vasp.6.2.1 16May21 (build Apr 11 2022 11:28:20) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:50:49-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu_ncl from s
vn 16685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.12.03 23:33:32
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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)
LORBIT = 10
LSORBIT = .TRUE.
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 F 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.384 0.427 0.537- 10 1.35 5 1.35 6 1.36 2 1.51
2 0.440 0.543 0.405- 4 1.33 1 1.51 3 1.51
3 0.580 0.529 0.335- 8 1.35 7 1.35 9 1.37 2 1.51
4 0.350 0.589 0.290- 2 1.33
5 0.263 0.480 0.587- 1 1.35
6 0.369 0.269 0.477- 1 1.36
7 0.616 0.674 0.259- 3 1.35
8 0.670 0.493 0.455- 3 1.35
9 0.586 0.406 0.217- 3 1.37
10 0.466 0.418 0.672- 1 1.35
11 0.462 0.790 0.540-
12 0.463 0.899 0.543-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.384492240 0.427385740 0.537195810
0.439669790 0.542818500 0.404607300
0.579722090 0.529410910 0.334943580
0.350116610 0.588802050 0.290371100
0.262623710 0.480444200 0.587248730
0.369330710 0.269068290 0.476895400
0.615792960 0.674124780 0.259442180
0.670003960 0.492905950 0.455109620
0.585919770 0.406387840 0.216778590
0.465703360 0.418241350 0.671634370
0.461802080 0.789571450 0.540405170
0.463212860 0.898913320 0.543209820
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
----------------------------------------------------------------------------------------
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 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
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
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 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 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
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 = T non collinear calculations
LSORBIT = T 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 13.05 13.05*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
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 = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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 = 10 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 collinear 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 56
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
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 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 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
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38449224 0.42738574 0.53719581
0.43966979 0.54281850 0.40460730
0.57972209 0.52941091 0.33494358
0.35011661 0.58880205 0.29037110
0.26262371 0.48044420 0.58724873
0.36933071 0.26906829 0.47689540
0.61579296 0.67412478 0.25944218
0.67000396 0.49290595 0.45510962
0.58591977 0.40638784 0.21677859
0.46570336 0.41824135 0.67163437
0.46180208 0.78957145 0.54040517
0.46321286 0.89891332 0.54320982
position of ions in cartesian coordinates (Angst):
3.84492240 3.41908592 4.29756648
4.39669790 4.34254800 3.23685840
5.79722090 4.23528728 2.67954864
3.50116610 4.71041640 2.32296880
2.62623710 3.84355360 4.69798984
3.69330710 2.15254632 3.81516320
6.15792960 5.39299824 2.07553744
6.70003960 3.94324760 3.64087696
5.85919770 3.25110272 1.73422872
4.65703360 3.34593080 5.37307496
4.61802080 6.31657160 4.32324136
4.63212860 7.19130656 4.34567856
Euler angles ALPHA= 0.0000000 BETA= 0.0000000
transformation matrix from SAXIS to cartesian coordinates
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
transformation matrix from cartesian coordinates to SAXIS
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 23266
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 23184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 23172
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 23172
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 23240
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 23240
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 23400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 23216
maximum and minimum number of plane-waves per node : 23400 23172
maximum number of plane-waves: 23400
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 160402. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. kBytes
fftplans : 11372. kBytes
grid : 51200. kBytes
one-center: 147. kBytes
wavefun : 66412. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 398 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.6518900E+03 (-0.2262853E+04)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5919.89835054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.32744597
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00947849
eigenvalues EBANDS = -389.06756464
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 651.88995440 eV
energy without entropy = 651.88047592 energy(sigma->0) = 651.88679491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5611489E+03 (-0.5294024E+03)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5919.89835054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.32744597
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00709111
eigenvalues EBANDS = -950.19990048
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.74104896 eV
energy without entropy = 90.74814008 energy(sigma->0) = 90.74341267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1100573E+03 (-0.1083815E+03)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5919.89835054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.32744597
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00267614
eigenvalues EBANDS = -1060.26698807
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.31627138 eV
energy without entropy = -19.31894752 energy(sigma->0) = -19.31716343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3583089E+01 (-0.3564590E+01)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5919.89835054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.32744597
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00584137
eigenvalues EBANDS = -1063.85324222
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.89936030 eV
energy without entropy = -22.90520167 energy(sigma->0) = -22.90130742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.758 1.422 0.000 2.180
2 0.870 2.067 0.000 2.938
3 0.757 1.417 0.000 2.174
4 1.787 4.543 0.000 6.330
5 1.790 4.527 0.000 6.316
6 1.792 4.550 0.000 6.342
7 1.790 4.530 0.000 6.320
8 1.789 4.522 0.000 6.311
9 1.792 4.543 0.000 6.335
10 1.789 4.527 0.000 6.316
11 0.295 0.014 0.000 0.308
12 0.303 0.011 0.000 0.314
--------------------------------------------------
tot 15.511 36.673 0.000 52.184
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.007 -0.000 0.000 0.007
2 0.006 -0.014 0.000 -0.008
3 0.007 -0.000 0.000 0.007
4 0.003 0.028 0.000 0.031
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.030
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.030 0.000 0.033
10 0.003 0.029 0.000 0.032
11 0.170 0.008 0.000 0.178
12 0.175 0.006 0.000 0.181
--------------------------------------------------
tot 0.385 0.200 0.000 0.585
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.007 0.000 0.000 0.007
2 0.006 -0.014 0.000 -0.008
3 0.007 0.000 0.000 0.007
4 0.003 0.028 0.000 0.031
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.030
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.030 0.000 0.033
10 0.003 0.029 0.000 0.032
11 0.170 0.008 0.000 0.178
12 0.175 0.006 0.000 0.181
--------------------------------------------------
tot 0.385 0.200 0.000 0.585
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.007 0.000 0.000 0.007
2 0.006 -0.014 0.000 -0.008
3 0.007 0.000 0.000 0.007
4 0.003 0.028 0.000 0.031
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.030
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.030 0.000 0.033
10 0.003 0.029 0.000 0.032
11 0.170 0.008 0.000 0.178
12 0.175 0.006 0.000 0.181
--------------------------------------------------
tot 0.385 0.200 0.000 0.585
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1052820E+00 (-0.1049509E+00)
number of electron 62.9999875 magnetization 6.8270713 6.8270327 6.8270390
augmentation part 9.6791202 magnetization 6.3673616 6.3674408 6.3674082
Broyden mixing:
rms(total) = 0.40917E+01 rms(broyden)= 0.40895E+01
rms(prec ) = 0.42332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5919.89835054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.32744597
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579841
eigenvalues EBANDS = -1063.95848122
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.00464226 eV
energy without entropy = -23.01044067 energy(sigma->0) = -23.00657507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.4005824E+02 (-0.1175490E+02)
number of electron 62.9999879 magnetization 4.2242596 4.2240346 4.2231860
augmentation part 9.5284643 magnetization 3.3187993 3.3192438 3.3203583
Broyden mixing:
rms(total) = 0.12780E+01 rms(broyden)= 0.12766E+01
rms(prec ) = 0.13599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
0.8675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5994.51471401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17462285
PAW double counting = 4712.97991340 -4752.31927030
entropy T*S EENTRO = -0.01388197
eigenvalues EBANDS = -977.22190354
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 17.05359983 eV
energy without entropy = 17.06748180 energy(sigma->0) = 17.05822715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.5538597E+02 (-0.7335899E+01)
number of electron 62.9999883 magnetization 3.1846399 3.1838801 3.1840083
augmentation part 9.1171426 magnetization 2.4981806 2.4994126 2.4974800
Broyden mixing:
rms(total) = 0.91731E+00 rms(broyden)= 0.91670E+00
rms(prec ) = 0.10824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7850
0.7850 0.7850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -6032.34907354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.70636307
PAW double counting = 5118.73507519 -5158.54055443
entropy T*S EENTRO = 0.00617766
eigenvalues EBANDS = -959.85919564
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.33237430 eV
energy without entropy = -38.33855196 energy(sigma->0) = -38.33443352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.6323813E+01 (-0.4434804E+00)
number of electron 62.9999884 magnetization 1.4615376 1.4604325 1.4615762
augmentation part 9.1171187 magnetization 0.8334044 0.8334987 0.8331307
Broyden mixing:
rms(total) = 0.58309E+00 rms(broyden)= 0.58297E+00
rms(prec ) = 0.69863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
1.1953 1.1953 0.7357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -6020.08648083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.55856915
PAW double counting = 5255.73317659 -5294.78545870
entropy T*S EENTRO = 0.00606838
eigenvalues EBANDS = -974.05089538
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.65618738 eV
energy without entropy = -44.66225576 energy(sigma->0) = -44.65821017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1273750E+02 (-0.1065970E+01)
number of electron 62.9999885 magnetization 0.9081054 0.9091439 0.9101111
augmentation part 9.1482112 magnetization 0.3681219 0.3655067 0.3662343
Broyden mixing:
rms(total) = 0.19307E+00 rms(broyden)= 0.19281E+00
rms(prec ) = 0.22175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
1.4114 1.1210 0.7895 0.7895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5999.81591506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.39809595
PAW double counting = 5496.23342716 -5534.03482395
entropy T*S EENTRO = 0.00595641
eigenvalues EBANDS = -998.14926215
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.39368825 eV
energy without entropy = -57.39964466 energy(sigma->0) = -57.39567372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.803 1.554 0.000 2.356
2 0.844 1.643 0.000 2.487
3 0.802 1.550 0.000 2.352
4 1.785 4.384 0.000 6.169
5 1.787 4.389 0.000 6.176
6 1.788 4.383 0.000 6.171
7 1.787 4.386 0.000 6.173
8 1.787 4.388 0.000 6.175
9 1.788 4.381 0.000 6.169
10 1.788 4.388 0.000 6.176
11 0.541 0.015 0.000 0.557
12 0.529 0.015 0.000 0.544
--------------------------------------------------
tot 16.028 35.475 0.000 51.503
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.002 0.000 -0.004
2 0.022 0.227 0.000 0.249
3 -0.002 -0.002 0.000 -0.004
4 0.001 0.052 0.000 0.053
5 0.000 0.001 0.000 0.001
6 0.001 0.017 0.000 0.017
7 0.000 0.001 0.000 0.001
8 0.000 0.000 0.000 0.000
9 0.000 0.014 0.000 0.015
10 -0.000 -0.001 0.000 -0.001
11 -0.007 0.002 0.000 -0.005
12 0.014 -0.000 0.000 0.014
--------------------------------------------------
tot 0.028 0.308 0.000 0.336
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.002 0.000 -0.004
2 0.023 0.229 0.000 0.252
3 -0.002 -0.003 0.000 -0.004
4 0.000 0.052 0.000 0.053
5 0.000 0.001 0.000 0.001
6 0.001 0.017 0.000 0.017
7 0.000 0.002 0.000 0.002
8 0.000 0.000 0.000 0.000
9 0.000 0.015 0.000 0.015
10 -0.000 -0.001 0.000 -0.001
11 -0.007 0.002 0.000 -0.005
12 0.015 -0.000 0.000 0.014
--------------------------------------------------
tot 0.029 0.310 0.000 0.339
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.002 0.000 -0.004
2 0.023 0.229 0.000 0.252
3 -0.002 -0.003 0.000 -0.004
4 0.001 0.053 0.000 0.053
5 0.000 0.001 0.000 0.001
6 0.001 0.017 0.000 0.017
7 0.000 0.002 0.000 0.002
8 0.000 0.000 0.000 0.000
9 0.000 0.015 0.000 0.015
10 -0.000 -0.001 0.000 -0.001
11 -0.007 0.002 0.000 -0.005
12 0.015 -0.000 0.000 0.014
--------------------------------------------------
tot 0.029 0.311 0.000 0.339
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2252480E+01 (-0.1251337E+00)
number of electron 62.9999886 magnetization 0.7506858 0.7523289 0.7533283
augmentation part 9.1325327 magnetization 0.2349236 0.2345046 0.2348152
Broyden mixing:
rms(total) = 0.10801E+00 rms(broyden)= 0.10787E+00
rms(prec ) = 0.13290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
1.8095 0.9577 0.9577 0.9612 0.6431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5993.85058120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.60980704
PAW double counting = 5578.45543480 -5616.06664250
entropy T*S EENTRO = 0.00595155
eigenvalues EBANDS = -1004.76897098
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64616789 eV
energy without entropy = -59.65211944 energy(sigma->0) = -59.64815174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4006458E+00 (-0.1020606E-01)
number of electron 62.9999885 magnetization 0.6377504 0.6400966 0.6411881
augmentation part 9.1280359 magnetization 0.1257066 0.1257648 0.1257222
Broyden mixing:
rms(total) = 0.65527E-01 rms(broyden)= 0.65506E-01
rms(prec ) = 0.85249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
1.8673 1.1867 1.1867 0.9555 0.7808 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5990.27797985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.19403555
PAW double counting = 5605.60105565 -5643.15904370
entropy T*S EENTRO = 0.00595100
eigenvalues EBANDS = -1008.37966571
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.04681366 eV
energy without entropy = -60.05276467 energy(sigma->0) = -60.04879733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2115748E+00 (-0.5149004E-02)
number of electron 62.9999885 magnetization 0.5849694 0.5877971 0.5889348
augmentation part 9.1286726 magnetization 0.0762880 0.0759760 0.0763070
Broyden mixing:
rms(total) = 0.28726E-01 rms(broyden)= 0.28709E-01
rms(prec ) = 0.40373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
1.9908 1.3227 1.3227 1.0559 0.7827 0.7827 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5985.47487522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.83981505
PAW double counting = 5626.95808759 -5664.47809572
entropy T*S EENTRO = 0.00594546
eigenvalues EBANDS = -1013.07809905
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.25838850 eV
energy without entropy = -60.26433396 energy(sigma->0) = -60.26037032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5002598E-01 (-0.1580933E-02)
number of electron 62.9999885 magnetization 0.5691027 0.5716395 0.5730120
augmentation part 9.1310122 magnetization 0.0611657 0.0623355 0.0619719
Broyden mixing:
rms(total) = 0.18336E-01 rms(broyden)= 0.18329E-01
rms(prec ) = 0.25628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.1714 1.4274 1.4274 1.0335 0.8836 0.8836 0.6522 0.5471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5982.91316631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.72209234
PAW double counting = 5637.49379717 -5674.99166373
entropy T*S EENTRO = 0.00594377
eigenvalues EBANDS = -1015.59425111
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.30841448 eV
energy without entropy = -60.31435825 energy(sigma->0) = -60.31039574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2041920E-02 (-0.5500485E-03)
number of electron 62.9999885 magnetization 0.5673220 0.5699541 0.5713327
augmentation part 9.1315475 magnetization 0.0605426 0.0604854 0.0609215
Broyden mixing:
rms(total) = 0.95661E-02 rms(broyden)= 0.95617E-02
rms(prec ) = 0.15579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
2.2870 1.5834 1.5834 0.9772 0.9772 0.9063 0.7277 0.6437 0.4931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5981.79515603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69673667
PAW double counting = 5641.75948031 -5679.25821974
entropy T*S EENTRO = 0.00594309
eigenvalues EBANDS = -1016.68807410
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31045640 eV
energy without entropy = -60.31639949 energy(sigma->0) = -60.31243743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.563 0.000 2.369
2 0.842 1.640 0.000 2.482
3 0.805 1.559 0.000 2.364
4 1.785 4.374 0.000 6.159
5 1.788 4.389 0.000 6.177
6 1.788 4.383 0.000 6.171
7 1.788 4.386 0.000 6.174
8 1.788 4.389 0.000 6.177
9 1.788 4.380 0.000 6.168
10 1.788 4.390 0.000 6.178
11 0.536 0.016 0.000 0.552
12 0.528 0.015 0.000 0.543
--------------------------------------------------
tot 16.031 35.482 0.000 51.513
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.004
2 0.023 0.227 0.000 0.250
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.055
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.328 0.000 0.363
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.022 0.227 0.000 0.249
3 -0.001 -0.002 0.000 -0.003
4 0.001 0.056 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.034 0.330 0.000 0.364
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.228 0.000 0.251
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.021
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.330 0.000 0.365
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.3336375E-03 (-0.3130609E-03)
number of electron 62.9999885 magnetization 0.5707253 0.5734070 0.5748506
augmentation part 9.1307653 magnetization 0.0638906 0.0644962 0.0643950
Broyden mixing:
rms(total) = 0.70758E-02 rms(broyden)= 0.70726E-02
rms(prec ) = 0.10633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.4905 1.6862 1.5722 1.0686 1.0686 0.8993 0.7501 0.7501 0.6153 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5981.04757855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.68693130
PAW double counting = 5644.06488103 -5681.57465301
entropy T*S EENTRO = 0.00594282
eigenvalues EBANDS = -1017.41514704
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31079004 eV
energy without entropy = -60.31673286 energy(sigma->0) = -60.31277098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1342633E-02 (-0.1942024E-03)
number of electron 62.9999885 magnetization 0.5738460 0.5765506 0.5779711
augmentation part 9.1304002 magnetization 0.0670616 0.0673344 0.0677125
Broyden mixing:
rms(total) = 0.48042E-02 rms(broyden)= 0.48019E-02
rms(prec ) = 0.71267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
2.7099 1.9055 1.3794 1.1427 1.1427 0.9787 0.7908 0.7908 0.6312 0.5429
0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5980.50994473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67872206
PAW double counting = 5645.04428970 -5682.56051189
entropy T*S EENTRO = 0.00594306
eigenvalues EBANDS = -1017.93946427
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31213267 eV
energy without entropy = -60.31807573 energy(sigma->0) = -60.31411369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1311008E-02 (-0.1284188E-03)
number of electron 62.9999885 magnetization 0.5765217 0.5791204 0.5806113
augmentation part 9.1306549 magnetization 0.0696674 0.0700848 0.0700574
Broyden mixing:
rms(total) = 0.37815E-02 rms(broyden)= 0.37802E-02
rms(prec ) = 0.53278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
2.8770 2.0332 1.3716 1.1547 1.1547 1.0573 0.8752 0.8752 0.6868 0.6308
0.4518 0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5980.23878958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67409839
PAW double counting = 5645.15163426 -5682.66844925
entropy T*S EENTRO = 0.00594354
eigenvalues EBANDS = -1018.20671442
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31344368 eV
energy without entropy = -60.31938722 energy(sigma->0) = -60.31542486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.9015679E-03 (-0.1164959E-03)
number of electron 62.9999885 magnetization 0.5772155 0.5797830 0.5812586
augmentation part 9.1310342 magnetization 0.0702071 0.0705102 0.0708666
Broyden mixing:
rms(total) = 0.29435E-02 rms(broyden)= 0.29423E-02
rms(prec ) = 0.37729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
3.1642 2.2304 1.5757 1.2115 1.2115 1.0166 1.0166 0.7884 0.7884 0.6389
0.5549 0.4274 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5980.01235546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67103895
PAW double counting = 5645.11886753 -5682.63531199
entropy T*S EENTRO = 0.00594406
eigenvalues EBANDS = -1018.43136172
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31434525 eV
energy without entropy = -60.32028930 energy(sigma->0) = -60.31632660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2796196E-03 (-0.6438999E-04)
number of electron 62.9999885 magnetization 0.5767778 0.5793397 0.5808289
augmentation part 9.1311367 magnetization 0.0697853 0.0701593 0.0702335
Broyden mixing:
rms(total) = 0.19071E-02 rms(broyden)= 0.19063E-02
rms(prec ) = 0.25168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
3.5897 2.3737 1.7176 1.2776 1.2776 1.0038 1.0038 0.8148 0.8148 0.6862
0.6276 0.4444 0.4282 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5979.90028767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67026009
PAW double counting = 5645.15409495 -5682.67065584
entropy T*S EENTRO = 0.00594429
eigenvalues EBANDS = -1018.54281408
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31462487 eV
energy without entropy = -60.32056916 energy(sigma->0) = -60.31660630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.563 0.000 2.369
2 0.842 1.640 0.000 2.482
3 0.805 1.559 0.000 2.364
4 1.785 4.375 0.000 6.160
5 1.788 4.389 0.000 6.177
6 1.788 4.383 0.000 6.171
7 1.788 4.386 0.000 6.174
8 1.788 4.389 0.000 6.177
9 1.788 4.380 0.000 6.168
10 1.788 4.390 0.000 6.178
11 0.536 0.016 0.000 0.551
12 0.527 0.015 0.000 0.542
--------------------------------------------------
tot 16.030 35.484 0.000 51.514
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.227 0.000 0.249
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.055
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.328 0.000 0.362
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.228 0.000 0.250
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.329 0.000 0.364
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.228 0.000 0.251
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.330 0.000 0.365
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2208135E-03 (-0.3150212E-04)
number of electron 62.9999885 magnetization 0.5759842 0.5785335 0.5800221
augmentation part 9.1310619 magnetization 0.0690182 0.0692831 0.0694820
Broyden mixing:
rms(total) = 0.12612E-02 rms(broyden)= 0.12603E-02
rms(prec ) = 0.17667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
3.8099 2.4125 1.7742 1.3114 1.3114 0.9907 0.9907 0.8372 0.8372 0.7434
0.6333 0.5523 0.4298 0.3888 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5979.86442595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67033294
PAW double counting = 5645.22097229 -5682.73776373
entropy T*S EENTRO = 0.00594433
eigenvalues EBANDS = -1018.57873896
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31484568 eV
energy without entropy = -60.32079001 energy(sigma->0) = -60.31682712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2318028E-03 (-0.2397659E-04)
number of electron 62.9999885 magnetization 0.5752240 0.5777238 0.5792186
augmentation part 9.1309586 magnetization 0.0681969 0.0685523 0.0687307
Broyden mixing:
rms(total) = 0.12886E-02 rms(broyden)= 0.12873E-02
rms(prec ) = 0.15603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
4.0524 2.4542 1.8470 1.3743 1.3743 1.0378 1.0378 1.0381 0.8069 0.8069
0.6752 0.6290 0.4482 0.4482 0.3508 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5979.85092390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67038459
PAW double counting = 5645.26405702 -5682.78086135
entropy T*S EENTRO = 0.00594431
eigenvalues EBANDS = -1018.59251153
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31507748 eV
energy without entropy = -60.32102179 energy(sigma->0) = -60.31705892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1969886E-03 (-0.1933754E-04)
number of electron 62.9999885 magnetization 0.5750528 0.5775328 0.5790316
augmentation part 9.1309148 magnetization 0.0680081 0.0684072 0.0685927
Broyden mixing:
rms(total) = 0.97782E-03 rms(broyden)= 0.97673E-03
rms(prec ) = 0.11333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
4.3542 2.5533 1.9882 1.5405 1.2738 1.2738 1.0345 1.0345 0.8253 0.8253
0.6918 0.6315 0.5230 0.4276 0.3990 0.3201 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5979.84321661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67011992
PAW double counting = 5645.25619819 -5682.77272059
entropy T*S EENTRO = 0.00594427
eigenvalues EBANDS = -1018.60043304
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31527447 eV
energy without entropy = -60.32121874 energy(sigma->0) = -60.31725589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.6527237E-04 (-0.1128704E-04)
number of electron 62.9999885 magnetization 0.5750332 0.5775196 0.5790190
augmentation part 9.1309394 magnetization 0.0681479 0.0683517 0.0684723
Broyden mixing:
rms(total) = 0.68598E-03 rms(broyden)= 0.68526E-03
rms(prec ) = 0.81329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
4.6436 2.7239 2.1141 1.7133 1.2630 1.2630 1.0010 1.0010 0.8444 0.8444
0.7163 0.6533 0.6133 0.4436 0.4436 0.3480 0.2985 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5979.84294138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66985140
PAW double counting = 5645.21795027 -5682.73424817
entropy T*S EENTRO = 0.00594426
eigenvalues EBANDS = -1018.60072951
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31533974 eV
energy without entropy = -60.32128400 energy(sigma->0) = -60.31732116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3433861E-04 (-0.6688706E-05)
number of electron 62.9999885 magnetization 0.5750683 0.5775464 0.5790458
augmentation part 9.1309758 magnetization 0.0680522 0.0683952 0.0686023
Broyden mixing:
rms(total) = 0.47877E-03 rms(broyden)= 0.47821E-03
rms(prec ) = 0.58368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
4.7941 2.8307 2.1453 1.7568 1.2590 1.2590 0.9811 0.9811 0.8725 0.8725
0.7499 0.6981 0.6252 0.4970 0.4565 0.3850 0.3309 0.2766 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5979.84520742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66964961
PAW double counting = 5645.17650557 -5682.69268861
entropy T*S EENTRO = 0.00594425
eigenvalues EBANDS = -1018.59841087
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31537408 eV
energy without entropy = -60.32131834 energy(sigma->0) = -60.31735550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.563 0.000 2.369
2 0.842 1.640 0.000 2.482
3 0.805 1.559 0.000 2.364
4 1.785 4.375 0.000 6.160
5 1.788 4.389 0.000 6.177
6 1.788 4.382 0.000 6.171
7 1.788 4.386 0.000 6.174
8 1.788 4.389 0.000 6.177
9 1.788 4.380 0.000 6.168
10 1.788 4.390 0.000 6.178
11 0.536 0.016 0.000 0.551
12 0.527 0.015 0.000 0.542
--------------------------------------------------
tot 16.031 35.483 0.000 51.514
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.226 0.000 0.249
3 -0.001 -0.002 0.000 -0.003
4 0.001 0.055 0.000 0.055
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.328 0.000 0.363
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.228 0.000 0.250
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.330 0.000 0.364
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.228 0.000 0.251
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.330 0.000 0.365
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2388388E-04 (-0.5413970E-05)
number of electron 62.9999885 magnetization 0.5751031 0.5775701 0.5790724
augmentation part 9.1310012 magnetization 0.0680854 0.0684435 0.0686053
Broyden mixing:
rms(total) = 0.48093E-03 rms(broyden)= 0.48065E-03
rms(prec ) = 0.54219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
4.9486 2.9535 2.1689 1.7940 1.2542 1.2542 1.0096 1.0096 0.9016 0.8721
0.8721 0.7363 0.6232 0.6232 0.4437 0.4437 0.3482 0.3031 0.2616 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5979.84977212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66955356
PAW double counting = 5645.14024748 -5682.65643585
entropy T*S EENTRO = 0.00594425
eigenvalues EBANDS = -1018.59376868
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31539797 eV
energy without entropy = -60.32134222 energy(sigma->0) = -60.31737938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.2264184E-04 (-0.3526801E-05)
number of electron 62.9999885 magnetization 0.5751163 0.5775829 0.5790887
augmentation part 9.1310113 magnetization 0.0681819 0.0684334 0.0685620
Broyden mixing:
rms(total) = 0.38078E-03 rms(broyden)= 0.38035E-03
rms(prec ) = 0.42181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
5.1339 3.1002 2.2024 1.8420 1.3078 1.3078 1.1681 1.0103 1.0103 0.8501
0.8501 0.7796 0.6614 0.6290 0.4727 0.4631 0.3771 0.3366 0.2844 0.2413
0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5979.85625887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66955021
PAW double counting = 5645.11297460 -5682.62925343
entropy T*S EENTRO = 0.00594425
eigenvalues EBANDS = -1018.58721076
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31542061 eV
energy without entropy = -60.32136486 energy(sigma->0) = -60.31740202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1191596E-04 (-0.2237767E-05)
number of electron 62.9999885 magnetization 0.5751223 0.5775862 0.5790957
augmentation part 9.1310050 magnetization 0.0681454 0.0684219 0.0686217
Broyden mixing:
rms(total) = 0.29670E-03 rms(broyden)= 0.29617E-03
rms(prec ) = 0.32843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
5.3317 3.2520 2.2702 1.8907 1.3877 1.3087 1.3087 0.9798 0.9798 0.8737
0.8737 0.8009 0.6803 0.6281 0.5550 0.4639 0.4196 0.3457 0.3043 0.2689
0.2280 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5979.86129690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66963086
PAW double counting = 5645.10736186 -5682.62373960
entropy T*S EENTRO = 0.00594425
eigenvalues EBANDS = -1018.58216638
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31543252 eV
energy without entropy = -60.32137677 energy(sigma->0) = -60.31741394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.6303263E-05 (-0.1336430E-05)
number of electron 62.9999885 magnetization 0.5751223 0.5775862 0.5790957
augmentation part 9.1310050 magnetization 0.0681454 0.0684219 0.0686217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1559.64886395
-Hartree energ DENC = -5979.86416759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66971230
PAW double counting = 5645.11308344 -5682.62951969
entropy T*S EENTRO = 0.00594425
eigenvalues EBANDS = -1018.57932493
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31543883 eV
energy without entropy = -60.32138308 energy(sigma->0) = -60.31742024
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -64.5666 2 -61.6525 3 -64.5265 4 -86.7934 5 -86.2905
6 -86.2056 7 -86.2142 8 -86.3290 9 -86.1280 10 -86.3304
11 -40.3202 12 -40.2502
E-fermi : -5.5314 XC(G=0): -2.7154 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7726 1.00000
2 -32.7304 1.00000
3 -32.5907 1.00000
4 -32.5654 1.00000
5 -31.6772 1.00000
6 -31.4800 1.00000
7 -30.4726 1.00000
8 -30.4587 1.00000
9 -30.4039 1.00000
10 -30.3930 1.00000
11 -30.3358 1.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 3
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 4
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.574 0.000 14.071 0.000 -0.005 0.000 0.006 0.000 -0.003 0.000 0.015 0.000 -0.017 0.000 0.009 0.000
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-0.005 0.000 -0.006 0.000 -4.698 0.000 -0.005 0.000 0.003 0.003 9.210 0.000 0.011 0.000 -0.007 -0.006
0.006 0.000 0.007 0.000 -0.005 0.000 -4.699 0.000 -0.004 0.000 0.011 0.000 9.210 0.000 0.007 0.000
-0.003 0.000 -0.004 0.000 0.003 -0.003 -0.004 0.000 -4.703 0.000 -0.007 0.006 0.007 0.000 9.219 0.000
0.015 0.000 0.019 0.000 9.210 0.000 0.011 0.000 -0.007 -0.006 -20.214 0.000 -0.022 0.000 0.013 0.015
-0.017 0.000 -0.023 0.000 0.011 0.000 9.210 0.000 0.007 0.000 -0.022 0.000 -20.211 0.000 -0.015 0.000
0.009 0.000 0.012 0.000 -0.007 0.006 0.007 0.000 9.219 0.000 0.013 -0.015 -0.015 0.000 -20.231 0.000
pseudopotential strength for first ion, spin component: 2
-0.000 0.000 -0.001 0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000
-0.001 0.001 -0.001 0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.001 -0.001 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.001 -0.001 -0.000 -0.002 0.000 -0.000 -0.002 0.002 0.001 0.006 -0.001 0.001
-0.000 0.000 -0.000 0.000 -0.000 0.003 -0.000 0.000 -0.003 -0.000 0.001 -0.007 0.000 -0.000 0.006 0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.003 -0.000 0.000 -0.000 -0.001 0.001 -0.007 0.000 -0.001 0.001
0.001 -0.001 0.001 -0.001 -0.002 0.002 0.001 0.006 -0.001 0.001 0.003 -0.004 -0.001 -0.014 0.001 -0.001
0.000 -0.000 0.000 -0.000 0.001 -0.007 0.000 -0.000 0.006 0.000 -0.001 0.016 -0.000 0.000 -0.015 -0.000
0.000 -0.000 0.000 -0.000 -0.001 0.001 -0.007 0.000 -0.001 0.001 0.001 -0.001 0.015 -0.000 0.001 -0.001
pseudopotential strength for first ion, spin component: 3
-0.000 -0.000 -0.001 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.001 0.001 0.000 0.000 0.000 0.000
-0.001 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.001 0.001 0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.001 0.001 -0.000 -0.003 0.000 0.000 -0.002 -0.002 0.001 0.007 -0.001 -0.001
-0.000 -0.000 -0.000 -0.000 -0.000 0.002 -0.000 -0.000 0.003 0.000 0.001 -0.006 0.000 0.000 -0.007 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.003 0.000 0.000 0.000 -0.001 -0.001 0.006 -0.000 -0.001 -0.001
0.001 0.001 0.001 0.001 -0.002 -0.002 0.001 0.007 -0.001 -0.001 0.003 0.004 -0.001 -0.016 0.001 0.001
0.000 0.000 0.000 0.000 0.001 -0.006 0.000 0.000 -0.007 -0.000 -0.001 0.014 -0.000 -0.000 0.015 0.000
0.000 0.000 0.000 0.000 -0.001 -0.001 0.006 -0.000 -0.001 -0.001 0.001 0.001 -0.015 0.000 0.001 0.001
pseudopotential strength for first ion, spin component: 4
10.575 0.000 14.072 0.000 -0.004 0.000 0.006 0.000 -0.003 0.000 0.013 0.000 -0.018 0.000 0.009 0.000
14.072 0.000 18.725 0.000 -0.006 0.000 0.008 0.000 -0.004 0.000 0.018 0.000 -0.023 0.000 0.012 0.000
-0.004 0.000 -0.006 0.000 -4.701 0.000 -0.005 0.000 0.003 -0.003 9.214 0.000 0.009 0.000 -0.006 0.006
0.006 0.000 0.008 0.000 -0.005 0.000 -4.698 0.000 -0.004 0.000 0.009 0.000 9.210 0.000 0.008 0.000
-0.003 0.000 -0.004 0.000 0.003 0.003 -0.004 0.000 -4.704 0.000 -0.006 -0.006 0.008 0.000 9.221 0.000
0.013 0.000 0.018 0.000 9.214 0.000 0.009 0.000 -0.006 0.006 -20.221 0.000 -0.019 0.000 0.011 -0.015
-0.018 0.000 -0.023 0.000 0.009 0.000 9.210 0.000 0.008 0.000 -0.019 0.000 -20.212 0.000 -0.015 0.000
0.009 0.000 0.012 0.000 -0.006 -0.006 0.008 0.000 9.221 0.000 0.011 0.015 -0.015 0.000 -20.234 0.000
total augmentation occupancy for first ion, spin component: 1
7.692 -3.706 -0.099 0.158 -0.080 -0.036 0.049 -0.026
-3.706 2.013 0.136 -0.191 0.097 0.028 -0.037 0.019
-0.099 0.136 1.438 -0.093 0.039 0.136 0.004 -0.004
0.158 -0.191 -0.093 1.489 -0.052 0.004 0.137 0.004
-0.080 0.097 0.039 -0.052 1.412 -0.004 0.004 0.143
-0.036 0.028 0.136 0.004 -0.004 0.016 0.002 -0.001
0.049 -0.037 0.004 0.137 0.004 0.002 0.016 0.002
-0.026 0.019 -0.004 0.004 0.143 -0.001 0.002 0.018
total augmentation occupancy for first ion, spin component: 2
0.016 -0.013 0.003 -0.001 0.001 0.001 -0.001 0.000
-0.013 0.009 -0.006 0.001 -0.001 -0.001 0.001 -0.000
0.003 -0.006 -0.007 0.005 -0.003 0.000 -0.000 0.000
-0.001 0.001 0.005 0.004 -0.001 -0.000 0.000 -0.000
0.001 -0.001 -0.003 -0.001 -0.001 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 3
0.016 -0.013 0.003 -0.001 0.001 0.001 -0.001 0.000
-0.013 0.009 -0.006 0.001 -0.001 -0.001 0.001 -0.000
0.003 -0.006 -0.007 0.005 -0.003 0.000 -0.000 0.000
-0.001 0.001 0.005 0.004 -0.001 -0.000 0.000 -0.000
0.001 -0.001 -0.003 -0.001 -0.001 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 4
0.016 -0.013 0.003 -0.001 0.001 0.001 -0.001 0.000
-0.013 0.009 -0.006 0.001 -0.001 -0.001 0.001 -0.000
0.003 -0.006 -0.007 0.005 -0.003 0.000 -0.000 0.000
-0.001 0.001 0.005 0.004 -0.001 -0.000 0.000 -0.000
0.001 -0.001 -0.003 -0.001 -0.001 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.563 0.000 2.369
2 0.842 1.640 0.000 2.482
3 0.805 1.559 0.000 2.364
4 1.785 4.375 0.000 6.160
5 1.788 4.389 0.000 6.177
6 1.788 4.382 0.000 6.171
7 1.788 4.386 0.000 6.174
8 1.788 4.389 0.000 6.177
9 1.788 4.380 0.000 6.168
10 1.788 4.390 0.000 6.178
11 0.536 0.016 0.000 0.551
12 0.527 0.015 0.000 0.542
--------------------------------------------------
tot 16.031 35.483 0.000 51.514
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.227 0.000 0.249
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.055
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.328 0.000 0.363
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.228 0.000 0.250
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.330 0.000 0.364
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.228 0.000 0.251
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.330 0.000 0.365
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald -50.43036 463.18455 1146.89137 68.48710 -307.87577 -190.64394
Hartree 1412.81270 1991.52978 2575.53696 96.07442 -244.25044 -254.85608
E(xc) -329.84412 -329.90120 -329.81293 -0.17582 -0.14667 0.45678
Local -2235.09090 -3324.15149 -4588.21203 -175.15576 552.25144 474.91740
n-local -294.46721 -295.25658 -294.51337 -0.25445 -0.23699 0.36043
augment 124.31293 123.51310 123.11013 1.22986 -0.58235 -3.60930
Kinetic 1341.02873 1337.31057 1335.49873 9.47189 1.14783 -25.90506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8451509 -9.9381920 -7.6680569 -0.3227683 0.3070390 0.7202320
in kB -19.6395671 -24.8792906 -19.1962295 -0.8080190 0.7686420 1.8030302
external PRESSURE = -21.2383624 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.444E+02 -.114E+02 -.220E+02 -.413E+02 0.162E+02 0.160E+02 -.301E+01 -.469E+01 0.588E+01 -.461E-03 0.496E-03 -.541E-03
0.786E+01 -.103E+03 -.542E+02 -.124E+01 0.104E+03 0.625E+02 -.628E+01 -.859E+00 -.810E+01 -.805E-03 0.163E-03 0.828E-04
-.401E+02 -.312E+02 0.119E+02 0.325E+02 0.315E+02 -.909E+01 0.753E+01 -.349E+00 -.282E+01 -.756E-03 0.257E-03 0.438E-03
0.383E+03 -.208E+03 0.312E+03 -.423E+03 0.225E+03 -.352E+03 0.394E+02 -.171E+02 0.397E+02 -.147E-03 -.374E-03 0.199E-02
0.526E+03 -.128E+03 -.211E+03 -.577E+03 0.145E+03 0.229E+03 0.508E+02 -.170E+02 -.172E+02 -.105E-02 0.188E-03 -.335E-03
0.165E+03 0.498E+03 0.101E+03 -.171E+03 -.548E+03 -.120E+03 0.640E+01 0.501E+02 0.186E+02 -.159E-02 0.144E-03 0.142E-03
-.246E+03 -.437E+03 0.239E+03 0.262E+03 0.485E+03 -.264E+03 -.154E+02 -.475E+02 0.250E+02 0.641E-04 -.137E-03 0.501E-03
-.488E+03 0.608E+02 -.280E+03 0.526E+03 -.728E+02 0.319E+03 -.386E+02 0.120E+02 -.396E+02 0.558E-03 0.227E-03 -.110E-04
-.156E+03 0.343E+03 0.384E+03 0.159E+03 -.381E+03 -.422E+03 -.307E+01 0.387E+02 0.375E+02 -.106E-04 0.390E-03 0.814E-03
-.202E+03 0.607E+02 -.456E+03 0.236E+03 -.641E+02 0.502E+03 -.335E+02 0.352E+01 -.455E+02 -.131E-02 0.202E-03 -.787E-03
0.154E+01 -.266E+02 -.237E+02 -.155E+01 0.259E+02 0.238E+02 0.486E-01 0.350E+01 0.350E-01 -.176E-03 -.170E-03 -.888E-05
-.419E+00 -.326E+02 -.148E+02 0.430E+00 0.335E+02 0.148E+02 -.597E-01 -.361E+01 -.937E-01 -.166E-03 0.132E-03 0.246E-04
-----------------------------------------------------------------------------------------------
-.417E+01 -.167E+02 -.134E+02 0.311E-14 0.128E-12 -.105E-12 0.417E+01 0.167E+02 0.134E+02 -.585E-02 0.152E-02 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84492 3.41909 4.29757 0.052380 0.122429 -0.067960
4.39670 4.34255 3.23686 0.334564 -0.269724 0.197919
5.79722 4.23529 2.67955 -0.097133 0.002039 0.023496
3.50117 4.71042 2.32297 -0.281535 0.167171 -0.220712
2.62624 3.84355 4.69799 -0.175885 0.123777 0.053946
3.69331 2.15255 3.81516 -0.038979 -0.324756 -0.142818
6.15793 5.39300 2.07554 0.015080 0.095275 -0.017106
6.70004 3.94325 3.64088 0.037644 0.019754 0.094923
5.85920 3.25110 1.73423 0.029873 -0.107781 -0.125565
4.65703 3.34593 5.37307 0.133068 0.075371 0.148140
4.61802 6.31657 4.32324 0.039806 2.784374 0.097996
4.63213 7.19131 4.34568 -0.048884 -2.687928 -0.042260
-----------------------------------------------------------------------------------
total drift: -0.001386 -0.014562 -0.016324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.3154388263 eV
energy without entropy= -60.3213830759 energy(sigma->0) = -60.31742024
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0000186
l= 1
0.0000000 -0.0000029 -0.0000032
-0.0000029 0.0000000 -0.0000032
-0.0000032 -0.0000032 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 2 E_soc: -0.0000152
l= 1
0.0000000 -0.0000028 -0.0000026
-0.0000028 0.0000000 -0.0000022
-0.0000026 -0.0000022 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 3 E_soc: -0.0000186
l= 1
0.0000000 -0.0000035 -0.0000030
-0.0000035 0.0000000 -0.0000028
-0.0000030 -0.0000028 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 4 E_soc: -0.0003641
l= 1
0.0000000 -0.0000608 -0.0000600
-0.0000608 0.0000000 -0.0000614
-0.0000600 -0.0000614 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 5 E_soc: -0.0003517
l= 1
0.0000000 -0.0000557 -0.0000601
-0.0000557 0.0000000 -0.0000600
-0.0000601 -0.0000600 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 6 E_soc: -0.0003563
l= 1
0.0000000 -0.0000615 -0.0000608
-0.0000615 0.0000000 -0.0000559
-0.0000608 -0.0000559 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 7 E_soc: -0.0003528
l= 1
0.0000000 -0.0000604 -0.0000598
-0.0000604 0.0000000 -0.0000561
-0.0000598 -0.0000561 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 8 E_soc: -0.0003509
l= 1
0.0000000 -0.0000581 -0.0000572
-0.0000581 0.0000000 -0.0000602
-0.0000572 -0.0000602 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 9 E_soc: -0.0003573
l= 1
0.0000000 -0.0000615 -0.0000587
-0.0000615 0.0000000 -0.0000585
-0.0000587 -0.0000585 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 10 E_soc: -0.0003509
l= 1
0.0000000 -0.0000582 -0.0000568
-0.0000582 0.0000000 -0.0000604
-0.0000568 -0.0000604 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 11 E_soc: -0.0000000
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 12 E_soc: -0.0000000
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.563 0.000 2.369
2 0.842 1.640 0.000 2.482
3 0.805 1.559 0.000 2.364
4 1.785 4.375 0.000 6.160
5 1.788 4.389 0.000 6.177
6 1.788 4.382 0.000 6.171
7 1.788 4.386 0.000 6.174
8 1.788 4.389 0.000 6.177
9 1.788 4.380 0.000 6.168
10 1.788 4.390 0.000 6.178
11 0.536 0.016 0.000 0.551
12 0.527 0.015 0.000 0.542
--------------------------------------------------
tot 16.031 35.483 0.000 51.514
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.227 0.000 0.249
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.055
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.328 0.000 0.363
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.228 0.000 0.250
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.330 0.000 0.364
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 0.000 -0.003
2 0.023 0.228 0.000 0.251
3 -0.001 -0.002 0.000 -0.004
4 0.001 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.020 0.000 0.020
7 0.000 0.004 0.000 0.004
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.003 0.000 0.003
11 -0.003 0.002 0.000 -0.001
12 0.015 -0.000 0.000 0.015
--------------------------------------------------
tot 0.035 0.330 0.000 0.365
total amount of memory used by VASP MPI-rank0 160402. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. kBytes
fftplans : 11372. kBytes
grid : 51200. kBytes
one-center: 147. kBytes
wavefun : 66412. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 353.239
User time (sec): 330.209
System time (sec): 23.030
Elapsed time (sec): 355.595
Maximum memory used (kb): 797112.
Average memory used (kb): N/A
Minor page faults: 154350
Major page faults: 5
Voluntary context switches: 7913