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 2024.04.16 22:07:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1.14 1.41 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Br 06Sep2000
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Br 06Sep2000
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE C 08Apr2002
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 = 17.95
optimisation between [QCUT,QGAM] = [ 10.23, 20.47] = [ 29.32,117.29] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.233 175.082 0.20E-03 0.18E-03 0.45E-07
0 8 10.233 174.004 0.19E-03 0.18E-03 0.44E-07
1 7 10.233 54.315 0.12E-03 0.35E-03 0.82E-07
1 7 10.233 42.441 0.13E-03 0.35E-03 0.79E-07
2 7 10.233 3.596 0.22E-03 0.19E-03 0.60E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Br 06Sep2000 :
energy of atom 1 EATOM= -368.4488
kinetic energy error for atom= 0.0032 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.604 0.612 0.530- 5 2.86
2 0.532 0.402 0.410- 5 2.45
3 0.495 0.641 0.301- 5 2.47
4 0.191 0.631 0.537-
5 0.496 0.554 0.441- 13 1.19 2 2.45 3 2.47 1 2.86
6 0.104 0.558 0.477- 9 1.10 7 1.50 8 1.51
7 0.109 0.517 0.387- 10 1.09 12 1.09 11 1.10 6 1.50
8 0.086 0.493 0.549- 14 1.08 16 1.09 15 1.10 6 1.51
9 0.074 0.616 0.475- 6 1.10
10 0.065 0.490 0.368- 7 1.09
11 0.142 0.462 0.387- 7 1.10
12 0.122 0.566 0.336- 7 1.09
13 0.471 0.566 0.510- 5 1.19
14 0.082 0.525 0.614- 8 1.08
15 0.119 0.439 0.556- 8 1.10
16 0.043 0.464 0.532- 8 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.4666666667
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 22.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4950.0000
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.603652510 0.611551020 0.530227390
0.532132030 0.401860120 0.410491190
0.494605400 0.641034030 0.301418660
0.190514890 0.630632490 0.537050160
0.496105800 0.553620650 0.440629820
0.104175230 0.558162550 0.477151760
0.109306520 0.517006690 0.386569350
0.086456660 0.493089160 0.549181680
0.073671660 0.615846660 0.475456680
0.065320190 0.489564530 0.367621550
0.142358780 0.462365280 0.386849730
0.122252900 0.565730530 0.336085430
0.470732460 0.566195410 0.509590440
0.082092300 0.525174280 0.613525530
0.119493930 0.438797180 0.555651330
0.042734690 0.463948850 0.531977870
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.045454545 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 42
number of dos NEDOS = 301 number of ions NIONS = 16
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 691200
max r-space proj IRMAX = 1588 max aug-charges IRDMAX= 6435
dimension x,y,z NGX = 108 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 216 NGYF= 160 NGZF= 160
support grid NGXF= 216 NGYF= 160 NGZF= 160
ions per type = 4 1 3 8
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 17.73, 17.73 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. 35.88 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -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= -0.111E-25a.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 = 79.90118.71 12.01 1.00
Ionic Valenz
ZVAL = 7.00 14.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.14 1.41 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 62.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 309.38 2087.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.380193 0.718460 1.966673 0.144546
Thomas-Fermi vector in A = 1.314788
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 11
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 : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.60365251 0.61155102 0.53022739
0.53213203 0.40186012 0.41049119
0.49460540 0.64103403 0.30141866
0.19051489 0.63063249 0.53705016
0.49610580 0.55362065 0.44062982
0.10417523 0.55816255 0.47715176
0.10930652 0.51700669 0.38656935
0.08645666 0.49308916 0.54918168
0.07367166 0.61584666 0.47545668
0.06532019 0.48956453 0.36762155
0.14235878 0.46236528 0.38684973
0.12225290 0.56573053 0.33608543
0.47073246 0.56619541 0.50959044
0.08209230 0.52517428 0.61352553
0.11949393 0.43879718 0.55565133
0.04273469 0.46394885 0.53197787
position of ions in cartesian coordinates (Angst):
13.28035522 9.17326530 7.95341085
11.70690466 6.02790180 6.15736785
10.88131880 9.61551045 4.52127990
4.19132758 9.45948735 8.05575240
10.91432760 8.30430975 6.60944730
2.29185506 8.37243825 7.15727640
2.40474344 7.75510035 5.79854025
1.90204652 7.39633740 8.23772520
1.62077652 9.23769990 7.13185020
1.43704418 7.34346795 5.51432325
3.13189316 6.93547920 5.80274595
2.68956380 8.48595795 5.04128145
10.35611412 8.49293115 7.64385660
1.80603060 7.87761420 9.20288295
2.62886646 6.58195770 8.33476995
0.94016318 6.95923275 7.97966805
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 89971
maximum and minimum number of plane-waves per node : 89971 89971
maximum number of plane-waves: 89971
maximum index in each direction:
IXMAX= 35 IYMAX= 24 IZMAX= 24
IXMIN= -35 IYMIN= -24 IZMIN= -24
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 144 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 279495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1891. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 248. kBytes
wavefun : 20184. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 71 NGY = 49 NGZ = 49
(NGX =216 NGY =160 NGZ =160)
gives a total of 170471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 62.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1488
Maximum index for augmentation-charges 2020 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.3746773E+03 (-0.1513424E+04)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4768.52259932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.29316096
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = -0.00226835
eigenvalues EBANDS = -520.77765597
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.67730837 eV
energy without entropy = 374.67957672 energy(sigma->0) = 374.67806449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3123988E+03 (-0.3050743E+03)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4768.52259932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.29316096
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01832016
eigenvalues EBANDS = -833.19706545
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 62.27848740 eV
energy without entropy = 62.26016724 energy(sigma->0) = 62.27238068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1201944E+03 (-0.1195957E+03)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4768.52259932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.29316096
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.05395599
eigenvalues EBANDS = -953.42710426
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91591558 eV
energy without entropy = -57.96987157 energy(sigma->0) = -57.93390091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1361471E+02 (-0.1347836E+02)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4768.52259932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.29316096
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.05891694
eigenvalues EBANDS = -967.04677181
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.53062219 eV
energy without entropy = -71.58953913 energy(sigma->0) = -71.55026117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.2997541E+00 (-0.2979349E+00)
number of electron 62.0000035 magnetization
augmentation part 2.2368995 magnetization
Broyden mixing:
rms(total) = 0.15157E+01 rms(broyden)= 0.15153E+01
rms(prec ) = 0.16353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4768.52259932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.29316096
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.05851638
eigenvalues EBANDS = -967.34612540
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.83037633 eV
energy without entropy = -71.88889271 energy(sigma->0) = -71.84988179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.6240389E+01 (-0.1090205E+01)
number of electron 62.0000031 magnetization
augmentation part 2.1951776 magnetization
Broyden mixing:
rms(total) = 0.82689E+00 rms(broyden)= 0.82673E+00
rms(prec ) = 0.86773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
1.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4808.25431491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 156.04040854
PAW double counting = 3750.96994525 -3766.68749510
entropy T*S EENTRO = 0.02323701
eigenvalues EBANDS = -922.67882469
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.58998722 eV
energy without entropy = -65.61322424 energy(sigma->0) = -65.59773290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1133481E+01 (-0.4419781E+00)
number of electron 62.0000031 magnetization
augmentation part 2.2110691 magnetization
Broyden mixing:
rms(total) = 0.36599E+00 rms(broyden)= 0.36588E+00
rms(prec ) = 0.38173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
1.1638 1.7941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4835.03504580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.23634162
PAW double counting = 4473.76874223 -4491.93625457
entropy T*S EENTRO = 0.02333099
eigenvalues EBANDS = -894.51067697
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.45650583 eV
energy without entropy = -64.47983682 energy(sigma->0) = -64.46428282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1856196E+00 (-0.4151711E-01)
number of electron 62.0000031 magnetization
augmentation part 2.1954986 magnetization
Broyden mixing:
rms(total) = 0.14018E+00 rms(broyden)= 0.14015E+00
rms(prec ) = 0.15210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
2.2495 0.9160 1.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4844.16920904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.96630367
PAW double counting = 4796.71051840 -4816.40511695
entropy T*S EENTRO = 0.02354789
eigenvalues EBANDS = -884.39398686
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.27088623 eV
energy without entropy = -64.29443412 energy(sigma->0) = -64.27873553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.5165661E-01 (-0.9973418E-02)
number of electron 62.0000031 magnetization
augmentation part 2.1952975 magnetization
Broyden mixing:
rms(total) = 0.46520E-01 rms(broyden)= 0.46504E-01
rms(prec ) = 0.58666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
2.2947 1.0322 1.0322 1.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4849.78190704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.39142013
PAW double counting = 4952.90271079 -4973.22591912
entropy T*S EENTRO = 0.02692671
eigenvalues EBANDS = -878.52951776
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.21922962 eV
energy without entropy = -64.24615633 energy(sigma->0) = -64.22820519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.5875911E-02 (-0.9315878E-03)
number of electron 62.0000031 magnetization
augmentation part 2.1967413 magnetization
Broyden mixing:
rms(total) = 0.31647E-01 rms(broyden)= 0.31645E-01
rms(prec ) = 0.45256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
2.3826 1.6301 1.1967 1.1967 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4851.76314901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.45889703
PAW double counting = 4958.55454448 -4978.93266650
entropy T*S EENTRO = 0.03432052
eigenvalues EBANDS = -876.56235689
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.21335371 eV
energy without entropy = -64.24767423 energy(sigma->0) = -64.22479388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1592853E-01 (-0.7953887E-03)
number of electron 62.0000031 magnetization
augmentation part 2.1971471 magnetization
Broyden mixing:
rms(total) = 0.32131E-01 rms(broyden)= 0.32130E-01
rms(prec ) = 0.49944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
2.3504 1.6229 1.1821 1.1821 0.8576 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4853.70345200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.51453490
PAW double counting = 4959.61760609 -4980.03954741
entropy T*S EENTRO = 0.04887283
eigenvalues EBANDS = -874.63249625
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.19742518 eV
energy without entropy = -64.24629801 energy(sigma->0) = -64.21371612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.3623829E-02 (-0.8321400E-04)
number of electron 62.0000031 magnetization
augmentation part 2.1976442 magnetization
Broyden mixing:
rms(total) = 0.47094E-01 rms(broyden)= 0.47094E-01
rms(prec ) = 0.71425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
2.4577 1.8718 1.3395 0.9868 0.9868 0.4433 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4853.66022898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.51526895
PAW double counting = 4960.75242385 -4981.18118414
entropy T*S EENTRO = 0.05105519
eigenvalues EBANDS = -874.67544055
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.20104900 eV
energy without entropy = -64.25210420 energy(sigma->0) = -64.21806740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3673650E-02 (-0.2845103E-03)
number of electron 62.0000031 magnetization
augmentation part 2.1969332 magnetization
Broyden mixing:
rms(total) = 0.16107E-01 rms(broyden)= 0.16106E-01
rms(prec ) = 0.26264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
2.3906 2.3906 1.3352 1.3352 0.9665 0.9665 0.4908 0.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4855.26931236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.55736679
PAW double counting = 4959.11536895 -4979.54731452
entropy T*S EENTRO = 0.04712521
eigenvalues EBANDS = -873.09766609
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.19737535 eV
energy without entropy = -64.24450056 energy(sigma->0) = -64.21308376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6999278E-02 (-0.2002168E-02)
number of electron 62.0000031 magnetization
augmentation part 2.1962334 magnetization
Broyden mixing:
rms(total) = 0.27412E-01 rms(broyden)= 0.27411E-01
rms(prec ) = 0.37856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
2.6225 2.6225 1.6985 1.2495 1.2495 0.8914 0.8914 0.5647 0.5647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4856.44747130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.56464003
PAW double counting = 4948.57135652 -4968.98765261
entropy T*S EENTRO = 0.04689280
eigenvalues EBANDS = -871.94919675
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.20437463 eV
energy without entropy = -64.25126744 energy(sigma->0) = -64.22000557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2043444E-01 (-0.3178913E-03)
number of electron 62.0000031 magnetization
augmentation part 2.1960465 magnetization
Broyden mixing:
rms(total) = 0.72664E-01 rms(broyden)= 0.72664E-01
rms(prec ) = 0.98947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
2.7003 2.7003 2.1401 1.2377 1.2377 0.9412 0.9412 0.5641 0.5641 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4858.07655506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59812829
PAW double counting = 4945.17125825 -4965.60407312
entropy T*S EENTRO = 0.05229842
eigenvalues EBANDS = -870.36292253
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.22480907 eV
energy without entropy = -64.27710750 energy(sigma->0) = -64.24224188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.6768842E-02 (-0.4421478E-02)
number of electron 62.0000031 magnetization
augmentation part 2.1960161 magnetization
Broyden mixing:
rms(total) = 0.28692E-01 rms(broyden)= 0.28691E-01
rms(prec ) = 0.31021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
2.8481 2.7543 1.9627 1.2023 1.2023 1.0146 1.0146 0.5527 0.5527 0.4973
0.4973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4858.60560539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.60048587
PAW double counting = 4942.65405513 -4963.10437766
entropy T*S EENTRO = 0.04797376
eigenvalues EBANDS = -869.80762861
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.21804023 eV
energy without entropy = -64.26601399 energy(sigma->0) = -64.23403148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1263783E-03 (-0.3669702E-03)
number of electron 62.0000031 magnetization
augmentation part 2.1959317 magnetization
Broyden mixing:
rms(total) = 0.26002E-01 rms(broyden)= 0.26002E-01
rms(prec ) = 0.32361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
3.0561 2.6110 1.7950 1.2194 1.2194 1.0030 1.0030 0.5676 0.5389 0.5389
0.4960 0.4960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4858.71525743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.60119773
PAW double counting = 4943.15457593 -4963.60722943
entropy T*S EENTRO = 0.04788764
eigenvalues EBANDS = -869.69639771
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.21816661 eV
energy without entropy = -64.26605425 energy(sigma->0) = -64.23412916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.3082157E-03 (-0.6144728E-05)
number of electron 62.0000031 magnetization
augmentation part 2.1959116 magnetization
Broyden mixing:
rms(total) = 0.20342E-01 rms(broyden)= 0.20342E-01
rms(prec ) = 0.24410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
3.2006 2.7288 2.0961 0.8829 0.8829 1.4123 1.0242 1.0242 1.1097 0.8192
0.8192 0.5459 0.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4858.74804429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.60092640
PAW double counting = 4943.45355363 -4963.90354538
entropy T*S EENTRO = 0.04750750
eigenvalues EBANDS = -869.66531294
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.21785839 eV
energy without entropy = -64.26536590 energy(sigma->0) = -64.23369423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.5040518E-02 (-0.1996581E-03)
number of electron 62.0000031 magnetization
augmentation part 2.1962504 magnetization
Broyden mixing:
rms(total) = 0.12300E-01 rms(broyden)= 0.12300E-01
rms(prec ) = 0.16578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
4.8424 2.4124 2.1912 0.8683 0.8683 0.5492 0.5492 1.2311 1.2311 1.0784
1.0784 0.7596 0.7596 0.8322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4859.32372613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59806848
PAW double counting = 4945.36338551 -4965.80453951
entropy T*S EENTRO = 0.04687627
eigenvalues EBANDS = -869.10002021
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.22289891 eV
energy without entropy = -64.26977519 energy(sigma->0) = -64.23852434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2055497E-02 (-0.4868114E-03)
number of electron 62.0000031 magnetization
augmentation part 2.1963313 magnetization
Broyden mixing:
rms(total) = 0.13562E-01 rms(broyden)= 0.13561E-01
rms(prec ) = 0.17922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
5.2082 2.7424 2.0610 1.4626 1.4626 1.1082 1.1082 1.0621 1.0621 0.8890
0.7691 0.7691 0.6949 0.5500 0.5500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4859.67061063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.60023258
PAW double counting = 4945.15762501 -4965.59212617
entropy T*S EENTRO = 0.04656239
eigenvalues EBANDS = -868.76369425
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.22495441 eV
energy without entropy = -64.27151680 energy(sigma->0) = -64.24047520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2113355E-02 (-0.6431931E-03)
number of electron 62.0000031 magnetization
augmentation part 2.1961986 magnetization
Broyden mixing:
rms(total) = 0.11476E-01 rms(broyden)= 0.11475E-01
rms(prec ) = 0.13773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
6.2093 2.9732 2.1942 2.1942 1.0234 1.0234 1.2821 1.2821 0.5498 0.5498
0.9869 0.9869 0.8761 0.7362 0.7362 0.5931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4859.80550057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59752895
PAW double counting = 4943.30975143 -4963.74154224
entropy T*S EENTRO = 0.04703266
eigenvalues EBANDS = -868.63139467
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.22706776 eV
energy without entropy = -64.27410043 energy(sigma->0) = -64.24274532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1535343E-02 (-0.2952082E-04)
number of electron 62.0000031 magnetization
augmentation part 2.1962468 magnetization
Broyden mixing:
rms(total) = 0.80781E-02 rms(broyden)= 0.80780E-02
rms(prec ) = 0.11360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
6.5326 3.2015 2.4411 1.8029 0.9922 0.9922 1.3420 1.3420 0.5498 0.5498
0.7129 0.7129 1.1717 0.9975 0.9975 0.9054 0.6713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4859.90670404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59419653
PAW double counting = 4944.92966557 -4965.35947620
entropy T*S EENTRO = 0.04680699
eigenvalues EBANDS = -868.53014862
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.22860311 eV
energy without entropy = -64.27541009 energy(sigma->0) = -64.24420543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5911149E-03 (-0.6553352E-05)
number of electron 62.0000031 magnetization
augmentation part 2.1963292 magnetization
Broyden mixing:
rms(total) = 0.16658E-02 rms(broyden)= 0.16656E-02
rms(prec ) = 0.22717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
6.8870 3.2939 2.4519 2.0060 2.0060 1.0021 1.0021 1.2619 1.2619 0.5499
0.5499 0.7242 0.7242 0.9677 0.9677 0.9563 0.8899 0.6640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4859.96649871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59489756
PAW double counting = 4945.14131561 -4965.57051125
entropy T*S EENTRO = 0.04664629
eigenvalues EBANDS = -868.47210039
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.22919422 eV
energy without entropy = -64.27584051 energy(sigma->0) = -64.24474299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.4173947E-03 (-0.5671270E-05)
number of electron 62.0000031 magnetization
augmentation part 2.1962862 magnetization
Broyden mixing:
rms(total) = 0.38397E-02 rms(broyden)= 0.38397E-02
rms(prec ) = 0.53158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
7.1013 3.9851 2.4070 2.4070 1.7695 1.7695 0.9997 0.9997 1.2521 1.2521
0.5499 0.5499 0.7193 0.7193 1.0057 1.0057 0.8901 0.8901 0.6540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4859.99347785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59491372
PAW double counting = 4944.82717979 -4965.25602063
entropy T*S EENTRO = 0.04661732
eigenvalues EBANDS = -868.44588063
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.22961162 eV
energy without entropy = -64.27622893 energy(sigma->0) = -64.24515072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3331022E-03 (-0.6510563E-05)
number of electron 62.0000031 magnetization
augmentation part 2.1962934 magnetization
Broyden mixing:
rms(total) = 0.15772E-02 rms(broyden)= 0.15771E-02
rms(prec ) = 0.21961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
7.8769 4.5475 2.5628 2.5628 1.7066 1.7066 0.9988 0.9988 0.5499 0.5499
1.2673 1.2673 0.7188 0.7188 1.0202 1.0202 0.9742 0.9189 0.7363 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4860.00029455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59391132
PAW double counting = 4944.67985122 -4965.10989249
entropy T*S EENTRO = 0.04667452
eigenvalues EBANDS = -868.43725142
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.22994472 eV
energy without entropy = -64.27661924 energy(sigma->0) = -64.24550289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.1249802E-03 (-0.7206669E-06)
number of electron 62.0000031 magnetization
augmentation part 2.1962913 magnetization
Broyden mixing:
rms(total) = 0.14606E-02 rms(broyden)= 0.14606E-02
rms(prec ) = 0.20367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
8.1089 4.6046 2.4647 2.4647 2.2065 0.9984 0.9984 1.3544 1.3544 0.5499
0.5499 0.7177 0.7177 1.2686 1.0939 1.0939 1.1300 0.8566 0.8278 0.6430
0.6881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4860.00739991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59378855
PAW double counting = 4944.69972410 -4965.12999944
entropy T*S EENTRO = 0.04666288
eigenvalues EBANDS = -868.42990256
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.23006970 eV
energy without entropy = -64.27673258 energy(sigma->0) = -64.24562399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.4155543E-04 (-0.3194352E-06)
number of electron 62.0000031 magnetization
augmentation part 2.1962986 magnetization
Broyden mixing:
rms(total) = 0.57898E-03 rms(broyden)= 0.57896E-03
rms(prec ) = 0.62532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
8.5846 5.0957 2.9860 2.5198 1.7962 1.7549 1.7549 0.9981 0.9981 1.3889
1.3889 0.5499 0.5499 0.7188 0.7188 1.0706 1.0706 0.9398 0.9398 0.8743
0.6560 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4860.00836720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59365165
PAW double counting = 4944.76296647 -4965.19305123
entropy T*S EENTRO = 0.04663254
eigenvalues EBANDS = -868.42900015
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.23011125 eV
energy without entropy = -64.27674380 energy(sigma->0) = -64.24565543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.6576621E-04 (-0.2872951E-06)
number of electron 62.0000031 magnetization
augmentation part 2.1962896 magnetization
Broyden mixing:
rms(total) = 0.62616E-03 rms(broyden)= 0.62614E-03
rms(prec ) = 0.88040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7478
8.8485 5.4028 3.3820 2.2635 2.0069 1.9487 1.9487 0.9980 0.9980 0.5499
0.5499 1.3141 1.3141 0.7188 0.7188 1.0923 1.0923 0.9469 0.9469 0.8966
0.8966 0.6562 0.7090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4860.00499592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59336227
PAW double counting = 4944.70111534 -4965.13104735
entropy T*S EENTRO = 0.04663216
eigenvalues EBANDS = -868.43230019
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.23017702 eV
energy without entropy = -64.27680918 energy(sigma->0) = -64.24572107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.1382649E-04 (-0.7401621E-07)
number of electron 62.0000031 magnetization
augmentation part 2.1962855 magnetization
Broyden mixing:
rms(total) = 0.27615E-03 rms(broyden)= 0.27615E-03
rms(prec ) = 0.37260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7690
8.8969 5.6997 3.5326 2.3983 2.1843 1.9924 1.9924 0.9980 0.9980 0.5499
0.5499 1.3125 1.3125 0.7189 0.7189 1.2664 1.0944 1.0944 1.0154 1.0154
0.9122 0.6549 0.8079 0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4860.00428202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59328932
PAW double counting = 4944.70630860 -4965.13637372
entropy T*S EENTRO = 0.04663676
eigenvalues EBANDS = -868.43282646
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.23019085 eV
energy without entropy = -64.27682760 energy(sigma->0) = -64.24573643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.1003231E-04 (-0.3625680E-07)
number of electron 62.0000031 magnetization
augmentation part 2.1962869 magnetization
Broyden mixing:
rms(total) = 0.12424E-03 rms(broyden)= 0.12423E-03
rms(prec ) = 0.17079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
9.0785 6.2562 3.8606 2.7100 2.1132 2.1132 1.9313 1.9313 0.9980 0.9980
0.5499 0.5499 1.3089 1.3089 0.7189 0.7189 1.1066 1.1066 1.0079 1.0079
0.9402 0.9402 0.6555 0.8039 0.7424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4860.00345875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59324730
PAW double counting = 4944.71444324 -4965.14456675
entropy T*S EENTRO = 0.04663914
eigenvalues EBANDS = -868.43356173
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.23020088 eV
energy without entropy = -64.27684002 energy(sigma->0) = -64.24574726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.5381638E-05 (-0.1658749E-07)
number of electron 62.0000031 magnetization
augmentation part 2.1962869 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1611.61532946
-Hartree energ DENC = -4860.00338969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59324398
PAW double counting = 4944.71380156 -4965.14392442
entropy T*S EENTRO = 0.04663986
eigenvalues EBANDS = -868.43363423
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.23020626 eV
energy without entropy = -64.27684612 energy(sigma->0) = -64.24575288
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0178 1.0894 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -69.3660 2 -70.8804 3 -71.1258 4 -69.5896 5-113.6824
6 -60.2855 7 -58.8551 8 -58.6717 9 -42.4002 10 -42.5703
11 -42.0919 12 -42.1096 13 -49.5277 14 -41.9711 15 -41.9597
16 -42.3278
E-fermi : -5.9094 XC(G=0): -0.7820 alpha+bet : -0.3478
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.0509 2.00000
2 -28.1265 2.00000
3 -28.0662 2.00000
4 -27.9741 2.00000
5 -27.9218 2.00000
6 -20.3761 2.00000
7 -20.2170 2.00000
8 -20.0039 2.00000
9 -18.3967 2.00000
10 -18.3390 2.00000
11 -17.4054 2.00000
12 -14.4142 2.00000
13 -14.4083 2.00000
14 -11.5838 2.00000
15 -11.0839 2.00000
16 -10.3782 2.00000
17 -10.1188 2.00000
18 -9.7356 2.00000
19 -9.3481 2.00000
20 -8.8440 2.00000
21 -8.7282 2.00000
22 -8.2994 2.00000
23 -7.6913 2.00000
24 -7.5962 2.00000
25 -7.4397 2.00000
26 -7.4294 2.00000
27 -6.9266 2.00000
28 -6.0880 2.02033
29 -6.0831 2.01115
30 -6.0739 1.99115
31 -6.0684 1.97737
32 -3.3045 -0.00000
33 -2.8324 -0.00000
34 -2.7295 -0.00000
35 -1.6949 -0.00000
36 -0.5564 0.00000
37 -0.3177 0.00000
38 0.1454 0.00000
39 0.2240 0.00000
40 0.2343 0.00000
41 0.4368 0.00000
42 0.5416 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
37.835 39.307 -0.009 -0.015 -0.027 -0.011 -0.019 -0.035
39.307 40.838 -0.009 -0.015 -0.028 -0.012 -0.020 -0.037
-0.009 -0.009 8.619 0.003 0.005 11.146 0.004 0.006
-0.015 -0.015 0.003 8.623 0.010 0.004 11.150 0.013
-0.027 -0.028 0.005 0.010 8.632 0.006 0.013 11.162
-0.011 -0.012 11.146 0.004 0.006 14.436 0.006 0.008
-0.019 -0.020 0.004 11.150 0.013 0.006 14.441 0.016
-0.035 -0.037 0.006 0.013 11.162 0.008 0.016 14.457
0.008 0.008 -0.007 0.000 -0.002 -0.009 0.000 -0.003
0.005 0.006 -0.004 -0.002 0.000 -0.005 -0.003 0.000
-0.003 -0.003 0.001 -0.004 0.004 0.002 -0.005 0.005
0.016 0.016 0.000 -0.007 -0.003 0.000 -0.008 -0.004
0.010 0.011 0.002 0.000 -0.007 0.003 0.000 -0.009
total augmentation occupancy for first ion, spin component: 1
2.725 -1.081 0.469 0.793 1.416 -0.122 -0.195 -0.327 -0.030 -0.018 0.011 -0.046 -0.034
-1.081 1.377 -0.430 -0.719 -1.294 0.120 0.188 0.322 0.037 0.022 -0.013 0.059 0.043
0.469 -0.430 2.322 0.021 0.070 -0.217 -0.040 -0.074 -0.042 -0.021 0.009 -0.013 0.001
0.793 -0.719 0.021 2.361 0.076 -0.040 -0.267 -0.122 -0.013 -0.019 -0.015 -0.056 -0.017
1.416 -1.294 0.070 0.076 2.482 -0.074 -0.121 -0.401 -0.033 -0.013 0.025 -0.054 -0.059
-0.122 0.120 -0.217 -0.040 -0.074 0.028 0.015 0.025 0.006 0.004 -0.002 0.004 0.002
-0.195 0.188 -0.040 -0.267 -0.121 0.015 0.042 0.040 0.004 0.004 0.001 0.010 0.005
-0.327 0.322 -0.074 -0.122 -0.401 0.025 0.040 0.086 0.008 0.004 -0.004 0.013 0.012
-0.030 0.037 -0.042 -0.013 -0.033 0.006 0.004 0.008 0.002 0.001 -0.001 0.001 0.001
-0.018 0.022 -0.021 -0.019 -0.013 0.004 0.004 0.004 0.001 0.001 -0.000 0.001 0.000
0.011 -0.013 0.009 -0.015 0.025 -0.002 0.001 -0.004 -0.001 -0.000 0.001 -0.000 -0.001
-0.046 0.059 -0.013 -0.056 -0.054 0.004 0.010 0.013 0.001 0.001 -0.000 0.003 0.002
-0.034 0.043 0.001 -0.017 -0.059 0.002 0.005 0.012 0.001 0.000 -0.001 0.002 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.28400 5.28400 5.28400
Ewald 681.67228 404.85462 525.08760 121.13421 -30.57881 140.42242
Hartree 1853.81798 1466.78309 1539.39996 121.14076 -12.55310 128.62301
E(xc) -244.67795 -244.30183 -244.19789 0.04094 -0.02657 0.17724
Local -3445.82069 -2782.34825 -2972.34489 -242.12570 44.42534 -266.02552
n-local 239.07789 237.84988 257.59836 -3.54483 2.66005 -13.21209
augment 157.62725 159.99806 149.16534 1.84943 -1.86278 7.40069
Kinetic 752.53693 750.87409 756.18765 -3.30836 0.47542 -11.83674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4823144 -1.0063229 16.1801412 -4.8135522 2.5395609 -14.4509826
in kB -0.1561118 -0.3257187 5.2370617 -1.5580130 0.8219852 -4.6773812
external PRESSURE = 1.5850771 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.199E+03 -.837E+02 -.129E+03 0.200E+03 0.840E+02 0.129E+03 -.216E+01 -.643E+00 -.132E+01 -.149E-03 -.387E-04 -.111E-03
-.872E+02 0.291E+03 0.515E+02 0.882E+02 -.293E+03 -.520E+02 -.120E+01 0.217E+01 0.248E+00 0.806E-03 0.112E-02 0.647E-03
0.966E+01 -.164E+03 0.250E+03 -.956E+01 0.166E+03 -.253E+03 -.283E+00 -.154E+01 0.232E+01 0.109E-02 -.859E-04 0.991E-03
-.963E+02 -.110E+03 -.710E+02 0.973E+02 0.111E+03 0.715E+02 -.251E+01 -.157E+01 -.163E+01 0.416E-03 0.117E-03 0.114E-03
0.972E+02 -.175E+02 -.313E+02 -.917E+02 0.169E+02 0.273E+02 0.666E+01 -.192E+01 -.131E+02 0.526E-02 0.165E-02 0.257E-02
0.140E+02 -.729E+02 -.279E+01 -.167E+02 0.722E+02 0.273E+01 0.271E+01 0.937E+00 0.915E+00 -.159E-02 -.855E-03 -.794E-03
0.130E+02 0.375E+02 0.129E+03 -.116E+02 -.375E+02 -.130E+03 -.108E+00 0.394E+00 0.113E+01 -.641E-03 -.581E-03 -.798E-03
0.616E+02 0.757E+02 -.979E+02 -.608E+02 -.759E+02 0.991E+02 -.272E-01 0.442E+00 -.124E+01 -.106E-02 -.914E-03 0.148E-03
0.487E+02 -.591E+02 0.297E+01 -.520E+02 0.640E+02 -.290E+01 0.356E+01 -.461E+01 0.132E+00 -.417E-03 0.731E-05 -.135E-03
0.576E+02 0.282E+02 0.366E+02 -.630E+02 -.305E+02 -.381E+02 0.493E+01 0.216E+01 0.159E+01 -.126E-03 -.765E-04 -.970E-04
-.369E+02 0.532E+02 0.209E+02 0.407E+02 -.575E+02 -.210E+02 -.375E+01 0.415E+01 -.222E-02 -.883E-04 -.157E-03 -.157E-03
-.105E+02 -.356E+02 0.601E+02 0.121E+02 0.395E+02 -.642E+02 -.153E+01 -.381E+01 0.396E+01 -.125E-03 -.796E-04 -.196E-03
0.644E+02 -.201E+02 -.111E+03 -.778E+02 0.245E+02 0.135E+03 0.288E+01 -.111E+01 -.602E+01 0.404E-03 0.764E-04 0.491E-04
0.179E+02 -.158E+02 -.684E+02 -.184E+02 0.186E+02 0.741E+02 0.464E+00 -.257E+01 -.522E+01 -.281E-03 -.163E-03 0.144E-03
-.296E+02 0.594E+02 -.215E+02 0.334E+02 -.636E+02 0.220E+02 -.371E+01 0.414E+01 -.580E+00 -.143E-03 -.258E-03 0.357E-04
0.647E+02 0.355E+02 -.147E+01 -.702E+02 -.380E+02 0.465E-01 0.498E+01 0.231E+01 0.123E+01 -.200E-03 -.118E-03 0.131E-05
-----------------------------------------------------------------------------------------------
-.109E+02 0.108E+01 0.176E+02 0.853E-13 0.853E-13 0.555E-13 0.109E+02 -.108E+01 -.176E+02 0.316E-02 -.357E-03 0.242E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.28036 9.17327 7.95341 -1.283856 -0.368464 -0.826485
11.70690 6.02790 6.15737 -0.200657 -0.237199 -0.211896
10.88132 9.61551 4.52128 -0.184353 -0.174715 0.139796
4.19133 9.45949 8.05575 -1.546760 -0.989931 -1.087228
10.91433 8.30431 6.60945 12.174678 -2.514566 -17.018682
2.29186 8.37244 7.15728 -0.018249 0.262100 0.854141
2.40474 7.75510 5.79854 1.301046 0.362367 0.191085
1.90205 7.39634 8.23773 0.741061 0.272991 -0.032980
1.62078 9.23770 7.13185 0.312494 0.301290 0.201048
1.43704 7.34347 5.51432 -0.475895 -0.118111 0.042152
3.13189 6.93548 5.80275 0.071189 -0.131637 -0.118261
2.68956 8.48596 5.04128 0.097911 0.126327 -0.226627
10.35611 8.49293 7.64386 -10.508258 3.299449 17.921740
1.80603 7.87761 9.20288 -0.063950 0.220817 0.421018
2.62887 6.58196 8.33477 0.075333 -0.099105 -0.052801
0.94016 6.95923 7.97967 -0.491734 -0.211612 -0.196020
-----------------------------------------------------------------------------------
total drift: -0.000257 -0.000114 0.007979
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -64.2302062600 eV
energy without entropy= -64.2768461211 energy(sigma->0) = -64.24575288
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 1.443 2.786 0.004 4.232
2 1.446 2.810 0.012 4.268
3 1.447 2.797 0.012 4.257
4 1.446 2.761 0.006 4.213
5 1.038 1.159 9.993 12.189
6 0.684 1.344 0.029 2.056
7 0.676 1.525 0.027 2.227
8 0.676 1.524 0.027 2.227
9 0.166 0.002 0.000 0.169
10 0.164 0.002 0.000 0.166
11 0.165 0.002 0.000 0.167
12 0.166 0.002 0.000 0.168
13 0.210 0.004 0.000 0.214
14 0.167 0.002 0.000 0.170
15 0.165 0.002 0.000 0.167
16 0.166 0.002 0.000 0.168
--------------------------------------------------
tot 10.23 16.72 10.11 37.06
total amount of memory used by VASP MPI-rank0 279495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1891. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 248. kBytes
wavefun : 20184. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 202.433
User time (sec): 184.421
System time (sec): 18.011
Elapsed time (sec): 203.860
Maximum memory used (kb): 887272.
Average memory used (kb): N/A
Minor page faults: 298094
Major page faults: 0
Voluntary context switches: 6848