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 23:33:34
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 0.385 0.429 0.532- 10 1.35 5 1.35 6 1.37 2 1.50
2 0.443 0.523 0.386- 4 1.34 3 1.50 1 1.50
3 0.584 0.517 0.325- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.354 0.572 0.271- 2 1.34
5 0.263 0.490 0.570- 1 1.35
6 0.370 0.263 0.496- 1 1.37
7 0.620 0.667 0.258- 3 1.36
8 0.671 0.479 0.449- 3 1.35
9 0.600 0.400 0.202- 3 1.37
10 0.464 0.440 0.669- 1 1.35
11 0.479 0.846 0.569- 12 0.76
12 0.416 0.892 0.591- 11 0.76
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)
0.385175350 0.428982360 0.531870390
0.442796380 0.523357420 0.386396060
0.584419610 0.517052020 0.324695010
0.354248220 0.572125210 0.271402090
0.262672610 0.490102650 0.570451790
0.369722230 0.262602300 0.496466080
0.619960840 0.666899870 0.257731520
0.670724000 0.479299420 0.449197200
0.599622090 0.399986590 0.201541700
0.464265670 0.439994640 0.668592620
0.479211690 0.845749730 0.568848690
0.415571440 0.891922140 0.590648530
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)
0.38517535 0.42898236 0.53187039
0.44279638 0.52335742 0.38639606
0.58441961 0.51705202 0.32469501
0.35424822 0.57212521 0.27140209
0.26267261 0.49010265 0.57045179
0.36972223 0.26260230 0.49646608
0.61996084 0.66689987 0.25773152
0.67072400 0.47929942 0.44919720
0.59962209 0.39998659 0.20154170
0.46426567 0.43999464 0.66859262
0.47921169 0.84574973 0.56884869
0.41557144 0.89192214 0.59064853
position of ions in cartesian coordinates (Angst):
3.85175350 3.43185888 4.25496312
4.42796380 4.18685936 3.09116848
5.84419610 4.13641616 2.59756008
3.54248220 4.57700168 2.17121672
2.62672610 3.92082120 4.56361432
3.69722230 2.10081840 3.97172864
6.19960840 5.33519896 2.06185216
6.70724000 3.83439536 3.59357760
5.99622090 3.19989272 1.61233360
4.64265670 3.51995712 5.34874096
4.79211690 6.76599784 4.55078952
4.15571440 7.13537712 4.72518824
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 402 (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) : 0.6561316E+03 (-0.2260380E+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 = 1494.41460318
-Hartree energ DENC = -5854.06180484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.13168508
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00432639
eigenvalues EBANDS = -386.21868339
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.13155479 eV
energy without entropy = 656.13588119 energy(sigma->0) = 656.13299692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.5628203E+03 (-0.5295339E+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 = 1494.41460318
-Hartree energ DENC = -5854.06180484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.13168508
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00159342
eigenvalues EBANDS = -949.04173124
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.31123991 eV
energy without entropy = 93.31283333 energy(sigma->0) = 93.31177105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1116880E+03 (-0.1100299E+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 = 1494.41460318
-Hartree energ DENC = -5854.06180484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.13168508
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00323009
eigenvalues EBANDS = -1060.73459845
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.37680378 eV
energy without entropy = -18.38003388 energy(sigma->0) = -18.37788048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3246449E+01 (-0.3224389E+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 = 1494.41460318
-Hartree energ DENC = -5854.06180484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.13168508
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00584396
eigenvalues EBANDS = -1063.98366140
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.62325286 eV
energy without entropy = -21.62909682 energy(sigma->0) = -21.62520085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.755 1.415 0.000 2.170
2 0.859 2.087 0.000 2.947
3 0.755 1.414 0.000 2.169
4 1.786 4.539 0.000 6.325
5 1.789 4.525 0.000 6.314
6 1.792 4.549 0.000 6.341
7 1.790 4.531 0.000 6.321
8 1.789 4.521 0.000 6.309
9 1.791 4.541 0.000 6.333
10 1.789 4.528 0.000 6.317
11 0.337 0.020 0.000 0.357
12 0.337 0.020 0.000 0.358
--------------------------------------------------
tot 15.571 36.691 0.000 52.262
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.007 0.001 0.000 0.008
2 0.007 0.002 0.000 0.009
3 0.007 0.001 0.000 0.008
4 0.003 0.029 0.000 0.033
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.031
7 0.003 0.029 0.000 0.032
8 0.003 0.030 0.000 0.033
9 0.003 0.031 0.000 0.034
10 0.003 0.029 0.000 0.032
11 0.195 0.012 0.000 0.206
12 0.195 0.012 0.000 0.206
--------------------------------------------------
tot 0.431 0.232 0.000 0.663
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.007 0.001 0.000 0.008
2 0.007 0.002 0.000 0.009
3 0.007 0.001 0.000 0.008
4 0.003 0.029 0.000 0.032
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.031
7 0.003 0.029 0.000 0.032
8 0.003 0.030 0.000 0.033
9 0.003 0.031 0.000 0.034
10 0.003 0.029 0.000 0.032
11 0.195 0.012 0.000 0.206
12 0.195 0.012 0.000 0.206
--------------------------------------------------
tot 0.431 0.232 0.000 0.663
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.007 0.001 0.000 0.008
2 0.007 0.002 0.000 0.009
3 0.007 0.001 0.000 0.008
4 0.003 0.029 0.000 0.032
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.031
7 0.003 0.029 0.000 0.032
8 0.003 0.030 0.000 0.033
9 0.003 0.031 0.000 0.034
10 0.003 0.029 0.000 0.032
11 0.195 0.012 0.000 0.206
12 0.195 0.012 0.000 0.206
--------------------------------------------------
tot 0.431 0.232 0.000 0.663
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1122744E+00 (-0.1119399E+00)
number of electron 63.0000152 magnetization 6.8270543 6.8270362 6.8270523
augmentation part 9.6842184 magnetization 6.3734485 6.3734934 6.3734630
Broyden mixing:
rms(total) = 0.40824E+01 rms(broyden)= 0.40801E+01
rms(prec ) = 0.42318E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5854.06180484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.13168508
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579855
eigenvalues EBANDS = -1064.09589034
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.73552722 eV
energy without entropy = -21.74132577 energy(sigma->0) = -21.73746007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.3641007E+02 (-0.1180576E+02)
number of electron 63.0000143 magnetization 4.2824010 4.2832662 4.2823276
augmentation part 9.5067109 magnetization 3.4010116 3.3994286 3.4007613
Broyden mixing:
rms(total) = 0.13192E+01 rms(broyden)= 0.13177E+01
rms(prec ) = 0.14132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5931.32160982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.34690639
PAW double counting = 4711.43974902 -4750.78287692
entropy T*S EENTRO = -0.02054416
eigenvalues EBANDS = -976.72165871
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.67453841 eV
energy without entropy = 14.69508257 energy(sigma->0) = 14.68138646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.5344541E+02 (-0.5314135E+01)
number of electron 63.0000134 magnetization 2.8486439 2.8496721 2.8491598
augmentation part 9.1416724 magnetization 2.1745139 2.1740829 2.1736747
Broyden mixing:
rms(total) = 0.81776E+00 rms(broyden)= 0.81734E+00
rms(prec ) = 0.94734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5964.08098183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.89546530
PAW double counting = 5102.07008902 -5141.78794105
entropy T*S EENTRO = 0.00585479
eigenvalues EBANDS = -963.60792718
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.77086834 eV
energy without entropy = -38.77672313 energy(sigma->0) = -38.77281994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.9182299E+01 (-0.5386910E+00)
number of electron 63.0000134 magnetization 1.2183370 1.2191504 1.2191506
augmentation part 9.1388984 magnetization 0.6120466 0.6122007 0.6119823
Broyden mixing:
rms(total) = 0.48179E+00 rms(broyden)= 0.48163E+00
rms(prec ) = 0.57610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
1.3592 1.1110 0.7415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5953.76654144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.25157378
PAW double counting = 5300.68017488 -5339.48337830
entropy T*S EENTRO = 0.00582849
eigenvalues EBANDS = -976.37539724
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.95316722 eV
energy without entropy = -47.95899571 energy(sigma->0) = -47.95511005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1068947E+02 (-0.8426393E+00)
number of electron 63.0000135 magnetization 0.8488709 0.8498616 0.8496557
augmentation part 9.1435777 magnetization 0.3166625 0.3162407 0.3169675
Broyden mixing:
rms(total) = 0.16400E+00 rms(broyden)= 0.16380E+00
rms(prec ) = 0.19615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
1.3342 1.3098 0.7951 0.7951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5938.17538269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.82887930
PAW double counting = 5535.68308791 -5573.43543658
entropy T*S EENTRO = 0.00582203
eigenvalues EBANDS = -995.28418047
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.64263789 eV
energy without entropy = -58.64845992 energy(sigma->0) = -58.64457856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.802 1.549 0.000 2.351
2 0.840 1.652 0.000 2.493
3 0.802 1.549 0.000 2.350
4 1.784 4.371 0.000 6.155
5 1.787 4.385 0.000 6.172
6 1.787 4.378 0.000 6.165
7 1.787 4.382 0.000 6.169
8 1.787 4.386 0.000 6.174
9 1.788 4.377 0.000 6.165
10 1.788 4.385 0.000 6.173
11 0.614 0.026 0.000 0.640
12 0.609 0.027 0.000 0.635
--------------------------------------------------
tot 16.174 35.467 0.000 51.641
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.236 0.000 0.254
3 -0.002 -0.003 0.000 -0.006
4 0.001 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.017 0.000 0.018
7 0.000 0.006 0.000 0.006
8 0.000 0.002 0.000 0.002
9 0.001 0.014 0.000 0.015
10 -0.000 0.002 0.000 0.002
11 -0.001 -0.000 0.000 -0.001
12 -0.001 -0.000 0.000 -0.001
--------------------------------------------------
tot 0.013 0.327 0.000 0.341
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.003 -0.004 0.000 -0.007
2 0.019 0.237 0.000 0.256
3 -0.003 -0.004 0.000 -0.007
4 0.000 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.017 0.000 0.018
7 0.000 0.006 0.000 0.006
8 0.000 0.002 0.000 0.002
9 0.000 0.014 0.000 0.015
10 -0.000 0.002 0.000 0.002
11 -0.001 0.000 0.000 -0.001
12 -0.001 -0.000 0.000 -0.001
--------------------------------------------------
tot 0.013 0.327 0.000 0.341
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.236 0.000 0.255
3 -0.002 -0.004 0.000 -0.006
4 0.000 0.055 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.017 0.000 0.018
7 0.000 0.006 0.000 0.006
8 0.000 0.002 0.000 0.002
9 0.000 0.014 0.000 0.014
10 -0.000 0.002 0.000 0.002
11 -0.001 0.000 0.000 -0.001
12 -0.001 -0.000 0.000 -0.001
--------------------------------------------------
tot 0.013 0.327 0.000 0.340
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1424342E+01 (-0.6414019E-01)
number of electron 63.0000135 magnetization 0.7181697 0.7190480 0.7188224
augmentation part 9.1270911 magnetization 0.2081407 0.2081266 0.2080322
Broyden mixing:
rms(total) = 0.83942E-01 rms(broyden)= 0.83818E-01
rms(prec ) = 0.11394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0931
1.8127 1.1179 0.9436 0.9436 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5932.27435106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.62280182
PAW double counting = 5591.03433854 -5628.66318550
entropy T*S EENTRO = 0.00582141
eigenvalues EBANDS = -1001.52697737
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.06697955 eV
energy without entropy = -60.07280096 energy(sigma->0) = -60.06892002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3069433E+00 (-0.8192283E-02)
number of electron 63.0000135 magnetization 0.6050753 0.6059452 0.6054459
augmentation part 9.1286941 magnetization 0.0983123 0.0978636 0.0981599
Broyden mixing:
rms(total) = 0.48910E-01 rms(broyden)= 0.48890E-01
rms(prec ) = 0.73286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
1.9159 1.2499 1.2499 0.8644 0.8644 0.6379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5927.17304235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.22226360
PAW double counting = 5612.79108807 -5650.33597283
entropy T*S EENTRO = 0.00582149
eigenvalues EBANDS = -1006.61865350
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37392290 eV
energy without entropy = -60.37974439 energy(sigma->0) = -60.37586340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1764222E+00 (-0.4674457E-02)
number of electron 63.0000135 magnetization 0.5734899 0.5744284 0.5740010
augmentation part 9.1309410 magnetization 0.0693081 0.0693662 0.0689283
Broyden mixing:
rms(total) = 0.26003E-01 rms(broyden)= 0.25988E-01
rms(prec ) = 0.39312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.0463 1.5066 1.5066 0.8737 0.8737 0.6791 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5921.25382352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.88779096
PAW double counting = 5633.03210658 -5670.52346391
entropy T*S EENTRO = 0.00582079
eigenvalues EBANDS = -1012.43334865
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55034512 eV
energy without entropy = -60.55616591 energy(sigma->0) = -60.55228539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.9491090E-02 (-0.9529571E-03)
number of electron 63.0000135 magnetization 0.5666141 0.5675383 0.5669356
augmentation part 9.1318529 magnetization 0.0633041 0.0632296 0.0635973
Broyden mixing:
rms(total) = 0.15254E-01 rms(broyden)= 0.15247E-01
rms(prec ) = 0.24914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
2.2114 1.7178 1.4726 0.9464 0.8574 0.8574 0.6429 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5919.04285713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.82585619
PAW double counting = 5640.15966693 -5677.64399772
entropy T*S EENTRO = 0.00582050
eigenvalues EBANDS = -1014.59889760
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55983621 eV
energy without entropy = -60.56565671 energy(sigma->0) = -60.56177638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.8224259E-03 (-0.5108929E-03)
number of electron 63.0000135 magnetization 0.5692859 0.5701745 0.5696550
augmentation part 9.1321308 magnetization 0.0664101 0.0667580 0.0662698
Broyden mixing:
rms(total) = 0.10285E-01 rms(broyden)= 0.10281E-01
rms(prec ) = 0.15899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
2.4691 1.9049 1.4905 1.0990 0.9296 0.9296 0.6872 0.6346 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5917.66239486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80197970
PAW double counting = 5643.54049528 -5681.03434635
entropy T*S EENTRO = 0.00582039
eigenvalues EBANDS = -1015.94514057
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55901379 eV
energy without entropy = -60.56483417 energy(sigma->0) = -60.56095392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.804 1.558 0.000 2.362
2 0.840 1.653 0.000 2.493
3 0.804 1.557 0.000 2.361
4 1.785 4.370 0.000 6.155
5 1.788 4.386 0.000 6.174
6 1.788 4.378 0.000 6.166
7 1.788 4.383 0.000 6.171
8 1.788 4.388 0.000 6.176
9 1.788 4.378 0.000 6.166
10 1.788 4.387 0.000 6.176
11 0.608 0.026 0.000 0.634
12 0.604 0.026 0.000 0.630
--------------------------------------------------
tot 16.174 35.489 0.000 51.663
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.020 0.238 0.000 0.258
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.346 0.000 0.365
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.237 0.000 0.256
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.058 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.346 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.237 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.058 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.002
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.346 0.000 0.365
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2441501E-02 (-0.3537006E-03)
number of electron 63.0000135 magnetization 0.5741496 0.5751877 0.5745460
augmentation part 9.1318696 magnetization 0.0714583 0.0712923 0.0715528
Broyden mixing:
rms(total) = 0.64172E-02 rms(broyden)= 0.64143E-02
rms(prec ) = 0.10138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.7519 1.9953 1.5227 1.0299 1.0299 0.9013 0.9013 0.6796 0.6169 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.94471430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79404281
PAW double counting = 5644.84208387 -5682.34659900
entropy T*S EENTRO = 0.00582049
eigenvalues EBANDS = -1016.64666178
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56145529 eV
energy without entropy = -60.56727578 energy(sigma->0) = -60.56339545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2275004E-02 (-0.2018974E-03)
number of electron 63.0000135 magnetization 0.5775896 0.5786472 0.5780495
augmentation part 9.1316530 magnetization 0.0747606 0.0750440 0.0746976
Broyden mixing:
rms(total) = 0.47930E-02 rms(broyden)= 0.47909E-02
rms(prec ) = 0.71112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
2.9974 2.0679 1.4880 1.1803 1.1803 0.8960 0.8960 0.7084 0.6283 0.5287
0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.58011471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79167809
PAW double counting = 5645.16122040 -5682.67132265
entropy T*S EENTRO = 0.00582064
eigenvalues EBANDS = -1017.00558469
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56373029 eV
energy without entropy = -60.56955093 energy(sigma->0) = -60.56567051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1199144E-02 (-0.1347363E-03)
number of electron 63.0000135 magnetization 0.5794334 0.5804525 0.5798399
augmentation part 9.1317346 magnetization 0.0763809 0.0766174 0.0766712
Broyden mixing:
rms(total) = 0.41396E-02 rms(broyden)= 0.41375E-02
rms(prec ) = 0.54830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
3.3204 2.1824 1.4719 1.4719 1.1320 0.9018 0.9018 0.9122 0.6723 0.6242
0.4537 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.37503797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79025444
PAW double counting = 5645.13898236 -5682.65027830
entropy T*S EENTRO = 0.00582073
eigenvalues EBANDS = -1017.20924332
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56492944 eV
energy without entropy = -60.57075017 energy(sigma->0) = -60.56686968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.6580698E-03 (-0.9472882E-04)
number of electron 63.0000135 magnetization 0.5790279 0.5800708 0.5794653
augmentation part 9.1319161 magnetization 0.0761709 0.0761636 0.0760320
Broyden mixing:
rms(total) = 0.25283E-02 rms(broyden)= 0.25265E-02
rms(prec ) = 0.34335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
3.6321 2.3123 1.5554 1.5554 1.1008 1.1008 0.8950 0.8950 0.6964 0.6301
0.5453 0.4173 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.23103460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78915595
PAW double counting = 5645.11520916 -5682.62616220
entropy T*S EENTRO = 0.00582079
eigenvalues EBANDS = -1017.35314923
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56558751 eV
energy without entropy = -60.57140830 energy(sigma->0) = -60.56752777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3104936E-03 (-0.6584562E-04)
number of electron 63.0000135 magnetization 0.5780795 0.5790778 0.5784852
augmentation part 9.1319865 magnetization 0.0749300 0.0752658 0.0752236
Broyden mixing:
rms(total) = 0.21356E-02 rms(broyden)= 0.21344E-02
rms(prec ) = 0.27455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
3.9348 2.4476 1.7723 1.3374 1.3374 1.0494 0.9059 0.9059 0.8151 0.6638
0.6236 0.4540 0.4012 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.18857259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78902564
PAW double counting = 5645.16662598 -5682.67700015
entropy T*S EENTRO = 0.00582081
eigenvalues EBANDS = -1017.39637031
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56589800 eV
energy without entropy = -60.57171881 energy(sigma->0) = -60.56783827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.804 1.558 0.000 2.362
2 0.840 1.653 0.000 2.493
3 0.804 1.557 0.000 2.361
4 1.785 4.370 0.000 6.155
5 1.788 4.386 0.000 6.174
6 1.788 4.378 0.000 6.166
7 1.788 4.383 0.000 6.171
8 1.788 4.388 0.000 6.176
9 1.788 4.378 0.000 6.166
10 1.788 4.387 0.000 6.175
11 0.607 0.026 0.000 0.633
12 0.603 0.026 0.000 0.629
--------------------------------------------------
tot 16.173 35.490 0.000 51.662
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.237 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.345 0.000 0.364
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.238 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.345 0.000 0.364
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.238 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.345 0.000 0.364
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3263417E-03 (-0.4663883E-04)
number of electron 63.0000135 magnetization 0.5773050 0.5782943 0.5777116
augmentation part 9.1319694 magnetization 0.0743917 0.0744089 0.0743137
Broyden mixing:
rms(total) = 0.15801E-02 rms(broyden)= 0.15790E-02
rms(prec ) = 0.19804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
4.2389 2.5660 1.8604 1.4541 1.4541 1.0111 1.0111 0.8953 0.8953 0.6848
0.6294 0.5574 0.4211 0.3802 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.16980729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78890541
PAW double counting = 5645.22297856 -5682.73288057
entropy T*S EENTRO = 0.00582082
eigenvalues EBANDS = -1017.41581388
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56622434 eV
energy without entropy = -60.57204516 energy(sigma->0) = -60.56816462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2458988E-03 (-0.3283730E-04)
number of electron 63.0000135 magnetization 0.5770535 0.5780062 0.5774408
augmentation part 9.1319304 magnetization 0.0739523 0.0742724 0.0741185
Broyden mixing:
rms(total) = 0.13352E-02 rms(broyden)= 0.13343E-02
rms(prec ) = 0.15694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
4.5893 2.6845 1.9266 1.5525 1.5525 1.0647 1.0647 0.8866 0.8866 0.7417
0.6480 0.6164 0.4423 0.4071 0.3270 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.16827380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78852921
PAW double counting = 5645.21401713 -5682.72363984
entropy T*S EENTRO = 0.00582081
eigenvalues EBANDS = -1017.41749636
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56647024 eV
energy without entropy = -60.57229105 energy(sigma->0) = -60.56841051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1181697E-03 (-0.1945097E-04)
number of electron 63.0000135 magnetization 0.5769274 0.5778757 0.5773107
augmentation part 9.1319245 magnetization 0.0739719 0.0740155 0.0739908
Broyden mixing:
rms(total) = 0.82407E-03 rms(broyden)= 0.82329E-03
rms(prec ) = 0.10464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
4.8106 2.7658 1.9705 1.7432 1.4016 1.0623 1.0623 0.9722 0.8324 0.8324
0.6605 0.6234 0.5091 0.4182 0.3747 0.3134 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.17327453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78812120
PAW double counting = 5645.17379854 -5682.68327578
entropy T*S EENTRO = 0.00582080
eigenvalues EBANDS = -1017.41235126
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56658841 eV
energy without entropy = -60.57240922 energy(sigma->0) = -60.56852868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.6600954E-04 (-0.1131283E-04)
number of electron 63.0000135 magnetization 0.5768140 0.5777659 0.5772064
augmentation part 9.1319437 magnetization 0.0738508 0.0739722 0.0738464
Broyden mixing:
rms(total) = 0.75938E-03 rms(broyden)= 0.75850E-03
rms(prec ) = 0.90172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
4.9636 2.8514 2.0207 1.8579 1.2433 1.2433 1.0389 1.0389 0.8617 0.8617
0.6801 0.6471 0.6087 0.4383 0.4121 0.3430 0.2944 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.18218391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78782765
PAW double counting = 5645.12296589 -5682.63233225
entropy T*S EENTRO = 0.00582080
eigenvalues EBANDS = -1017.40332521
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56665442 eV
energy without entropy = -60.57247522 energy(sigma->0) = -60.56859469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4943163E-04 (-0.1053439E-04)
number of electron 63.0000135 magnetization 0.5767345 0.5776784 0.5771138
augmentation part 9.1319664 magnetization 0.0736948 0.0738646 0.0738696
Broyden mixing:
rms(total) = 0.65321E-03 rms(broyden)= 0.65250E-03
rms(prec ) = 0.73760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
5.0900 2.9766 2.1048 1.8870 1.3000 1.3000 1.1062 1.1062 0.8797 0.8797
0.7272 0.6698 0.6202 0.4794 0.4219 0.3770 0.3152 0.2696 0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.19492579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78770376
PAW double counting = 5645.07915087 -5682.58850084
entropy T*S EENTRO = 0.00582080
eigenvalues EBANDS = -1017.39052527
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56670385 eV
energy without entropy = -60.57252465 energy(sigma->0) = -60.56864412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.804 1.558 0.000 2.362
2 0.840 1.653 0.000 2.493
3 0.804 1.557 0.000 2.361
4 1.785 4.370 0.000 6.155
5 1.788 4.386 0.000 6.174
6 1.788 4.378 0.000 6.166
7 1.788 4.383 0.000 6.171
8 1.788 4.388 0.000 6.176
9 1.788 4.378 0.000 6.166
10 1.788 4.387 0.000 6.175
11 0.607 0.026 0.000 0.633
12 0.603 0.026 0.000 0.629
--------------------------------------------------
tot 16.173 35.490 0.000 51.662
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.237 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.345 0.000 0.364
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.238 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.346 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.238 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.345 0.000 0.364
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3640182E-04 (-0.8546994E-05)
number of electron 63.0000135 magnetization 0.5766922 0.5776317 0.5770767
augmentation part 9.1319682 magnetization 0.0737361 0.0738680 0.0737097
Broyden mixing:
rms(total) = 0.56382E-03 rms(broyden)= 0.56326E-03
rms(prec ) = 0.61890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
5.2264 3.1942 2.2194 1.8700 1.3978 1.3978 1.0769 1.0769 0.8982 0.8723
0.8723 0.6769 0.6163 0.5862 0.4244 0.4103 0.3489 0.2976 0.2419 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.20661607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78780703
PAW double counting = 5645.06542054 -5682.57487623
entropy T*S EENTRO = 0.00582080
eigenvalues EBANDS = -1017.37886895
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56674025 eV
energy without entropy = -60.57256105 energy(sigma->0) = -60.56868052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1912591E-04 (-0.5369514E-05)
number of electron 63.0000135 magnetization 0.5767004 0.5776427 0.5770901
augmentation part 9.1319572 magnetization 0.0737465 0.0738387 0.0737632
Broyden mixing:
rms(total) = 0.40540E-03 rms(broyden)= 0.40485E-03
rms(prec ) = 0.45062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
5.3846 3.4522 2.3349 1.8470 1.6471 1.2651 1.2651 0.9826 0.9826 0.8542
0.8542 0.6947 0.6332 0.6276 0.4536 0.4319 0.3735 0.3083 0.2745 0.2279
0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.21533560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78798879
PAW double counting = 5645.06917689 -5682.57876969
entropy T*S EENTRO = 0.00582080
eigenvalues EBANDS = -1017.37021319
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56675938 eV
energy without entropy = -60.57258018 energy(sigma->0) = -60.56869965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1039548E-04 (-0.2904475E-05)
number of electron 63.0000135 magnetization 0.5767445 0.5776869 0.5771322
augmentation part 9.1319469 magnetization 0.0737551 0.0738866 0.0738385
Broyden mixing:
rms(total) = 0.29008E-03 rms(broyden)= 0.28960E-03
rms(prec ) = 0.33329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
5.5384 3.6466 2.4222 1.8054 1.8054 1.2543 1.2543 1.0007 1.0007 0.8684
0.8684 0.7152 0.6642 0.6225 0.5190 0.4255 0.4029 0.3405 0.2925 0.2532
0.2126 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.22016585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78809133
PAW double counting = 5645.07525404 -5682.58492052
entropy T*S EENTRO = 0.00582080
eigenvalues EBANDS = -1017.36542219
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56676978 eV
energy without entropy = -60.57259057 energy(sigma->0) = -60.56871004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.4754312E-05 (-0.1631771E-05)
number of electron 63.0000135 magnetization 0.5767445 0.5776869 0.5771322
augmentation part 9.1319469 magnetization 0.0737551 0.0738866 0.0738385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1494.41460318
-Hartree energ DENC = -5916.22404067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78816048
PAW double counting = 5645.08123870 -5682.59094014
entropy T*S EENTRO = 0.00582080
eigenvalues EBANDS = -1017.36158631
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56677453 eV
energy without entropy = -60.57259533 energy(sigma->0) = -60.56871480
--------------------------------------------------------------------------------------------------------
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 -64.5583 2 -61.6157 3 -64.5450 4 -86.7829 5 -86.2583
6 -86.1269 7 -86.1911 8 -86.3360 9 -86.1120 10 -86.2817
11 -40.5904 12 -40.5813
E-fermi : -5.4935 XC(G=0): -2.7418 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6940 1.00000
2 -32.6468 1.00000
3 -32.5356 1.00000
4 -32.5077 1.00000
5 -31.6288 1.00000
6 -31.4238 1.00000
7 -30.4288 1.00000
8 -30.4075 1.00000
9 -30.3715 1.00000
10 -30.3554 1.00000
11 -30.2471 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
10.573 0.000 14.069 0.000 -0.004 0.000 0.006 0.000 -0.003 0.000 0.011 0.000 -0.019 0.000 0.009 0.000
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-0.004 0.000 -0.005 0.000 -4.700 0.000 -0.005 0.000 0.003 0.003 9.213 0.000 0.009 0.000 -0.006 -0.006
0.006 0.000 0.008 0.000 -0.005 0.000 -4.697 0.000 -0.004 0.000 0.009 0.000 9.206 0.000 0.008 0.000
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0.011 0.000 0.014 0.000 9.213 0.000 0.009 0.000 -0.006 -0.006 -20.220 0.000 -0.019 0.000 0.011 0.015
-0.019 0.000 -0.025 0.000 0.009 0.000 9.206 0.000 0.008 0.000 -0.019 0.000 -20.205 0.000 -0.017 0.000
0.009 0.000 0.012 0.000 -0.006 0.006 0.008 0.000 9.218 0.000 0.011 -0.015 -0.017 0.000 -20.230 0.000
pseudopotential strength for first ion, spin component: 2
-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
-0.001 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 -0.001 -0.002 0.000 -0.000 -0.002 0.002 0.001 0.005 -0.001 0.001
0.000 -0.000 0.000 -0.000 -0.001 0.003 0.000 -0.000 -0.003 0.000 0.001 -0.008 -0.001 0.001 0.007 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.003 0.000 0.001 -0.001 -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 0.005 -0.001 0.001 0.003 -0.003 -0.002 -0.013 0.001 -0.001
-0.000 0.000 -0.000 0.000 0.001 -0.008 -0.001 0.001 0.007 -0.000 -0.002 0.017 0.002 -0.002 -0.016 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 0.002 -0.002
pseudopotential strength for first ion, spin component: 3
-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
-0.001 -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 -0.001 -0.003 0.000 0.000 -0.002 -0.002 0.001 0.008 -0.001 -0.001
0.000 0.000 0.000 0.000 -0.001 0.002 0.000 0.000 0.003 -0.000 0.001 -0.005 -0.001 -0.001 -0.006 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.003 -0.000 0.001 0.001 -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 0.008 -0.001 -0.001 0.003 0.003 -0.002 -0.017 0.001 0.001
-0.000 -0.000 -0.000 -0.000 0.001 -0.005 -0.001 -0.001 -0.006 0.000 -0.002 0.013 0.002 0.002 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 -0.016 -0.000 0.002 0.002
pseudopotential strength for first ion, spin component: 4
10.575 0.000 14.071 0.000 -0.003 0.000 0.006 0.000 -0.003 0.000 0.010 0.000 -0.018 0.000 0.009 0.000
14.071 0.000 18.724 0.000 -0.004 0.000 0.008 0.000 -0.004 0.000 0.013 0.000 -0.024 0.000 0.011 0.000
-0.003 0.000 -0.004 0.000 -4.702 0.000 -0.003 0.000 0.002 -0.003 9.216 0.000 0.007 0.000 -0.004 0.006
0.006 0.000 0.008 0.000 -0.003 0.000 -4.698 0.000 -0.004 0.000 0.007 0.000 9.208 0.000 0.008 0.000
-0.003 0.000 -0.004 0.000 0.002 0.003 -0.004 0.000 -4.704 0.000 -0.004 -0.006 0.008 0.000 9.221 0.000
0.010 0.000 0.013 0.000 9.216 0.000 0.007 0.000 -0.004 0.006 -20.227 0.000 -0.015 0.000 0.009 -0.015
-0.018 0.000 -0.024 0.000 0.007 0.000 9.208 0.000 0.008 0.000 -0.015 0.000 -20.210 0.000 -0.016 0.000
0.009 0.000 0.011 0.000 -0.004 -0.006 0.008 0.000 9.221 0.000 0.009 0.015 -0.016 0.000 -20.235 0.000
total augmentation occupancy for first ion, spin component: 1
7.607 -3.647 -0.048 0.153 -0.071 -0.024 0.052 -0.025
-3.647 1.971 0.089 -0.194 0.092 0.019 -0.039 0.019
-0.048 0.089 1.406 -0.085 0.035 0.136 0.002 -0.003
0.153 -0.194 -0.085 1.508 -0.060 0.002 0.136 0.004
-0.071 0.092 0.035 -0.060 1.407 -0.003 0.004 0.141
-0.024 0.019 0.136 0.002 -0.003 0.017 0.002 -0.001
0.052 -0.039 0.002 0.136 0.004 0.002 0.015 0.002
-0.025 0.019 -0.003 0.004 0.141 -0.001 0.002 0.018
total augmentation occupancy for first ion, spin component: 2
0.019 -0.014 0.005 -0.004 0.002 0.001 -0.001 0.001
-0.014 0.008 -0.007 0.005 -0.004 -0.001 0.001 -0.000
0.005 -0.007 -0.004 0.007 -0.004 0.000 -0.000 0.000
-0.004 0.005 0.007 -0.001 0.002 -0.000 0.000 -0.000
0.002 -0.004 -0.004 0.002 -0.002 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
0.001 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 3
0.019 -0.014 0.004 -0.004 0.002 0.001 -0.001 0.001
-0.014 0.008 -0.007 0.005 -0.004 -0.001 0.001 -0.000
0.004 -0.007 -0.004 0.007 -0.004 0.000 -0.000 0.000
-0.004 0.005 0.007 -0.001 0.002 -0.000 0.000 -0.000
0.002 -0.004 -0.004 0.002 -0.002 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
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0.001 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 4
0.019 -0.014 0.004 -0.004 0.002 0.001 -0.001 0.001
-0.014 0.008 -0.007 0.005 -0.004 -0.001 0.001 -0.000
0.004 -0.007 -0.004 0.007 -0.004 0.000 -0.000 0.000
-0.004 0.005 0.007 -0.001 0.002 -0.000 0.000 -0.000
0.002 -0.004 -0.004 0.002 -0.002 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
0.001 -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 0.804 1.558 0.000 2.362
2 0.840 1.653 0.000 2.493
3 0.804 1.557 0.000 2.361
4 1.785 4.370 0.000 6.155
5 1.788 4.386 0.000 6.174
6 1.788 4.378 0.000 6.166
7 1.788 4.383 0.000 6.171
8 1.788 4.388 0.000 6.176
9 1.788 4.378 0.000 6.166
10 1.788 4.387 0.000 6.175
11 0.607 0.026 0.000 0.633
12 0.603 0.026 0.000 0.629
--------------------------------------------------
tot 16.173 35.490 0.000 51.662
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.237 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.345 0.000 0.364
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.238 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.346 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.238 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.345 0.000 0.364
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 -38.68876 339.41657 1193.68347 24.08668 -281.47485 -183.00502
Hartree 1414.58937 1886.03045 2615.62644 63.94222 -219.57272 -244.01821
E(xc) -329.86786 -330.32025 -329.97518 -0.28886 -0.18162 0.40091
Local -2244.88981 -3096.74555 -4676.41031 -102.08188 500.91724 454.49247
n-local -295.70960 -295.62087 -295.16566 0.15192 -0.41699 0.54793
augment 124.45669 123.08312 123.32887 1.28942 -0.49490 -3.59276
Kinetic 1337.95627 1342.22489 1336.94732 12.77355 1.31564 -24.24468
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3206248 -8.0985516 -8.1319717 -0.1269461 0.0917953 0.5806412
in kB -20.8298695 -20.2739309 -20.3575948 -0.3177971 0.2298006 1.4535783
external PRESSURE = -20.4871318 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
-----------------------------------------------------------------------------------------------
0.425E+02 -.363E+01 -.101E+02 -.395E+02 0.719E+01 0.380E+01 -.306E+01 -.357E+01 0.628E+01 -.967E-03 0.214E-04 -.153E-03
0.105E+02 -.674E+02 -.261E+02 -.431E+01 0.672E+02 0.336E+02 -.615E+01 0.229E+00 -.746E+01 -.676E-03 -.251E-05 0.951E-04
-.345E+02 -.200E+02 0.168E+02 0.271E+02 0.200E+02 -.145E+02 0.750E+01 -.306E-02 -.232E+01 0.191E-03 0.324E-04 0.257E-03
0.369E+03 -.187E+03 0.323E+03 -.408E+03 0.205E+03 -.362E+03 0.387E+02 -.178E+02 0.397E+02 -.163E-02 -.829E-05 0.108E-02
0.527E+03 -.151E+03 -.176E+03 -.577E+03 0.171E+03 0.190E+03 0.506E+02 -.197E+02 -.134E+02 -.203E-02 0.146E-04 -.141E-03
0.155E+03 0.502E+03 0.421E+02 -.161E+03 -.554E+03 -.527E+02 0.624E+01 0.518E+02 0.105E+02 -.185E-02 0.200E-03 0.373E-03
-.240E+03 -.448E+03 0.212E+03 0.255E+03 0.496E+03 -.234E+03 -.150E+02 -.482E+02 0.218E+02 0.116E-02 -.283E-03 0.628E-03
-.472E+03 0.757E+02 -.285E+03 0.509E+03 -.881E+02 0.326E+03 -.369E+02 0.124E+02 -.410E+02 0.144E-02 0.170E-03 -.884E-04
-.174E+03 0.333E+03 0.380E+03 0.180E+03 -.369E+03 -.419E+03 -.658E+01 0.367E+02 0.388E+02 0.122E-02 0.484E-03 0.108E-02
-.190E+03 -.360E+01 -.453E+03 0.222E+03 0.697E+01 0.499E+03 -.324E+02 -.334E+01 -.459E+02 -.110E-02 -.115E-03 -.986E-03
-.189E+02 -.157E+02 -.125E+02 0.230E+02 0.135E+02 0.114E+02 -.420E+01 0.238E+01 0.113E+01 0.265E-04 -.294E-04 0.180E-04
0.221E+02 -.218E+02 -.185E+02 -.262E+02 0.241E+02 0.196E+02 0.418E+01 -.246E+01 -.116E+01 -.301E-03 0.884E-04 0.689E-04
-----------------------------------------------------------------------------------------------
-.297E+01 -.846E+01 -.712E+01 0.711E-13 -.135E-12 -.206E-12 0.298E+01 0.842E+01 0.713E+01 -.452E-02 0.573E-03 0.222E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85175 3.43186 4.25496 -0.004154 -0.003176 0.012384
4.42796 4.18686 3.09117 0.081627 -0.005433 0.068343
5.84420 4.13642 2.59756 0.013794 -0.013704 -0.019280
3.54248 4.57700 2.17122 -0.088256 0.043161 -0.080971
2.62673 3.92082 4.56361 -0.071808 0.043089 -0.003503
3.69722 2.10082 3.97173 -0.007390 -0.116515 -0.044122
6.19961 5.33520 2.06185 -0.002333 0.039097 -0.008125
6.70724 3.83440 3.59358 0.016078 -0.020188 0.051187
5.99622 3.19989 1.61233 -0.006998 -0.031381 -0.047698
4.64266 3.51996 5.34874 0.067430 0.034207 0.064890
4.79212 6.76600 4.55079 -0.125782 0.103327 0.047317
4.15571 7.13538 4.72519 0.127793 -0.072485 -0.040420
-----------------------------------------------------------------------------------
total drift: -0.001112 -0.038539 0.014994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.5667745298 eV
energy without entropy= -60.5725953292 energy(sigma->0) = -60.56871480
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0000186
l= 1
0.0000000 -0.0000029 -0.0000033
-0.0000029 0.0000000 -0.0000031
-0.0000033 -0.0000031 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: -0.0000151
l= 1
0.0000000 -0.0000028 -0.0000026
-0.0000028 0.0000000 -0.0000021
-0.0000026 -0.0000021 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: -0.0000185
l= 1
0.0000000 -0.0000035 -0.0000029
-0.0000035 0.0000000 -0.0000028
-0.0000029 -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: -0.0003656
l= 1
0.0000000 -0.0000610 -0.0000603
-0.0000610 0.0000000 -0.0000615
-0.0000603 -0.0000615 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: -0.0003531
l= 1
0.0000000 -0.0000558 -0.0000606
-0.0000558 0.0000000 -0.0000601
-0.0000606 -0.0000601 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: -0.0003578
l= 1
0.0000000 -0.0000618 -0.0000615
-0.0000618 0.0000000 -0.0000555
-0.0000615 -0.0000555 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: -0.0003546
l= 1
0.0000000 -0.0000608 -0.0000604
-0.0000608 0.0000000 -0.0000561
-0.0000604 -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: -0.0003515
l= 1
0.0000000 -0.0000584 -0.0000571
-0.0000584 0.0000000 -0.0000603
-0.0000571 -0.0000603 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: -0.0003577
l= 1
0.0000000 -0.0000615 -0.0000585
-0.0000615 0.0000000 -0.0000588
-0.0000585 -0.0000588 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: -0.0003524
l= 1
0.0000000 -0.0000586 -0.0000569
-0.0000586 0.0000000 -0.0000607
-0.0000569 -0.0000607 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 0.804 1.558 0.000 2.362
2 0.840 1.653 0.000 2.493
3 0.804 1.557 0.000 2.361
4 1.785 4.370 0.000 6.155
5 1.788 4.386 0.000 6.174
6 1.788 4.378 0.000 6.166
7 1.788 4.383 0.000 6.171
8 1.788 4.388 0.000 6.176
9 1.788 4.378 0.000 6.166
10 1.788 4.387 0.000 6.175
11 0.607 0.026 0.000 0.633
12 0.603 0.026 0.000 0.629
--------------------------------------------------
tot 16.173 35.490 0.000 51.662
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.237 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.345 0.000 0.364
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.238 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.346 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.019 0.238 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.008 0.000 0.008
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.018
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.000
12 0.002 0.000 0.000 0.002
--------------------------------------------------
tot 0.019 0.345 0.000 0.364
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): 352.761
User time (sec): 330.429
System time (sec): 22.332
Elapsed time (sec): 354.101
Maximum memory used (kb): 794616.
Average memory used (kb): N/A
Minor page faults: 158917
Major page faults: 7
Voluntary context switches: 6732