.80323E-04
rms(prec ) = 0.11064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
7.8644 4.8955 2.8928 2.3894 2.3894 1.8751 1.1121 1.1121 1.3291 1.1065
1.1065 1.0853 1.0853 0.8336 0.8336 0.8939 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3045.44921877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89363032
PAW double counting = 5808.52858885 -5747.13284736
entropy T*S EENTRO = 0.03504790
eigenvalues EBANDS = -563.49699337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74284098 eV
energy without entropy = -89.77788888 energy(sigma->0) = -89.75452362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2849832E-05 (-0.1787889E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0603309 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.24380025
-Hartree energ DENC = -3045.45282683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89381772
PAW double counting = 5808.61088780 -5747.21521031
entropy T*S EENTRO = 0.03504951
eigenvalues EBANDS = -563.49351316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74284383 eV
energy without entropy = -89.77789334 energy(sigma->0) = -89.75452700
--------------------------------------------------------------------------------------------------------
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 -79.6523 2 -79.6680 3 -79.6864 4 -79.7666 5 -93.0949
6 -93.0334 7 -93.0138 8 -92.6991 9 -39.7317 10 -39.7135
11 -39.6768 12 -39.6623 13 -39.5248 14 -39.4231 15 -39.3633
16 -39.4325 17 -39.5376 18 -44.1014
E-fermi : -5.7364 XC(G=0): -2.6112 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4007 2.00000
2 -24.0644 2.00000
3 -23.6651 2.00000
4 -23.3307 2.00000
5 -14.2521 2.00000
6 -13.4877 2.00000
7 -12.8669 2.00000
8 -11.5283 2.00000
9 -10.5076 2.00000
10 -10.0753 2.00000
11 -9.4881 2.00000
12 -9.3790 2.00000
13 -8.9484 2.00000
14 -8.8035 2.00000
15 -8.3346 2.00000
16 -8.2365 2.00000
17 -7.9338 2.00000
18 -7.2687 2.00000
19 -7.1641 2.00000
20 -6.9969 2.00000
21 -6.8719 2.00000
22 -6.2628 2.00126
23 -6.0650 2.04217
24 -5.9253 2.03675
25 -5.8749 1.91469
26 -0.0207 0.00000
27 0.1546 0.00000
28 0.4425 0.00000
29 0.6389 0.00000
30 0.9505 0.00000
31 1.1487 0.00000
32 1.3452 0.00000
33 1.5186 0.00000
34 1.6050 0.00000
35 1.7477 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4010 2.00000
2 -24.0651 2.00000
3 -23.6656 2.00000
4 -23.3312 2.00000
5 -14.2524 2.00000
6 -13.4880 2.00000
7 -12.8673 2.00000
8 -11.5289 2.00000
9 -10.5065 2.00000
10 -10.0759 2.00000
11 -9.4906 2.00000
12 -9.3788 2.00000
13 -8.9483 2.00000
14 -8.8029 2.00000
15 -8.3350 2.00000
16 -8.2372 2.00000
17 -7.9350 2.00000
18 -7.2694 2.00000
19 -7.1654 2.00000
20 -6.9992 2.00000
21 -6.8728 2.00000
22 -6.2628 2.00126
23 -6.0602 2.04434
24 -5.9278 2.04025
25 -5.8800 1.93203
26 0.0736 0.00000
27 0.2630 0.00000
28 0.4600 0.00000
29 0.6527 0.00000
30 0.7359 0.00000
31 1.0329 0.00000
32 1.2032 0.00000
33 1.4323 0.00000
34 1.6558 0.00000
35 1.7373 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4011 2.00000
2 -24.0649 2.00000
3 -23.6657 2.00000
4 -23.3313 2.00000
5 -14.2515 2.00000
6 -13.4882 2.00000
7 -12.8692 2.00000
8 -11.5286 2.00000
9 -10.5031 2.00000
10 -10.0761 2.00000
11 -9.4898 2.00000
12 -9.3855 2.00000
13 -8.9477 2.00000
14 -8.8028 2.00000
15 -8.3352 2.00000
16 -8.2399 2.00000
17 -7.9343 2.00000
18 -7.2707 2.00000
19 -7.1588 2.00000
20 -6.9966 2.00000
21 -6.8696 2.00000
22 -6.2624 2.00127
23 -6.0681 2.04075
24 -5.9298 2.04281
25 -5.8702 1.89725
26 -0.0286 0.00000
27 0.2200 0.00000
28 0.3703 0.00000
29 0.6692 0.00000
30 0.9856 0.00000
31 1.0670 0.00000
32 1.1507 0.00000
33 1.5544 0.00000
34 1.5965 0.00000
35 1.6829 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4012 2.00000
2 -24.0649 2.00000
3 -23.6657 2.00000
4 -23.3312 2.00000
5 -14.2525 2.00000
6 -13.4879 2.00000
7 -12.8674 2.00000
8 -11.5289 2.00000
9 -10.5075 2.00000
10 -10.0758 2.00000
11 -9.4886 2.00000
12 -9.3791 2.00000
13 -8.9493 2.00000
14 -8.8042 2.00000
15 -8.3343 2.00000
16 -8.2380 2.00000
17 -7.9351 2.00000
18 -7.2689 2.00000
19 -7.1651 2.00000
20 -6.9979 2.00000
21 -6.8715 2.00000
22 -6.2635 2.00124
23 -6.0672 2.04118
24 -5.9232 2.03377
25 -5.8771 1.92232
26 0.0365 0.00000
27 0.2171 0.00000
28 0.4458 0.00000
29 0.6293 0.00000
30 0.8098 0.00000
31 1.2476 0.00000
32 1.2930 0.00000
33 1.3722 0.00000
34 1.5358 0.00000
35 1.7797 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4010 2.00000
2 -24.0651 2.00000
3 -23.6655 2.00000
4 -23.3312 2.00000
5 -14.2516 2.00000
6 -13.4882 2.00000
7 -12.8692 2.00000
8 -11.5287 2.00000
9 -10.5018 2.00000
10 -10.0763 2.00000
11 -9.4918 2.00000
12 -9.3849 2.00000
13 -8.9471 2.00000
14 -8.8017 2.00000
15 -8.3351 2.00000
16 -8.2400 2.00000
17 -7.9349 2.00000
18 -7.2703 2.00000
19 -7.1590 2.00000
20 -6.9982 2.00000
21 -6.8699 2.00000
22 -6.2618 2.00129
23 -6.0628 2.04318
24 -5.9323 2.04581
25 -5.8744 1.91288
26 0.0476 0.00000
27 0.2993 0.00000
28 0.4865 0.00000
29 0.5561 0.00000
30 0.8098 0.00000
31 1.1288 0.00000
32 1.2443 0.00000
33 1.2920 0.00000
34 1.4963 0.00000
35 1.6721 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4009 2.00000
2 -24.0650 2.00000
3 -23.6657 2.00000
4 -23.3312 2.00000
5 -14.2515 2.00000
6 -13.4881 2.00000
7 -12.8692 2.00000
8 -11.5287 2.00000
9 -10.5027 2.00000
10 -10.0762 2.00000
11 -9.4900 2.00000
12 -9.3853 2.00000
13 -8.9482 2.00000
14 -8.8028 2.00000
15 -8.3343 2.00000
16 -8.2409 2.00000
17 -7.9346 2.00000
18 -7.2702 2.00000
19 -7.1591 2.00000
20 -6.9970 2.00000
21 -6.8685 2.00000
22 -6.2625 2.00127
23 -6.0697 2.04004
24 -5.9274 2.03971
25 -5.8715 1.90231
26 -0.0036 0.00000
27 0.2232 0.00000
28 0.4803 0.00000
29 0.6918 0.00000
30 0.9003 0.00000
31 1.0243 0.00000
32 1.2704 0.00000
33 1.4241 0.00000
34 1.4893 0.00000
35 1.6031 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4011 2.00000
2 -24.0649 2.00000
3 -23.6656 2.00000
4 -23.3312 2.00000
5 -14.2525 2.00000
6 -13.4880 2.00000
7 -12.8673 2.00000
8 -11.5291 2.00000
9 -10.5062 2.00000
10 -10.0759 2.00000
11 -9.4907 2.00000
12 -9.3786 2.00000
13 -8.9486 2.00000
14 -8.8030 2.00000
15 -8.3341 2.00000
16 -8.2384 2.00000
17 -7.9356 2.00000
18 -7.2688 2.00000
19 -7.1654 2.00000
20 -6.9993 2.00000
21 -6.8717 2.00000
22 -6.2628 2.00126
23 -6.0617 2.04369
24 -5.9256 2.03716
25 -5.8814 1.93676
26 0.0775 0.00000
27 0.3233 0.00000
28 0.5355 0.00000
29 0.6410 0.00000
30 0.8015 0.00000
31 0.9981 0.00000
32 1.2315 0.00000
33 1.3527 0.00000
34 1.5323 0.00000
35 1.6658 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4007 2.00000
2 -24.0646 2.00000
3 -23.6652 2.00000
4 -23.3308 2.00000
5 -14.2513 2.00000
6 -13.4879 2.00000
7 -12.8689 2.00000
8 -11.5285 2.00000
9 -10.5011 2.00000
10 -10.0760 2.00000
11 -9.4916 2.00000
12 -9.3845 2.00000
13 -8.9472 2.00000
14 -8.8015 2.00000
15 -8.3337 2.00000
16 -8.2408 2.00000
17 -7.9349 2.00000
18 -7.2694 2.00000
19 -7.1586 2.00000
20 -6.9976 2.00000
21 -6.8683 2.00000
22 -6.2612 2.00131
23 -6.0639 2.04268
24 -5.9297 2.04258
25 -5.8749 1.91471
26 0.0530 0.00000
27 0.3123 0.00000
28 0.5338 0.00000
29 0.5768 0.00000
30 0.9266 0.00000
31 1.1488 0.00000
32 1.2640 0.00000
33 1.3068 0.00000
34 1.4190 0.00000
35 1.6248 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.671 -16.750 -0.050 -0.022 0.010 0.063 0.028 -0.013
-16.750 20.552 0.064 0.028 -0.013 -0.081 -0.036 0.017
-0.050 0.064 -10.248 0.015 -0.040 12.659 -0.020 0.054
-0.022 0.028 0.015 -10.245 0.061 -0.020 12.653 -0.081
0.010 -0.013 -0.040 0.061 -10.329 0.054 -0.081 12.766
0.063 -0.081 12.659 -0.020 0.054 -15.555 0.027 -0.072
0.028 -0.036 -0.020 12.653 -0.081 0.027 -15.547 0.109
-0.013 0.017 0.054 -0.081 12.766 -0.072 0.109 -15.699
total augmentation occupancy for first ion, spin component: 1
3.026 0.580 0.179 0.078 -0.036 0.072 0.031 -0.015
0.580 0.144 0.163 0.071 -0.034 0.033 0.014 -0.007
0.179 0.163 2.297 -0.025 0.079 0.296 -0.019 0.055
0.078 0.071 -0.025 2.299 -0.129 -0.019 0.291 -0.084
-0.036 -0.034 0.079 -0.129 2.457 0.055 -0.084 0.404
0.072 0.033 0.296 -0.019 0.055 0.043 -0.006 0.016
0.031 0.014 -0.019 0.291 -0.084 -0.006 0.043 -0.023
-0.015 -0.007 0.055 -0.084 0.404 0.016 -0.023 0.074
------------------------ 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 -53.02000 1276.86102 -147.59933 -83.70678 -90.93004 -693.02352
Hartree 723.02487 1644.63640 677.78892 -50.68723 -47.39767 -490.67564
E(xc) -204.75049 -203.71593 -204.83263 -0.05126 -0.21459 -0.50690
Local -1260.02947 -3460.37933 -1126.26076 128.52979 129.88479 1170.22715
n-local 15.01732 15.99278 16.47142 -1.92570 0.16035 0.47929
augment 8.08175 5.88788 8.20513 0.60866 0.43681 0.42572
Kinetic 763.10376 710.13034 768.92935 9.14114 6.80680 10.68383
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0392105 -3.0537863 0.2351685 1.9086240 -1.2535567 -2.3900706
in kB -1.6649995 -4.8927072 0.3767817 3.0579541 -2.0084201 -3.8293170
external PRESSURE = -2.0603084 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.206E+03 0.665E+02 0.504E+02 -.226E+03 -.756E+02 -.432E+01 0.203E+02 0.903E+01 0.118E-03 0.106E-04 -.472E-04
-.548E+02 -.402E+02 0.144E+03 0.425E+02 0.375E+02 -.153E+03 0.124E+02 0.308E+01 0.805E+01 0.293E-03 -.286E-03 -.171E-03
0.461E+02 0.662E+02 -.161E+03 -.344E+02 -.696E+02 0.170E+03 -.118E+02 0.288E+01 -.922E+01 -.209E-03 -.156E-03 -.356E-04
0.537E+02 -.139E+03 -.568E+01 -.336E+02 0.121E+03 -.650E+01 -.201E+02 0.179E+02 0.123E+02 -.349E-04 0.169E-04 0.330E-03
0.121E+03 0.146E+03 -.178E+02 -.123E+03 -.148E+03 0.175E+02 0.177E+01 0.238E+01 0.568E+00 -.340E-03 -.534E-03 -.144E-03
-.176E+03 0.556E+02 0.439E+02 0.180E+03 -.580E+02 -.433E+02 -.386E+01 0.235E+01 -.596E+00 0.113E-03 0.870E-03 -.377E-03
0.113E+03 -.604E+02 -.157E+03 -.115E+03 0.622E+02 0.159E+03 0.126E+01 -.138E+01 -.135E+01 -.116E-03 0.689E-03 -.605E-04
-.534E+02 -.141E+03 0.615E+02 0.559E+02 0.148E+03 -.628E+02 -.292E+01 -.601E+01 0.142E+01 0.175E-03 -.878E-03 0.168E-04
0.102E+02 0.417E+02 -.303E+02 -.102E+02 -.444E+02 0.324E+02 0.386E-01 0.249E+01 -.204E+01 -.176E-04 -.313E-04 -.264E-04
0.463E+02 0.169E+02 0.259E+02 -.489E+02 -.170E+02 -.279E+02 0.254E+01 0.382E-01 0.192E+01 -.111E-04 -.332E-04 0.114E-05
-.336E+02 0.244E+02 0.376E+02 0.352E+02 -.259E+02 -.405E+02 -.148E+01 0.164E+01 0.243E+01 0.835E-05 0.118E-04 0.987E-05
-.470E+02 0.518E+01 -.278E+02 0.493E+02 -.478E+01 0.305E+02 -.215E+01 -.108E+00 -.241E+01 0.600E-05 0.545E-05 -.499E-04
0.503E+02 -.726E+01 -.153E+02 -.532E+02 0.730E+01 0.154E+02 0.307E+01 -.102E+00 -.997E-01 -.354E-04 0.116E-05 0.192E-04
-.706E+01 -.176E+02 -.490E+02 0.820E+01 0.184E+02 0.515E+02 -.130E+01 -.918E+00 -.267E+01 -.531E-05 0.288E-04 0.400E-04
0.196E+02 -.380E+02 0.251E+02 -.216E+02 0.393E+02 -.258E+02 0.227E+01 -.161E+01 0.132E+00 -.897E-05 0.293E-04 -.179E-05
-.183E+02 -.238E+02 0.394E+02 0.199E+02 0.248E+02 -.424E+02 -.960E+00 -.100E+01 0.283E+01 0.316E-04 -.118E-04 -.409E-04
-.343E+02 -.290E+02 -.240E+02 0.360E+02 0.300E+02 0.263E+02 -.138E+01 -.948E+00 -.263E+01 0.225E-04 -.116E-04 0.793E-05
0.354E+02 -.983E+02 0.233E+02 -.374E+02 0.106E+03 -.258E+02 0.180E+01 -.768E+01 0.285E+01 0.642E-04 -.289E-03 0.158E-03
-----------------------------------------------------------------------------------------------
0.251E+02 -.333E+02 -.205E+02 0.426E-13 0.568E-13 -.142E-13 -.251E+02 0.333E+02 0.205E+02 0.538E-04 -.568E-03 -.372E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69606 2.29574 4.82535 -0.034202 -0.292678 -0.081864
5.23531 4.76131 3.99664 -0.017214 0.341555 -0.208329
3.33217 3.72900 6.60215 -0.055583 -0.486932 0.169571
3.34857 6.15004 5.77228 -0.003745 -0.099078 0.112060
3.33096 2.34968 5.70794 -0.255610 0.260224 0.309057
5.89668 3.31542 4.37871 -0.150371 -0.030497 0.035154
2.78357 5.20796 6.98603 -0.307123 0.341815 0.521504
5.21129 6.42462 4.03447 -0.396624 0.314921 0.182501
3.31116 1.19959 6.63839 0.025967 -0.143405 0.063520
2.14454 2.33120 4.81661 -0.075761 -0.005181 -0.094604
6.55835 2.61747 3.26845 0.096572 0.137807 -0.496970
6.87175 3.39685 5.48034 0.152162 0.292727 0.308902
1.28181 5.25404 7.03699 0.195762 -0.058311 0.027748
3.40176 5.64153 8.28362 -0.154886 -0.190432 -0.138407
3.93910 7.25710 4.02752 0.287801 -0.301552 -0.538236
5.72056 6.87290 2.72311 0.636966 -0.052696 -0.189850
5.91758 6.88120 5.26512 0.324601 0.041219 -0.253079
3.11966 7.03952 5.46687 -0.268712 -0.069509 0.271321
-----------------------------------------------------------------------------------
total drift: 0.000895 0.004528 -0.009638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7428438322 eV
energy without entropy= -89.7778933388 energy(sigma->0) = -89.75452700
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.980 0.006 4.224
2 1.231 2.972 0.004 4.208
3 1.233 2.989 0.004 4.226
4 1.242 2.979 0.009 4.229
5 0.673 0.968 0.314 1.956
6 0.673 0.972 0.316 1.960
7 0.671 0.967 0.313 1.951
8 0.680 0.953 0.205 1.837
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.79 1.17 26.13
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): 164.446
User time (sec): 163.074
System time (sec): 1.372
Elapsed time (sec): 164.737
Maximum memory used (kb): 888464.
Average memory used (kb): N/A
Minor page faults: 175559
Major page faults: 0
Voluntary context switches: 6923