./iterations/neb0_image04_iter116_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:53:27
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 0.467 0.236 0.491- 5 1.64 6 1.65
2 0.521 0.488 0.404- 6 1.64 8 1.65
3 0.319 0.355 0.681- 7 1.63 5 1.65
4 0.340 0.602 0.577- 18 0.97 7 1.65
5 0.328 0.228 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.584 0.341 0.442- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.512 0.701- 14 1.49 13 1.49 3 1.63 4 1.65
8 0.532 0.653 0.401- 16 1.48 17 1.48 15 1.50 2 1.65
9 0.331 0.102 0.655- 5 1.48
10 0.210 0.231 0.486- 5 1.49
11 0.644 0.282 0.319- 6 1.49
12 0.685 0.353 0.551- 6 1.50
13 0.131 0.531 0.695- 7 1.49
14 0.342 0.559 0.827- 7 1.49
15 0.407 0.736 0.396- 8 1.50
16 0.594 0.684 0.269- 8 1.48
17 0.609 0.703 0.517- 8 1.48
18 0.288 0.676 0.543- 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)
0.466693470 0.236476700 0.490795640
0.521251710 0.488243320 0.404443500
0.318956790 0.355191570 0.681113220
0.340282710 0.602454920 0.577418850
0.327535910 0.228025760 0.576802720
0.584148880 0.341154420 0.441699690
0.278398260 0.512327860 0.700576570
0.532266540 0.653184730 0.400634440
0.330729890 0.101703570 0.654543940
0.210255890 0.231307800 0.485687360
0.643707310 0.281915540 0.319136850
0.685144110 0.353106030 0.551386100
0.130500750 0.530586710 0.694641910
0.341767410 0.558962190 0.826531120
0.407270370 0.736069610 0.396129330
0.594123050 0.683510630 0.269496170
0.609249330 0.702599920 0.517317620
0.287803700 0.675696640 0.542702990
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)
0.46669347 0.23647670 0.49079564
0.52125171 0.48824332 0.40444350
0.31895679 0.35519157 0.68111322
0.34028271 0.60245492 0.57741885
0.32753591 0.22802576 0.57680272
0.58414888 0.34115442 0.44169969
0.27839826 0.51232786 0.70057657
0.53226654 0.65318473 0.40063444
0.33072989 0.10170357 0.65454394
0.21025589 0.23130780 0.48568736
0.64370731 0.28191554 0.31913685
0.68514411 0.35310603 0.55138610
0.13050075 0.53058671 0.69464191
0.34176741 0.55896219 0.82653112
0.40727037 0.73606961 0.39612933
0.59412305 0.68351063 0.26949617
0.60924933 0.70259992 0.51731762
0.28780370 0.67569664 0.54270299
position of ions in cartesian coordinates (Angst):
4.66693470 2.36476700 4.90795640
5.21251710 4.88243320 4.04443500
3.18956790 3.55191570 6.81113220
3.40282710 6.02454920 5.77418850
3.27535910 2.28025760 5.76802720
5.84148880 3.41154420 4.41699690
2.78398260 5.12327860 7.00576570
5.32266540 6.53184730 4.00634440
3.30729890 1.01703570 6.54543940
2.10255890 2.31307800 4.85687360
6.43707310 2.81915540 3.19136850
6.85144110 3.53106030 5.51386100
1.30500750 5.30586710 6.94641910
3.41767410 5.58962190 8.26531120
4.07270370 7.36069610 3.96129330
5.94123050 6.83510630 2.69496170
6.09249330 7.02599920 5.17317620
2.87803700 6.75696640 5.42702990
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4059 (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) : 0.3704513E+03 (-0.1431702E+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 = 1040.80001093
-Hartree energ DENC = -2833.18076254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21328477
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00153618
eigenvalues EBANDS = -270.10754431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.45134302 eV
energy without entropy = 370.44980684 energy(sigma->0) = 370.45083096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3664363E+03 (-0.3546055E+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 = 1040.80001093
-Hartree energ DENC = -2833.18076254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21328477
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00222630
eigenvalues EBANDS = -636.54453033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.01504712 eV
energy without entropy = 4.01282082 energy(sigma->0) = 4.01430502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9949641E+02 (-0.9918214E+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 = 1040.80001093
-Hartree energ DENC = -2833.18076254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21328477
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02749360
eigenvalues EBANDS = -736.06621212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48136737 eV
energy without entropy = -95.50886097 energy(sigma->0) = -95.49053190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4422736E+01 (-0.4411895E+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 = 1040.80001093
-Hartree energ DENC = -2833.18076254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21328477
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04007036
eigenvalues EBANDS = -740.50152497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90410346 eV
energy without entropy = -99.94417382 energy(sigma->0) = -99.91746025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8495843E-01 (-0.8491858E-01)
number of electron 50.0000026 magnetization
augmentation part 2.6705257 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -2833.18076254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21328477
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03948811
eigenvalues EBANDS = -740.58590116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98906190 eV
energy without entropy = -100.02855000 energy(sigma->0) = -100.00222460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8549790E+01 (-0.3003015E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1169660 magnetization
Broyden mixing:
rms(total) = 0.11635E+01 rms(broyden)= 0.11631E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
1.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -2935.79102714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87127879
PAW double counting = 3107.21144357 -3045.61941436
entropy T*S EENTRO = 0.02649564
eigenvalues EBANDS = -634.57321006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43927145 eV
energy without entropy = -91.46576708 energy(sigma->0) = -91.44810332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8599683E+00 (-0.1766231E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0294986 magnetization
Broyden mixing:
rms(total) = 0.47992E+00 rms(broyden)= 0.47985E+00
rms(prec ) = 0.58878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1283 1.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -2963.07900012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99849409
PAW double counting = 4741.85168610 -4680.38601063
entropy T*S EENTRO = 0.02683908
eigenvalues EBANDS = -608.42647382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57930318 eV
energy without entropy = -90.60614226 energy(sigma->0) = -90.58824954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3985470E+00 (-0.5587847E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0506000 magnetization
Broyden mixing:
rms(total) = 0.16432E+00 rms(broyden)= 0.16431E+00
rms(prec ) = 0.22930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.1804 1.1084 1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -2978.95197926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25842703
PAW double counting = 5467.36383920 -5405.90656393
entropy T*S EENTRO = 0.02677360
eigenvalues EBANDS = -593.40641491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18075614 eV
energy without entropy = -90.20752974 energy(sigma->0) = -90.18968067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9387158E-01 (-0.1314761E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0543088 magnetization
Broyden mixing:
rms(total) = 0.44229E-01 rms(broyden)= 0.44207E-01
rms(prec ) = 0.91793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
2.3937 1.1115 1.1115 1.4737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -2995.12233840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25507114
PAW double counting = 5751.70413501 -5690.29836654
entropy T*S EENTRO = 0.02214526
eigenvalues EBANDS = -578.08269315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08688456 eV
energy without entropy = -90.10902981 energy(sigma->0) = -90.09426631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9416778E-02 (-0.5540522E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0432351 magnetization
Broyden mixing:
rms(total) = 0.34909E-01 rms(broyden)= 0.34890E-01
rms(prec ) = 0.61356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
2.3062 2.3062 0.9520 1.1693 1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3004.35957747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63434849
PAW double counting = 5787.80816834 -5726.41655784
entropy T*S EENTRO = 0.01689376
eigenvalues EBANDS = -569.19590517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07746778 eV
energy without entropy = -90.09436154 energy(sigma->0) = -90.08309903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4228948E-02 (-0.1647602E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0507991 magnetization
Broyden mixing:
rms(total) = 0.16557E-01 rms(broyden)= 0.16547E-01
rms(prec ) = 0.36517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
2.5760 2.3084 0.9620 1.1406 1.1504 1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3005.38007726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53797297
PAW double counting = 5711.40905239 -5649.96845383
entropy T*S EENTRO = 0.01543768
eigenvalues EBANDS = -568.13079081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08169673 eV
energy without entropy = -90.09713441 energy(sigma->0) = -90.08684262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.5334269E-03 (-0.4357190E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0500540 magnetization
Broyden mixing:
rms(total) = 0.13669E-01 rms(broyden)= 0.13666E-01
rms(prec ) = 0.26043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6032
2.8888 2.6133 0.9323 1.2272 1.2272 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3008.49675338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65458652
PAW double counting = 5728.36262606 -5666.92228508
entropy T*S EENTRO = 0.01419222
eigenvalues EBANDS = -565.12975863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08223016 eV
energy without entropy = -90.09642238 energy(sigma->0) = -90.08696090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.4333915E-02 (-0.7129533E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0458049 magnetization
Broyden mixing:
rms(total) = 0.11362E-01 rms(broyden)= 0.11355E-01
rms(prec ) = 0.17948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
3.5635 2.3821 2.3821 1.1430 1.1430 0.9499 0.9513 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3010.55153219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68804959
PAW double counting = 5726.92909684 -5665.48721773
entropy T*S EENTRO = 0.01306187
eigenvalues EBANDS = -563.11318457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08656407 eV
energy without entropy = -90.09962594 energy(sigma->0) = -90.09091803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2512240E-02 (-0.1664540E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0461139 magnetization
Broyden mixing:
rms(total) = 0.81883E-02 rms(broyden)= 0.81868E-02
rms(prec ) = 0.12068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
4.1706 2.4475 2.4475 1.1618 1.1618 0.9780 0.8521 0.8644 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.35011375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70546996
PAW double counting = 5731.30086129 -5669.85546333
entropy T*S EENTRO = 0.01295024
eigenvalues EBANDS = -562.33794284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08907631 eV
energy without entropy = -90.10202655 energy(sigma->0) = -90.09339306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1932318E-02 (-0.8069185E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0470000 magnetization
Broyden mixing:
rms(total) = 0.30808E-02 rms(broyden)= 0.30775E-02
rms(prec ) = 0.59253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
5.0804 2.7759 2.2137 0.9219 1.1866 1.1866 1.1911 1.1911 0.9812 0.9812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.53929950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70065316
PAW double counting = 5726.50859997 -5665.06291057
entropy T*S EENTRO = 0.01298057
eigenvalues EBANDS = -562.14619438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09100863 eV
energy without entropy = -90.10398920 energy(sigma->0) = -90.09533548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2102205E-02 (-0.4296093E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0481358 magnetization
Broyden mixing:
rms(total) = 0.32540E-02 rms(broyden)= 0.32519E-02
rms(prec ) = 0.48425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
6.1145 2.9818 2.4212 1.9963 0.9644 0.9644 1.1560 1.1560 1.0889 0.9218
0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.42453554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68184209
PAW double counting = 5722.94243527 -5661.49408117
entropy T*S EENTRO = 0.01303412
eigenvalues EBANDS = -562.24696773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09311083 eV
energy without entropy = -90.10614495 energy(sigma->0) = -90.09745554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1107647E-02 (-0.1060553E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0479211 magnetization
Broyden mixing:
rms(total) = 0.25545E-02 rms(broyden)= 0.25544E-02
rms(prec ) = 0.33969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9411
6.5876 3.1322 2.4382 2.4382 0.9960 0.9960 1.1569 1.1569 1.2963 1.2213
0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.55679286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68524514
PAW double counting = 5725.20615593 -5663.75948243
entropy T*S EENTRO = 0.01302116
eigenvalues EBANDS = -562.11752754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09421848 eV
energy without entropy = -90.10723964 energy(sigma->0) = -90.09855887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.5765023E-03 (-0.2131745E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0472621 magnetization
Broyden mixing:
rms(total) = 0.12302E-02 rms(broyden)= 0.12278E-02
rms(prec ) = 0.16372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8683
6.8125 3.3708 2.5358 2.2676 0.9987 0.9987 1.1501 1.1501 1.2317 1.1509
0.9292 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.56714417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68484034
PAW double counting = 5727.06335882 -5665.61741094
entropy T*S EENTRO = 0.01296669
eigenvalues EBANDS = -562.10656785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09479498 eV
energy without entropy = -90.10776167 energy(sigma->0) = -90.09911721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4432884E-04 (-0.1561229E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0472921 magnetization
Broyden mixing:
rms(total) = 0.11155E-02 rms(broyden)= 0.11153E-02
rms(prec ) = 0.14499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9380
7.3901 3.6779 2.6361 2.1879 1.5438 1.2390 1.2390 1.0006 1.0006 1.1478
1.1478 1.0784 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.56402859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68467156
PAW double counting = 5727.09841369 -5665.65234129
entropy T*S EENTRO = 0.01297568
eigenvalues EBANDS = -562.10969248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09483931 eV
energy without entropy = -90.10781499 energy(sigma->0) = -90.09916454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 550
total energy-change (2. order) :-0.1061112E-03 (-0.2602965E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0473310 magnetization
Broyden mixing:
rms(total) = 0.76279E-03 rms(broyden)= 0.76236E-03
rms(prec ) = 0.10068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9127
7.5730 4.1574 2.6316 2.3162 1.8180 1.0731 1.0731 0.9483 0.9483 1.1482
1.1482 1.1024 0.9378 0.9378 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.56312048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68494942
PAW double counting = 5727.30283888 -5665.85678508
entropy T*S EENTRO = 0.01298958
eigenvalues EBANDS = -562.11097987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09494542 eV
energy without entropy = -90.10793500 energy(sigma->0) = -90.09927528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3069651E-04 (-0.4564741E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0473798 magnetization
Broyden mixing:
rms(total) = 0.48761E-03 rms(broyden)= 0.48755E-03
rms(prec ) = 0.63053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
7.7294 4.5821 2.6767 2.4012 2.0579 1.1267 1.1267 0.9925 0.9925 1.1509
1.1509 1.1750 1.1750 0.9478 0.9478 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.54273772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68388700
PAW double counting = 5727.00833383 -5665.56207109
entropy T*S EENTRO = 0.01298744
eigenvalues EBANDS = -562.13053770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09497612 eV
energy without entropy = -90.10796356 energy(sigma->0) = -90.09930527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.2919851E-04 (-0.9139601E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0474432 magnetization
Broyden mixing:
rms(total) = 0.23692E-03 rms(broyden)= 0.23642E-03
rms(prec ) = 0.30659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8918
7.7530 4.5961 2.7328 2.4614 2.1051 1.0682 1.0682 0.9968 0.9968 1.2156
1.2156 1.1364 1.1364 0.9923 0.9382 0.8736 0.8736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.53606934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68367649
PAW double counting = 5726.72462847 -5665.27825900
entropy T*S EENTRO = 0.01298621
eigenvalues EBANDS = -562.13713028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09500532 eV
energy without entropy = -90.10799153 energy(sigma->0) = -90.09933405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1337554E-04 (-0.2037141E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0474500 magnetization
Broyden mixing:
rms(total) = 0.17477E-03 rms(broyden)= 0.17473E-03
rms(prec ) = 0.22939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
7.8724 4.9206 2.9577 2.5147 1.9168 1.9168 1.0435 1.0435 0.9980 0.9980
1.2125 1.2125 1.1579 1.1579 0.9713 0.9713 0.8678 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.53739325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68382081
PAW double counting = 5726.55099955 -5665.10466654
entropy T*S EENTRO = 0.01298804
eigenvalues EBANDS = -562.13592941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09501869 eV
energy without entropy = -90.10800673 energy(sigma->0) = -90.09934804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.5953925E-05 (-0.1560895E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0474500 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.80001093
-Hartree energ DENC = -3011.53428995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68368345
PAW double counting = 5726.42125906 -5664.97492046
entropy T*S EENTRO = 0.01299121
eigenvalues EBANDS = -562.13891009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09502465 eV
energy without entropy = -90.10801586 energy(sigma->0) = -90.09935505
--------------------------------------------------------------------------------------------------------
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 -79.5991 2 -79.4256 3 -79.7780 4 -79.8792 5 -93.1271
6 -93.0056 7 -93.1084 8 -92.5379 9 -39.7054 10 -39.6874
11 -39.4884 12 -39.5244 13 -39.7521 14 -39.6698 15 -39.4667
16 -39.2645 17 -39.5082 18 -44.2547
E-fermi : -5.6079 XC(G=0): -2.6177 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4862 2.00000
2 -24.0076 2.00000
3 -23.6348 2.00000
4 -23.2349 2.00000
5 -14.0868 2.00000
6 -13.3113 2.00000
7 -12.6876 2.00000
8 -11.5487 2.00000
9 -10.4632 2.00000
10 -10.0728 2.00000
11 -9.4149 2.00000
12 -9.2817 2.00000
13 -8.9393 2.00000
14 -8.8852 2.00000
15 -8.2958 2.00000
16 -8.1253 2.00000
17 -7.9408 2.00000
18 -7.3681 2.00000
19 -7.2666 2.00000
20 -6.9379 2.00000
21 -6.7648 2.00000
22 -6.2839 2.00002
23 -6.1506 2.00085
24 -6.0956 2.00304
25 -5.7744 1.99586
26 -0.0511 0.00000
27 0.2762 0.00000
28 0.4496 0.00000
29 0.6397 0.00000
30 0.8727 0.00000
31 1.2234 0.00000
32 1.3460 0.00000
33 1.5114 0.00000
34 1.6294 0.00000
35 1.7282 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4867 2.00000
2 -24.0081 2.00000
3 -23.6352 2.00000
4 -23.2354 2.00000
5 -14.0870 2.00000
6 -13.3118 2.00000
7 -12.6879 2.00000
8 -11.5495 2.00000
9 -10.4620 2.00000
10 -10.0740 2.00000
11 -9.4167 2.00000
12 -9.2820 2.00000
13 -8.9392 2.00000
14 -8.8848 2.00000
15 -8.2962 2.00000
16 -8.1260 2.00000
17 -7.9417 2.00000
18 -7.3685 2.00000
19 -7.2672 2.00000
20 -6.9403 2.00000
21 -6.7657 2.00000
22 -6.2853 2.00002
23 -6.1525 2.00081
24 -6.0931 2.00320
25 -5.7773 2.00211
26 0.1157 0.00000
27 0.2994 0.00000
28 0.4580 0.00000
29 0.6453 0.00000
30 0.7526 0.00000
31 0.9923 0.00000
32 1.3056 0.00000
33 1.4000 0.00000
34 1.6242 0.00000
35 1.6804 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4866 2.00000
2 -24.0080 2.00000
3 -23.6352 2.00000
4 -23.2354 2.00000
5 -14.0863 2.00000
6 -13.3116 2.00000
7 -12.6901 2.00000
8 -11.5495 2.00000
9 -10.4578 2.00000
10 -10.0739 2.00000
11 -9.4152 2.00000
12 -9.2921 2.00000
13 -8.9358 2.00000
14 -8.8845 2.00000
15 -8.2960 2.00000
16 -8.1278 2.00000
17 -7.9430 2.00000
18 -7.3688 2.00000
19 -7.2639 2.00000
20 -6.9388 2.00000
21 -6.7622 2.00000
22 -6.2774 2.00002
23 -6.1556 2.00075
24 -6.1024 2.00262
25 -5.7718 1.98958
26 -0.0206 0.00000
27 0.3192 0.00000
28 0.4030 0.00000
29 0.7028 0.00000
30 0.9702 0.00000
31 1.0590 0.00000
32 1.1800 0.00000
33 1.5113 0.00000
34 1.5822 0.00000
35 1.7328 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4867 2.00000
2 -24.0080 2.00000
3 -23.6352 2.00000
4 -23.2354 2.00000
5 -14.0870 2.00000
6 -13.3116 2.00000
7 -12.6880 2.00000
8 -11.5496 2.00000
9 -10.4630 2.00000
10 -10.0734 2.00000
11 -9.4156 2.00000
12 -9.2819 2.00000
13 -8.9396 2.00000
14 -8.8864 2.00000
15 -8.2952 2.00000
16 -8.1267 2.00000
17 -7.9416 2.00000
18 -7.3685 2.00000
19 -7.2680 2.00000
20 -6.9387 2.00000
21 -6.7644 2.00000
22 -6.2849 2.00002
23 -6.1499 2.00086
24 -6.0975 2.00291
25 -5.7758 1.99900
26 0.0324 0.00000
27 0.2781 0.00000
28 0.4500 0.00000
29 0.6517 0.00000
30 0.7855 0.00000
31 1.2184 0.00000
32 1.2791 0.00000
33 1.4813 0.00000
34 1.5220 0.00000
35 1.7672 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4865 2.00000
2 -24.0082 2.00000
3 -23.6352 2.00000
4 -23.2353 2.00000
5 -14.0863 2.00000
6 -13.3116 2.00000
7 -12.6901 2.00000
8 -11.5496 2.00000
9 -10.4562 2.00000
10 -10.0746 2.00000
11 -9.4166 2.00000
12 -9.2919 2.00000
13 -8.9351 2.00000
14 -8.8837 2.00000
15 -8.2958 2.00000
16 -8.1280 2.00000
17 -7.9435 2.00000
18 -7.3684 2.00000
19 -7.2634 2.00000
20 -6.9407 2.00000
21 -6.7622 2.00000
22 -6.2784 2.00002
23 -6.1573 2.00072
24 -6.0986 2.00284
25 -5.7740 1.99478
26 0.1213 0.00000
27 0.3206 0.00000
28 0.5091 0.00000
29 0.6139 0.00000
30 0.8093 0.00000
31 1.1173 0.00000
32 1.1806 0.00000
33 1.3771 0.00000
34 1.4889 0.00000
35 1.6162 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4866 2.00000
2 -24.0081 2.00000
3 -23.6353 2.00000
4 -23.2353 2.00000
5 -14.0863 2.00000
6 -13.3115 2.00000
7 -12.6901 2.00000
8 -11.5494 2.00000
9 -10.4574 2.00000
10 -10.0738 2.00000
11 -9.4154 2.00000
12 -9.2917 2.00000
13 -8.9357 2.00000
14 -8.8854 2.00000
15 -8.2948 2.00000
16 -8.1288 2.00000
17 -7.9432 2.00000
18 -7.3683 2.00000
19 -7.2642 2.00000
20 -6.9391 2.00000
21 -6.7611 2.00000
22 -6.2781 2.00002
23 -6.1542 2.00077
24 -6.1036 2.00255
25 -5.7724 1.99105
26 0.0143 0.00000
27 0.2885 0.00000
28 0.5039 0.00000
29 0.7155 0.00000
30 0.9155 0.00000
31 1.0719 0.00000
32 1.2699 0.00000
33 1.4628 0.00000
34 1.5079 0.00000
35 1.5461 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4867 2.00000
2 -24.0079 2.00000
3 -23.6352 2.00000
4 -23.2354 2.00000
5 -14.0871 2.00000
6 -13.3117 2.00000
7 -12.6881 2.00000
8 -11.5497 2.00000
9 -10.4615 2.00000
10 -10.0741 2.00000
11 -9.4168 2.00000
12 -9.2817 2.00000
13 -8.9391 2.00000
14 -8.8856 2.00000
15 -8.2951 2.00000
16 -8.1272 2.00000
17 -7.9418 2.00000
18 -7.3683 2.00000
19 -7.2677 2.00000
20 -6.9402 2.00000
21 -6.7644 2.00000
22 -6.2855 2.00002
23 -6.1509 2.00084
24 -6.0943 2.00312
25 -5.7779 2.00338
26 0.1391 0.00000
27 0.3225 0.00000
28 0.5128 0.00000
29 0.6505 0.00000
30 0.8178 0.00000
31 1.0082 0.00000
32 1.2397 0.00000
33 1.4046 0.00000
34 1.5449 0.00000
35 1.6171 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4862 2.00000
2 -24.0076 2.00000
3 -23.6348 2.00000
4 -23.2350 2.00000
5 -14.0861 2.00000
6 -13.3113 2.00000
7 -12.6898 2.00000
8 -11.5492 2.00000
9 -10.4555 2.00000
10 -10.0744 2.00000
11 -9.4164 2.00000
12 -9.2913 2.00000
13 -8.9348 2.00000
14 -8.8843 2.00000
15 -8.2943 2.00000
16 -8.1287 2.00000
17 -7.9432 2.00000
18 -7.3675 2.00000
19 -7.2632 2.00000
20 -6.9399 2.00000
21 -6.7606 2.00000
22 -6.2782 2.00002
23 -6.1552 2.00076
24 -6.0995 2.00279
25 -5.7739 1.99464
26 0.1360 0.00000
27 0.3054 0.00000
28 0.5513 0.00000
29 0.6365 0.00000
30 0.9149 0.00000
31 1.1614 0.00000
32 1.2497 0.00000
33 1.3624 0.00000
34 1.4164 0.00000
35 1.6597 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
13.665 -16.742 -0.045 -0.018 0.013 0.057 0.023 -0.016
-16.742 20.542 0.057 0.023 -0.016 -0.072 -0.029 0.020
-0.045 0.057 -10.242 0.019 -0.045 12.650 -0.026 0.061
-0.018 0.023 0.019 -10.234 0.061 -0.026 12.639 -0.081
0.013 -0.016 -0.045 0.061 -10.316 0.061 -0.081 12.749
0.057 -0.072 12.650 -0.026 0.061 -15.543 0.035 -0.082
0.023 -0.029 -0.026 12.639 -0.081 0.035 -15.527 0.109
-0.016 0.020 0.061 -0.081 12.749 -0.082 0.109 -15.676
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.156 0.065 -0.043 0.063 0.026 -0.017
0.572 0.140 0.146 0.059 -0.040 0.029 0.012 -0.008
0.156 0.146 2.286 -0.040 0.087 0.295 -0.027 0.062
0.065 0.059 -0.040 2.293 -0.120 -0.027 0.287 -0.083
-0.043 -0.040 0.087 -0.120 2.439 0.062 -0.083 0.397
0.063 0.029 0.295 -0.027 0.062 0.043 -0.008 0.018
0.026 0.012 -0.027 0.287 -0.083 -0.008 0.042 -0.023
-0.017 -0.008 0.062 -0.083 0.397 0.018 -0.023 0.073
------------------------ 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 -36.19283 1208.60495 -131.61425 -35.53594 -133.70196 -676.54285
Hartree 729.21582 1595.26505 687.05954 -17.53365 -70.79307 -492.13543
E(xc) -204.46165 -203.63077 -204.63615 -0.08079 -0.24498 -0.44555
Local -1278.08766 -3349.17383 -1150.47532 44.99657 193.70151 1159.14950
n-local 14.82915 17.03001 16.45083 -0.97049 -0.17141 1.41161
augment 7.75648 6.00968 8.09234 0.66762 0.61962 0.11199
Kinetic 757.75489 714.63261 766.65901 9.08091 10.17493 6.76195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6527582 -3.7292555 -0.9309405 0.6242307 -0.4153693 -1.6887831
in kB -2.6480117 -5.9749286 -1.4915317 1.0001282 -0.6654953 -2.7057299
external PRESSURE = -3.3714907 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
-----------------------------------------------------------------------------------------------
-.539E+02 0.191E+03 0.639E+02 0.590E+02 -.209E+03 -.714E+02 -.512E+01 0.185E+02 0.740E+01 -.139E-03 -.420E-03 0.361E-04
-.481E+02 -.356E+02 0.136E+03 0.342E+02 0.325E+02 -.143E+03 0.139E+02 0.294E+01 0.680E+01 0.356E-03 0.140E-03 0.756E-08
0.595E+02 0.760E+02 -.177E+03 -.527E+02 -.829E+02 0.194E+03 -.683E+01 0.681E+01 -.164E+02 -.338E-03 -.220E-04 0.186E-03
0.314E+02 -.138E+03 -.650E+01 0.105E+01 0.126E+03 -.271E+01 -.323E+02 0.123E+02 0.931E+01 -.412E-03 0.437E-03 0.320E-03
0.112E+03 0.147E+03 -.541E+01 -.115E+03 -.149E+03 0.468E+01 0.222E+01 0.240E+01 0.748E+00 -.528E-04 -.246E-04 0.123E-03
-.168E+03 0.594E+02 0.431E+02 0.172E+03 -.602E+02 -.437E+02 -.396E+01 0.973E+00 0.454E+00 0.311E-03 -.751E-03 0.186E-03
0.104E+03 -.661E+02 -.146E+03 -.106E+03 0.686E+02 0.147E+03 0.162E+01 -.257E+01 -.124E+01 -.110E-03 0.374E-04 0.109E-03
-.561E+02 -.146E+03 0.584E+02 0.587E+02 0.151E+03 -.601E+02 -.274E+01 -.485E+01 0.152E+01 0.614E-05 0.942E-03 -.553E-04
0.858E+01 0.436E+02 -.251E+02 -.851E+01 -.464E+02 0.268E+02 -.867E-01 0.274E+01 -.167E+01 -.206E-04 -.374E-04 -.123E-04
0.453E+02 0.160E+02 0.273E+02 -.478E+02 -.159E+02 -.293E+02 0.251E+01 -.616E-01 0.195E+01 0.139E-04 -.123E-04 0.193E-04
-.311E+02 0.225E+02 0.403E+02 0.324E+02 -.238E+02 -.429E+02 -.126E+01 0.127E+01 0.264E+01 0.104E-04 -.323E-04 0.186E-04
-.466E+02 0.435E+01 -.270E+02 0.486E+02 -.405E+01 0.292E+02 -.210E+01 -.225E+00 -.228E+01 0.403E-04 -.191E-04 0.151E-04
0.512E+02 -.110E+02 -.125E+02 -.543E+02 0.113E+02 0.126E+02 0.310E+01 -.379E+00 0.152E+00 -.487E-05 0.216E-04 0.450E-04
-.817E+01 -.196E+02 -.488E+02 0.946E+01 0.205E+02 0.517E+02 -.141E+01 -.103E+01 -.269E+01 -.537E-04 0.313E-04 0.220E-04
0.202E+02 -.376E+02 0.212E+02 -.226E+02 0.391E+02 -.215E+02 0.239E+01 -.173E+01 0.136E+00 -.163E-04 0.713E-04 -.456E-05
-.213E+02 -.210E+02 0.391E+02 0.229E+02 0.217E+02 -.420E+02 -.124E+01 -.634E+00 0.280E+01 -.148E-04 0.519E-04 -.219E-04
-.332E+02 -.287E+02 -.226E+02 0.350E+02 0.298E+02 0.251E+02 -.158E+01 -.106E+01 -.251E+01 -.204E-04 0.538E-04 0.586E-05
0.621E+02 -.849E+02 0.318E+02 -.666E+02 0.915E+02 -.351E+02 0.441E+01 -.648E+01 0.322E+01 0.142E-04 -.750E-05 0.612E-04
-----------------------------------------------------------------------------------------------
0.285E+02 -.289E+02 -.103E+02 0.284E-13 -.995E-13 -.142E-13 -.285E+02 0.289E+02 0.103E+02 -.430E-03 0.461E-03 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66693 2.36477 4.90796 0.018714 0.105778 -0.095152
5.21252 4.88243 4.04443 0.047368 -0.184162 -0.019816
3.18957 3.55192 6.81113 -0.024321 -0.070919 0.037122
3.40283 6.02455 5.77419 0.101199 0.006380 0.100680
3.27536 2.28026 5.76803 0.088922 0.039744 0.022209
5.84149 3.41154 4.41700 -0.059788 0.133195 -0.113458
2.78398 5.12328 7.00577 -0.201536 0.004326 0.284545
5.32267 6.53185 4.00634 -0.144939 0.027295 -0.085900
3.30730 1.01704 6.54544 -0.012138 0.005168 0.077829
2.10256 2.31308 4.85687 -0.043208 0.018353 -0.082412
6.43707 2.81916 3.19137 0.030055 -0.003038 -0.005134
6.85144 3.53106 5.51386 -0.062549 0.074187 -0.054553
1.30501 5.30587 6.94642 -0.057604 -0.069042 0.193833
3.41767 5.58962 8.26531 -0.116705 -0.108407 0.119052
4.07270 7.36070 3.96129 -0.003525 -0.228910 -0.195861
5.94123 6.83511 2.69496 0.367101 0.093777 -0.106416
6.09249 7.02600 5.17318 0.221428 0.036889 0.010621
2.87804 6.75697 5.42703 -0.148474 0.119386 -0.087189
-----------------------------------------------------------------------------------
total drift: -0.008499 -0.013830 0.003831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0950246466 eV
energy without entropy= -90.1080158585 energy(sigma->0) = -90.09935505
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.215
2 1.232 2.975 0.005 4.212
3 1.236 2.977 0.005 4.217
4 1.246 2.964 0.010 4.220
5 0.672 0.960 0.307 1.939
6 0.669 0.951 0.305 1.925
7 0.676 0.970 0.307 1.954
8 0.683 0.967 0.208 1.857
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.857
User time (sec): 159.957
System time (sec): 0.900
Elapsed time (sec): 161.032
Maximum memory used (kb): 891044.
Average memory used (kb): N/A
Minor page faults: 176909
Major page faults: 0
Voluntary context switches: 3713