vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2026.01.04 17:58:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 2
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0 0.005 0.008 0.006 1.297 22*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.381 0.480 0.506- 6 1.49 3 1.64 2 1.64 4 1.65
2 0.390 0.547 0.387- 22 1.44 1 1.64
3 0.394 0.561 0.615- 24 1.44 1 1.64
4 0.471 0.392 0.517- 26 1.41 1 1.65
5 0.712 0.584 0.421-
6 0.286 0.423 0.509- 1 1.49
7 0.311 0.494 0.250- 22 1.10
8 0.245 0.572 0.350- 22 1.10
9 0.280 0.687 0.180- 23 1.10
10 0.405 0.666 0.200- 23 1.10
11 0.338 0.745 0.299- 23 1.10
12 0.331 0.714 0.579- 24 1.11
13 0.253 0.615 0.642- 24 1.11
14 0.302 0.761 0.779- 25 1.10
15 0.425 0.727 0.758- 25 1.10
16 0.346 0.628 0.821- 25 1.10
17 0.470 0.247 0.425- 26 1.12
18 0.497 0.368 0.347- 26 1.10
19 0.651 0.264 0.379- 27 1.11
20 0.637 0.292 0.530- 27 1.12
21 0.662 0.439 0.436-
22 0.315 0.566 0.307- 7 1.10 8 1.10 2 1.44 23 1.52
23 0.335 0.672 0.243- 10 1.10 11 1.10 9 1.10 22 1.52
24 0.327 0.648 0.643- 12 1.11 13 1.11 3 1.44 25 1.52
25 0.352 0.694 0.757- 15 1.10 16 1.10 14 1.10 24 1.52
26 0.509 0.329 0.429- 18 1.10 17 1.12 4 1.41 27 1.51
27 0.615 0.315 0.444- 19 1.11 20 1.12 26 1.51
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.1666666667
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 14.0000000000, 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 : 2016.0000
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.380991640 0.480291170 0.505837690
0.389657460 0.546717090 0.386716470
0.393564430 0.560556380 0.615225000
0.471413390 0.392337110 0.517194410
0.711894700 0.584194610 0.421246790
0.286380700 0.422749550 0.509255030
0.310999280 0.494431750 0.249706020
0.244976050 0.572051420 0.349814740
0.279574260 0.686625020 0.179919960
0.404703470 0.666163780 0.200016640
0.337796100 0.744651130 0.298884130
0.331499360 0.714107510 0.579456010
0.253496140 0.614565900 0.642431360
0.302100040 0.761481910 0.779109930
0.424835250 0.727115900 0.757974670
0.346462910 0.628465130 0.821056190
0.469850440 0.246527790 0.425310910
0.496576450 0.368495200 0.347316760
0.650741680 0.264131150 0.378612930
0.637491300 0.291901690 0.530431350
0.662050590 0.439483560 0.435925560
0.314711380 0.566204220 0.307153420
0.335489560 0.672253020 0.242787950
0.327309170 0.647629740 0.643032590
0.351710500 0.693797900 0.757134640
0.508633750 0.328552140 0.428890240
0.615106330 0.315062240 0.444240010
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.071428571 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.071428571 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 51
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 252000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 70 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 140 NGYF= 120 NGZF= 120
support grid NGXF= 140 NGYF= 120 NGZF= 120
ions per type = 1 4 16 6
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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 22.83 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.448E-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 = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 total number of electrons
NUPDOWN= 2.0000 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 = 0.49E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.67 503.88
Fermi-wavevector in a.u.,A,eV,Ry = 0.528950 0.999570 3.806742 0.279788
Thomas-Fermi vector in A = 1.550819
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 17
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 : 2016.00
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.38099164 0.48029117 0.50583769
0.38965746 0.54671709 0.38671647
0.39356443 0.56055638 0.61522500
0.47141339 0.39233711 0.51719441
0.71189470 0.58419461 0.42124679
0.28638070 0.42274955 0.50925503
0.31099928 0.49443175 0.24970602
0.24497605 0.57205142 0.34981474
0.27957426 0.68662502 0.17991996
0.40470347 0.66616378 0.20001664
0.33779610 0.74465113 0.29888413
0.33149936 0.71410751 0.57945601
0.25349614 0.61456590 0.64243136
0.30210004 0.76148191 0.77910993
0.42483525 0.72711590 0.75797467
0.34646291 0.62846513 0.82105619
0.46985044 0.24652779 0.42531091
0.49657645 0.36849520 0.34731676
0.65074168 0.26413115 0.37861293
0.63749130 0.29190169 0.53043135
0.66205059 0.43948356 0.43592556
0.31471138 0.56620422 0.30715342
0.33548956 0.67225302 0.24278795
0.32730917 0.64762974 0.64303259
0.35171050 0.69379790 0.75713464
0.50863375 0.32855214 0.42889024
0.61510633 0.31506224 0.44424001
position of ions in cartesian coordinates (Angst):
5.33388296 5.76349404 6.07005228
5.45520444 6.56060508 4.64059764
5.50990202 6.72667656 7.38270000
6.59978746 4.70804532 6.20633292
9.96652580 7.01033532 5.05496148
4.00932980 5.07299460 6.11106036
4.35398992 5.93318100 2.99647224
3.42966470 6.86461704 4.19777688
3.91403964 8.23950024 2.15903952
5.66584858 7.99396536 2.40019968
4.72914540 8.93581356 3.58660956
4.64099104 8.56929012 6.95347212
3.54894596 7.37479080 7.70917632
4.22940056 9.13778292 9.34931916
5.94769350 8.72539080 9.09569604
4.85048074 7.54158156 9.85267428
6.57790616 2.95833348 5.10373092
6.95207030 4.42194240 4.16780112
9.11038352 3.16957380 4.54335516
8.92487820 3.50282028 6.36517620
9.26870826 5.27380272 5.23110672
4.40595932 6.79445064 3.68584104
4.69685384 8.06703624 2.91345540
4.58232838 7.77155688 7.71639108
4.92394700 8.32557480 9.08561568
7.12087250 3.94262568 5.14668288
8.61148862 3.78074688 5.33088012
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 36605
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 36632
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 36632
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 36600
maximum and minimum number of plane-waves per node : 36632 36600
maximum number of plane-waves: 36632
maximum index in each direction:
IXMAX= 22 IYMAX= 19 IZMAX= 19
IXMIN= -22 IYMIN= -20 IZMIN= -20
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 222760. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2270. kBytes
fftplans : 24078. kBytes
grid : 86169. kBytes
one-center: 165. kBytes
wavefun : 80078. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 39 NGZ = 39
(NGX =140 NGY =120 NGZ =120)
gives a total of 68445 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization 1.3160000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 1344 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.140
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.4847263E+03 (-0.1838196E+04)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5029.82433810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.05441321
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.01428001
eigenvalues EBANDS = -450.24402898
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 484.72628328 eV
energy without entropy = 484.74056329 energy(sigma->0) = 484.73104328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.4773977E+03 (-0.4526378E+03)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5029.82433810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.05441321
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.00748446
eigenvalues EBANDS = -927.64848031
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.32862750 eV
energy without entropy = 7.33611196 energy(sigma->0) = 7.33112232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) :-0.1530042E+03 (-0.1519890E+03)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5029.82433810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.05441321
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.01732580
eigenvalues EBANDS = -1080.64284131
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.67557484 eV
energy without entropy = -145.65824904 energy(sigma->0) = -145.66979957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) :-0.9785605E+01 (-0.9733296E+01)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5029.82433810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.05441321
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.04509852
eigenvalues EBANDS = -1090.40067314
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.46117939 eV
energy without entropy = -155.41608086 energy(sigma->0) = -155.44614655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1155
total energy-change (2. order) :-0.2028555E+00 (-0.2026509E+00)
number of electron 68.0000056 magnetization 1.4994775
augmentation part 3.6153651 magnetization -0.0769907
Broyden mixing:
rms(total) = 0.22394E+01 rms(broyden)= 0.22367E+01
rms(prec ) = 0.26008E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5029.82433810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.05441321
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.04480057
eigenvalues EBANDS = -1090.60382655
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.66403485 eV
energy without entropy = -155.61923428 energy(sigma->0) = -155.64910133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) : 0.1238703E+02 (-0.3172304E+01)
number of electron 68.0000052 magnetization 1.6722730
augmentation part 3.2537966 magnetization 0.1219521
Broyden mixing:
rms(total) = 0.11653E+01 rms(broyden)= 0.11629E+01
rms(prec ) = 0.12919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
1.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5159.35042658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.18224327
PAW double counting = 3308.58237547 -3303.04196122
entropy T*S EENTRO = 0.02441593
eigenvalues EBANDS = -955.57984018
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.27700906 eV
energy without entropy = -143.30142499 energy(sigma->0) = -143.28514770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1119
total energy-change (2. order) : 0.1680772E+01 (-0.4510137E+00)
number of electron 68.0000045 magnetization 1.8017502
augmentation part 3.1958350 magnetization 0.2195189
Broyden mixing:
rms(total) = 0.58538E+00 rms(broyden)= 0.58505E+00
rms(prec ) = 0.64558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
1.2072 1.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5222.19863071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.70451061
PAW double counting = 4564.05866165 -4558.88274517
entropy T*S EENTRO = -0.02751571
eigenvalues EBANDS = -894.15670185
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.59623694 eV
energy without entropy = -141.56872123 energy(sigma->0) = -141.58706503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) :-0.2441611E+00 (-0.5189316E+00)
number of electron 68.0000030 magnetization 1.8044352
augmentation part 3.2530382 magnetization 0.1612904
Broyden mixing:
rms(total) = 0.73628E+00 rms(broyden)= 0.72385E+00
rms(prec ) = 0.79657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8482
1.1912 1.1912 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5251.12421969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.08112065
PAW double counting = 5226.69018646 -5221.49012127
entropy T*S EENTRO = 0.02764002
eigenvalues EBANDS = -866.93118841
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.84039799 eV
energy without entropy = -141.86803801 energy(sigma->0) = -141.84961133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.6809922E-01 (-0.1351265E-01)
number of electron 68.0000029 magnetization 1.8341488
augmentation part 3.2466850 magnetization 0.1936025
Broyden mixing:
rms(total) = 0.66695E+00 rms(broyden)= 0.66625E+00
rms(prec ) = 0.73189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9584
1.3321 0.7582 0.8717 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5251.92721869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.07304552
PAW double counting = 5227.14223943 -5221.96071421
entropy T*S EENTRO = 0.01781466
eigenvalues EBANDS = -866.15984817
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.90849721 eV
energy without entropy = -141.92631188 energy(sigma->0) = -141.91443543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) :-0.4564138E-01 (-0.2407912E-01)
number of electron 68.0000027 magnetization 1.9010022
augmentation part 3.2166888 magnetization 0.2717892
Broyden mixing:
rms(total) = 0.51134E+00 rms(broyden)= 0.51110E+00
rms(prec ) = 0.56254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
1.7130 1.2342 1.2342 0.9933 0.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5259.53670129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.42348995
PAW double counting = 5354.47645490 -5349.30746768
entropy T*S EENTRO = 0.01907318
eigenvalues EBANDS = -858.93517189
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95413859 eV
energy without entropy = -141.97321177 energy(sigma->0) = -141.96049632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) :-0.7854184E-02 (-0.4185165E-01)
number of electron 68.0000027 magnetization 1.9413060
augmentation part 3.2096805 magnetization 0.3219231
Broyden mixing:
rms(total) = 0.28109E+00 rms(broyden)= 0.28033E+00
rms(prec ) = 0.32250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
1.5781 1.5781 1.2074 1.2074 0.6304 0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5271.76904533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.94601422
PAW double counting = 5524.60194794 -5519.36417868
entropy T*S EENTRO = 0.02390964
eigenvalues EBANDS = -847.30682481
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.96199278 eV
energy without entropy = -141.98590241 energy(sigma->0) = -141.96996266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) : 0.6088863E-01 (-0.3769585E-01)
number of electron 68.0000026 magnetization 1.9535792
augmentation part 3.1833664 magnetization 0.3427265
Broyden mixing:
rms(total) = 0.15024E+00 rms(broyden)= 0.14849E+00
rms(prec ) = 0.16830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
1.8206 1.8206 1.0734 1.0734 0.8230 0.6427 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5281.01019866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.32259287
PAW double counting = 5589.34303558 -5584.14153678
entropy T*S EENTRO = 0.01535725
eigenvalues EBANDS = -838.33653864
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.90110415 eV
energy without entropy = -141.91646140 energy(sigma->0) = -141.90622323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2792921E-01 (-0.8966280E-02)
number of electron 68.0000025 magnetization 1.9737875
augmentation part 3.1791300 magnetization 0.3645484
Broyden mixing:
rms(total) = 0.11591E+00 rms(broyden)= 0.11523E+00
rms(prec ) = 0.13121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
2.1608 2.1608 1.1338 1.1338 1.0426 1.0426 0.7306 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5283.76120440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.36556668
PAW double counting = 5574.10583866 -5568.90917254
entropy T*S EENTRO = 0.01521366
eigenvalues EBANDS = -835.65145966
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.92903336 eV
energy without entropy = -141.94424702 energy(sigma->0) = -141.93410458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.1081998E-01 (-0.1137688E-01)
number of electron 68.0000026 magnetization 1.9856812
augmentation part 3.1875759 magnetization 0.3760741
Broyden mixing:
rms(total) = 0.70849E-01 rms(broyden)= 0.69288E-01
rms(prec ) = 0.81639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
2.3398 2.3398 1.7427 1.1034 1.1034 0.8719 0.8719 0.6942 0.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5288.06250448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.41063668
PAW double counting = 5540.77931949 -5535.58488122
entropy T*S EENTRO = 0.01607320
eigenvalues EBANDS = -831.38304130
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.91821339 eV
energy without entropy = -141.93428659 energy(sigma->0) = -141.92357112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.8553636E-02 (-0.2353168E-02)
number of electron 68.0000027 magnetization 1.9932377
augmentation part 3.1827047 magnetization 0.3843918
Broyden mixing:
rms(total) = 0.41569E-01 rms(broyden)= 0.40760E-01
rms(prec ) = 0.50813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
2.4724 2.4724 1.8610 1.1363 1.1363 1.3205 0.8197 0.8197 0.6332 0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5291.90789431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.52281699
PAW double counting = 5550.23892993 -5545.05213035
entropy T*S EENTRO = 0.01545466
eigenvalues EBANDS = -827.65012819
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.92676702 eV
energy without entropy = -141.94222168 energy(sigma->0) = -141.93191858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.6060664E-02 (-0.1002451E-02)
number of electron 68.0000026 magnetization 1.9966739
augmentation part 3.1778554 magnetization 0.3888869
Broyden mixing:
rms(total) = 0.22003E-01 rms(broyden)= 0.21723E-01
rms(prec ) = 0.30903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
2.5615 2.5615 1.9973 1.9973 1.1248 1.1248 0.8332 0.8332 0.7344 0.6308
0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5294.50586644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.58075484
PAW double counting = 5554.72264552 -5549.53279853
entropy T*S EENTRO = 0.01503912
eigenvalues EBANDS = -825.11878643
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.93282769 eV
energy without entropy = -141.94786680 energy(sigma->0) = -141.93784073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.5203785E-02 (-0.2379458E-03)
number of electron 68.0000027 magnetization 1.9982962
augmentation part 3.1798946 magnetization 0.3903030
Broyden mixing:
rms(total) = 0.11236E-01 rms(broyden)= 0.11227E-01
rms(prec ) = 0.20068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
2.4361 2.4361 2.0534 2.0534 1.1540 1.1540 0.8698 0.8698 0.9398 0.6506
0.6506 0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5295.82070393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.58168472
PAW double counting = 5551.16924657 -5545.96950309
entropy T*S EENTRO = 0.01516615
eigenvalues EBANDS = -823.82010614
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.93803147 eV
energy without entropy = -141.95319763 energy(sigma->0) = -141.94308686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2786846E-02 (-0.2453902E-03)
number of electron 68.0000026 magnetization 1.9985122
augmentation part 3.1808281 magnetization 0.3903241
Broyden mixing:
rms(total) = 0.12574E-01 rms(broyden)= 0.12361E-01
rms(prec ) = 0.18916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
2.2993 2.2993 2.1215 2.1215 1.1474 1.1474 0.8782 0.8782 0.7265 0.7265
0.7824 0.6140 0.6140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5296.81618494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.59745439
PAW double counting = 5553.39315785 -5548.19223429
entropy T*S EENTRO = 0.01521108
eigenvalues EBANDS = -822.84440665
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.94081832 eV
energy without entropy = -141.95602940 energy(sigma->0) = -141.94588868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.9906045E-03 (-0.5670914E-04)
number of electron 68.0000026 magnetization 1.9994185
augmentation part 3.1802654 magnetization 0.3913841
Broyden mixing:
rms(total) = 0.11951E-01 rms(broyden)= 0.11836E-01
rms(prec ) = 0.18014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.3013 2.3013 2.0310 2.0310 1.2667 1.2667 1.0973 1.0973 0.8208 0.8208
0.8237 0.6361 0.6361 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5297.08672045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.60065315
PAW double counting = 5552.56783229 -5547.36796620
entropy T*S EENTRO = 0.01516135
eigenvalues EBANDS = -822.57695330
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.94180892 eV
energy without entropy = -141.95697027 energy(sigma->0) = -141.94686271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.1687889E-02 (-0.2248823E-03)
number of electron 68.0000026 magnetization 1.9995417
augmentation part 3.1795194 magnetization 0.3917195
Broyden mixing:
rms(total) = 0.11021E-01 rms(broyden)= 0.10687E-01
rms(prec ) = 0.16035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
2.1339 2.1339 2.3154 2.3154 1.8578 1.8578 1.1603 1.1603 0.8946 0.8946
0.9484 0.7804 0.6468 0.6468 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5297.80602866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.60903568
PAW double counting = 5550.78699079 -5545.58719530
entropy T*S EENTRO = 0.01509093
eigenvalues EBANDS = -821.86757450
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.94349681 eV
energy without entropy = -141.95858774 energy(sigma->0) = -141.94852712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.2616175E-02 (-0.1110119E-02)
number of electron 68.0000026 magnetization 1.9997518
augmentation part 3.1795692 magnetization 0.3918800
Broyden mixing:
rms(total) = 0.12437E-01 rms(broyden)= 0.11165E-01
rms(prec ) = 0.13783E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
2.4186 2.4186 2.2465 2.2465 1.8970 1.8970 1.1407 1.1407 0.9104 0.9104
0.9606 0.9606 0.6933 0.6933 0.6132 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5299.20664520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.61899523
PAW double counting = 5551.68179938 -5546.47994763
entropy T*S EENTRO = 0.01503279
eigenvalues EBANDS = -820.48153180
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.94611299 eV
energy without entropy = -141.96114577 energy(sigma->0) = -141.95112392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.3981326E-02 (-0.2319533E-03)
number of electron 68.0000026 magnetization 2.0006534
augmentation part 3.1790789 magnetization 0.3927594
Broyden mixing:
rms(total) = 0.12232E-01 rms(broyden)= 0.11889E-01
rms(prec ) = 0.13424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
2.5233 2.5233 2.1416 2.1416 2.0321 2.0321 1.1477 1.1477 1.0152 1.0152
0.8566 0.8566 0.6990 0.6990 0.5946 0.6172 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5299.96421174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.62560726
PAW double counting = 5552.57172063 -5547.36769318
entropy T*S EENTRO = 0.01496176
eigenvalues EBANDS = -819.73666328
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95009431 eV
energy without entropy = -141.96505607 energy(sigma->0) = -141.95508157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.2823468E-02 (-0.1768451E-03)
number of electron 68.0000026 magnetization 2.0007384
augmentation part 3.1786949 magnetization 0.3929116
Broyden mixing:
rms(total) = 0.91793E-02 rms(broyden)= 0.89714E-02
rms(prec ) = 0.10006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
2.6009 2.6009 2.0752 2.0752 2.0916 2.0916 1.1879 1.1879 1.0419 1.0419
0.7844 0.7844 0.8537 0.8537 0.6894 0.6894 0.6145 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5300.80119743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63227511
PAW double counting = 5551.75797079 -5546.55293697
entropy T*S EENTRO = 0.01493535
eigenvalues EBANDS = -818.91014887
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95291778 eV
energy without entropy = -141.96785313 energy(sigma->0) = -141.95789623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) :-0.9270349E-03 (-0.9859811E-04)
number of electron 68.0000026 magnetization 2.0000768
augmentation part 3.1786164 magnetization 0.3922463
Broyden mixing:
rms(total) = 0.71837E-02 rms(broyden)= 0.70019E-02
rms(prec ) = 0.79161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
3.4045 3.4045 2.1646 2.1646 1.7660 1.7660 1.7830 1.7830 1.1352 1.1352
1.1280 0.9065 0.9065 0.8881 0.7736 0.6978 0.6292 0.6292 0.6085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.05616304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63399999
PAW double counting = 5551.10635933 -5545.90131377
entropy T*S EENTRO = 0.01492267
eigenvalues EBANDS = -818.65783424
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95384482 eV
energy without entropy = -141.96876749 energy(sigma->0) = -141.95881904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.3797941E-03 (-0.4491984E-03)
number of electron 68.0000026 magnetization 1.9994512
augmentation part 3.1790728 magnetization 0.3916244
Broyden mixing:
rms(total) = 0.58702E-02 rms(broyden)= 0.49861E-02
rms(prec ) = 0.55056E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
4.3321 4.3321 2.2177 2.2177 2.0235 2.0235 1.8522 1.4956 1.1445 1.1445
1.1868 0.9072 0.9072 0.8071 0.8071 0.6468 0.6121 0.6121 0.6283 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.36704030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63428342
PAW double counting = 5550.99491545 -5545.79061974
entropy T*S EENTRO = 0.01488445
eigenvalues EBANDS = -818.34683214
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95422461 eV
energy without entropy = -141.96910906 energy(sigma->0) = -141.95918609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) :-0.1002706E-02 (-0.2112620E-03)
number of electron 68.0000026 magnetization 1.9987274
augmentation part 3.1790604 magnetization 0.3908951
Broyden mixing:
rms(total) = 0.49085E-02 rms(broyden)= 0.42429E-02
rms(prec ) = 0.46606E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7011
6.1474 6.1474 2.2603 2.2603 2.1867 2.1867 2.0249 1.4103 1.1474 1.1474
1.2145 0.9058 0.9058 0.8355 0.8355 0.8164 0.7212 0.7082 0.6262 0.6262
0.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.47416998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63218909
PAW double counting = 5550.47443088 -5545.27015554
entropy T*S EENTRO = 0.01487933
eigenvalues EBANDS = -818.23858534
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95522732 eV
energy without entropy = -141.97010665 energy(sigma->0) = -141.96018709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) : 0.1971388E-03 (-0.3906034E-03)
number of electron 68.0000026 magnetization 1.9983237
augmentation part 3.1791113 magnetization 0.3904576
Broyden mixing:
rms(total) = 0.50797E-02 rms(broyden)= 0.39663E-02
rms(prec ) = 0.42451E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9335
8.8308 8.8308 2.3139 2.3139 2.2856 2.2856 2.0183 1.6505 1.1579 1.1579
1.1698 0.9912 0.9912 0.8962 0.8962 0.8371 0.7672 0.7006 0.6317 0.6317
0.6102 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.51517255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63048674
PAW double counting = 5550.64578879 -5545.44098586
entropy T*S EENTRO = 0.01488111
eigenvalues EBANDS = -818.19621265
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95503018 eV
energy without entropy = -141.96991129 energy(sigma->0) = -141.95999055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) :-0.1191486E-03 (-0.3593520E-03)
number of electron 68.0000026 magnetization 1.9983784
augmentation part 3.1790913 magnetization 0.3905126
Broyden mixing:
rms(total) = 0.50269E-02 rms(broyden)= 0.38837E-02
rms(prec ) = 0.41650E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
9.2904 9.2904 2.3192 2.3192 2.3071 2.3071 1.9934 1.6918 1.1598 1.1598
1.1626 0.9901 0.9901 0.8980 0.8980 0.8538 0.7409 0.7023 0.6315 0.6315
0.6101 0.5080 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.54244680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.62968006
PAW double counting = 5550.64678920 -5545.44166994
entropy T*S EENTRO = 0.01488410
eigenvalues EBANDS = -818.16857019
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95514933 eV
energy without entropy = -141.97003342 energy(sigma->0) = -141.96011069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.1183308E-02 (-0.2517282E-04)
number of electron 68.0000026 magnetization 1.9985341
augmentation part 3.1791060 magnetization 0.3906662
Broyden mixing:
rms(total) = 0.41822E-02 rms(broyden)= 0.41772E-02
rms(prec ) = 0.44495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9192
9.7128 9.7128 2.3221 2.3221 2.2922 2.2922 2.0133 2.0133 1.1809 1.1809
0.8725 0.8725 1.0073 1.0073 0.8234 0.8234 0.8729 0.8729 0.8284 0.6542
0.6542 0.6235 0.6235 0.4820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.54679336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.62914185
PAW double counting = 5550.60247368 -5545.39738899
entropy T*S EENTRO = 0.01488488
eigenvalues EBANDS = -818.16483494
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95633263 eV
energy without entropy = -141.97121752 energy(sigma->0) = -141.96129426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.3012816E-04 (-0.4627677E-04)
number of electron 68.0000026 magnetization 1.9991054
augmentation part 3.1791013 magnetization 0.3912268
Broyden mixing:
rms(total) = 0.39414E-02 rms(broyden)= 0.38366E-02
rms(prec ) = 0.40960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0077
10.8890 10.8890 2.3169 2.3169 2.3543 2.3543 2.1333 2.1333 1.1408 1.1408
1.1924 1.1924 1.1147 1.1147 0.8820 0.8820 0.9818 0.7668 0.7668 0.6792
0.6792 0.6204 0.6204 0.6065 0.4242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.54480190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.62876810
PAW double counting = 5550.40037262 -5545.19508230
entropy T*S EENTRO = 0.01489376
eigenvalues EBANDS = -818.16669729
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95636276 eV
energy without entropy = -141.97125652 energy(sigma->0) = -141.96132735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.8200235E-03 (-0.3682225E-03)
number of electron 68.0000026 magnetization 1.9998841
augmentation part 3.1791727 magnetization 0.3920000
Broyden mixing:
rms(total) = 0.38728E-02 rms(broyden)= 0.28251E-02
rms(prec ) = 0.30157E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0243
11.0402 11.0402 2.3057 2.3057 2.5112 2.5112 2.3295 2.3295 1.5041 1.3385
1.3385 1.1505 1.1505 1.0284 1.0284 0.8893 0.8893 0.7854 0.7854 0.6811
0.6811 0.6427 0.6427 0.6131 0.6131 0.4970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.57719963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.62957040
PAW double counting = 5549.78152119 -5544.57572957
entropy T*S EENTRO = 0.01491329
eigenvalues EBANDS = -818.13480266
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95554274 eV
energy without entropy = -141.97045603 energy(sigma->0) = -141.96051383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5628355E-03 (-0.1295884E-03)
number of electron 68.0000026 magnetization 2.0000055
augmentation part 3.1793198 magnetization 0.3921007
Broyden mixing:
rms(total) = 0.32595E-02 rms(broyden)= 0.25858E-02
rms(prec ) = 0.26583E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0992
16.9496 8.1741 2.3082 2.3082 2.4963 2.4963 2.5535 2.5535 1.3707 1.2837
1.2837 1.1455 1.1455 0.9801 0.9801 0.8958 0.8958 0.8001 0.8001 0.8228
0.8228 0.6516 0.6516 0.6159 0.6278 0.6278 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.63641126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63034302
PAW double counting = 5549.33337926 -5544.12732146
entropy T*S EENTRO = 0.01491837
eigenvalues EBANDS = -818.07719775
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95610557 eV
energy without entropy = -141.97102395 energy(sigma->0) = -141.96107837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2619763E-03 (-0.7721357E-04)
number of electron 68.0000026 magnetization 1.9999669
augmentation part 3.1792963 magnetization 0.3920378
Broyden mixing:
rms(total) = 0.31635E-02 rms(broyden)= 0.27551E-02
rms(prec ) = 0.28464E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0195
16.7762 8.1300 2.3079 2.3079 2.4994 2.4994 2.5382 2.5382 1.3974 1.2849
1.2849 1.1457 1.1457 0.9864 0.9864 0.8948 0.8948 0.8274 0.8274 0.7882
0.7882 0.6504 0.6504 0.6284 0.6284 0.6182 0.0805 0.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.64741328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63072400
PAW double counting = 5549.27405315 -5544.06790513
entropy T*S EENTRO = 0.01492279
eigenvalues EBANDS = -818.06693332
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95636755 eV
energy without entropy = -141.97129034 energy(sigma->0) = -141.96134181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.1440088E-03 (-0.2793881E-04)
number of electron 68.0000026 magnetization 2.0000349
augmentation part 3.1793111 magnetization 0.3921203
Broyden mixing:
rms(total) = 0.31449E-02 rms(broyden)= 0.31279E-02
rms(prec ) = 0.32200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9786
16.2870 8.4273 2.5895 2.5895 2.5052 2.5052 2.3073 2.3073 1.4099 1.3018
1.3018 1.1477 1.1477 0.9848 0.9848 0.8904 0.8904 0.8224 0.8224 0.7635
0.7635 0.6519 0.6519 0.6289 0.6289 0.6179 0.4998 0.4998 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.64650905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63061140
PAW double counting = 5549.29510702 -5544.08897468
entropy T*S EENTRO = 0.01492034
eigenvalues EBANDS = -818.06785083
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95651156 eV
energy without entropy = -141.97143190 energy(sigma->0) = -141.96148500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1969277E-03 (-0.2342861E-04)
number of electron 68.0000026 magnetization 2.0001039
augmentation part 3.1793237 magnetization 0.3921776
Broyden mixing:
rms(total) = 0.28577E-02 rms(broyden)= 0.28017E-02
rms(prec ) = 0.28874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0588
17.8406 8.7868 2.7283 2.7283 2.5550 2.5550 2.3067 2.3067 1.1349 1.1349
1.4373 1.4373 1.4222 1.1548 1.1548 1.0010 1.0010 0.8959 0.8959 0.8480
0.8480 0.7272 0.7272 0.6520 0.6520 0.6220 0.6220 0.6025 0.4921 0.4921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.64838279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63031755
PAW double counting = 5549.20520703 -5543.99905747
entropy T*S EENTRO = 0.01492423
eigenvalues EBANDS = -818.06590129
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95670849 eV
energy without entropy = -141.97163272 energy(sigma->0) = -141.96168323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.9536798E-03 (-0.4434394E-03)
number of electron 68.0000026 magnetization 2.0001418
augmentation part 3.1792895 magnetization 0.3922060
Broyden mixing:
rms(total) = 0.35320E-02 rms(broyden)= 0.21419E-02
rms(prec ) = 0.21934E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1065
18.4531 9.8920 3.3000 3.3000 2.3101 2.3101 2.3213 2.3213 1.5631 1.5631
1.5653 1.2393 1.2393 1.1586 1.1586 0.9963 0.9963 0.8953 0.8953 0.8380
0.8380 0.7513 0.7513 0.6639 0.6639 0.6239 0.6239 0.6119 0.4629 0.4967
0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.65978003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63132003
PAW double counting = 5549.00651892 -5543.80043373
entropy T*S EENTRO = 0.01493453
eigenvalues EBANDS = -818.05449877
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95575481 eV
energy without entropy = -141.97068933 energy(sigma->0) = -141.96073298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.6494813E-03 (-0.1000501E-03)
number of electron 68.0000026 magnetization 2.0001501
augmentation part 3.1793357 magnetization 0.3922220
Broyden mixing:
rms(total) = 0.30016E-02 rms(broyden)= 0.23798E-02
rms(prec ) = 0.24235E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1823
21.2995 10.0725 4.2412 2.9210 2.3107 2.3107 2.2255 2.2255 1.8318 1.5714
1.5714 1.3584 1.3584 1.1554 1.1554 0.9790 0.9790 0.8823 0.8823 0.8027
0.8027 0.7432 0.7432 0.6357 0.6357 0.6593 0.6593 0.6200 0.6200 0.6072
0.4875 0.4875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.66534910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63090611
PAW double counting = 5548.95664599 -5543.75048246
entropy T*S EENTRO = 0.01493971
eigenvalues EBANDS = -818.04924879
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95640429 eV
energy without entropy = -141.97134399 energy(sigma->0) = -141.96138419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2282007E-03 (-0.7042143E-04)
number of electron 68.0000026 magnetization 2.0001570
augmentation part 3.1793184 magnetization 0.3922197
Broyden mixing:
rms(total) = 0.28869E-02 rms(broyden)= 0.24963E-02
rms(prec ) = 0.25481E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0940
20.6385 9.8059 4.0407 2.9370 2.3099 2.3099 2.2615 2.2615 1.8232 1.5629
1.5629 1.2872 1.2872 0.4254 1.1574 1.1574 0.9769 0.9769 0.8790 0.8790
0.7973 0.7973 0.7556 0.7556 0.6490 0.6490 0.6596 0.6596 0.6183 0.6183
0.6053 0.5129 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.67008752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63112401
PAW double counting = 5548.99476847 -5543.78859391
entropy T*S EENTRO = 0.01494079
eigenvalues EBANDS = -818.04496857
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95663249 eV
energy without entropy = -141.97157328 energy(sigma->0) = -141.96161275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.2276099E-03 (-0.9167639E-05)
number of electron 68.0000026 magnetization 2.0001035
augmentation part 3.1793297 magnetization 0.3921709
Broyden mixing:
rms(total) = 0.28259E-02 rms(broyden)= 0.28253E-02
rms(prec ) = 0.28826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1718
22.3080 10.5456 4.7752 2.9508 2.3136 2.3136 2.2283 2.2283 1.7582 1.7582
1.3767 1.3767 1.5062 1.1612 1.1612 0.8479 0.8479 1.0005 1.0005 0.8992
0.8992 0.8431 0.8431 0.7622 0.7622 0.6666 0.6666 0.6233 0.6233 0.6072
0.6072 0.5562 0.5562 0.4687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.66968945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63103281
PAW double counting = 5548.96096200 -5543.75479498
entropy T*S EENTRO = 0.01494162
eigenvalues EBANDS = -818.04549633
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95686010 eV
energy without entropy = -141.97180172 energy(sigma->0) = -141.96184064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.4050655E-04 (-0.4485114E-04)
number of electron 68.0000026 magnetization 2.0000104
augmentation part 3.1793300 magnetization 0.3920752
Broyden mixing:
rms(total) = 0.27066E-02 rms(broyden)= 0.25677E-02
rms(prec ) = 0.26220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3852
28.7278 11.1001 5.6429 3.0291 2.3107 2.3107 2.2544 2.2544 2.1199 2.1199
1.5317 1.5317 1.1610 1.1610 1.2701 0.8552 0.8552 1.0109 1.0109 0.9778
0.9778 0.8874 0.8874 0.7764 0.7764 0.6629 0.6629 0.6528 0.6528 0.6196
0.6196 0.6143 0.4642 0.4959 0.4959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.67011262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63078068
PAW double counting = 5548.96848369 -5543.76229024
entropy T*S EENTRO = 0.01494147
eigenvalues EBANDS = -818.04488784
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95690061 eV
energy without entropy = -141.97184207 energy(sigma->0) = -141.96188110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.8899991E-03 (-0.4364496E-03)
number of electron 68.0000026 magnetization 2.0000049
augmentation part 3.1792883 magnetization 0.3920779
Broyden mixing:
rms(total) = 0.36605E-02 rms(broyden)= 0.23572E-02
rms(prec ) = 0.24028E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3254
28.8331 11.1545 5.6593 3.0354 2.3104 2.3104 2.2592 2.2592 2.1297 2.1297
1.5266 1.5266 1.2718 1.1610 1.1610 0.8553 0.8553 1.0126 1.0126 0.9767
0.9767 0.8872 0.8872 0.0333 0.7766 0.7766 0.6616 0.6616 0.6531 0.6531
0.6195 0.6195 0.6137 0.4639 0.4950 0.4950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.67387887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63170090
PAW double counting = 5548.96494747 -5543.75881316
entropy T*S EENTRO = 0.01494407
eigenvalues EBANDS = -818.04109526
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95601061 eV
energy without entropy = -141.97095467 energy(sigma->0) = -141.96099196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1036226E-02 (-0.9825249E-05)
number of electron 68.0000026 magnetization 2.0000056
augmentation part 3.1793101 magnetization 0.3920780
Broyden mixing:
rms(total) = 0.28653E-02 rms(broyden)= 0.27781E-02
rms(prec ) = 0.28295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2347
27.7398 10.9994 5.5630 3.0217 2.3116 2.3116 2.2364 2.2364 2.0520 2.0520
1.5617 1.5617 1.2922 1.1606 1.1606 0.2756 0.8549 0.8549 1.0103 1.0103
0.9836 0.9836 0.8856 0.8856 0.7766 0.7766 0.6659 0.6659 0.6515 0.6515
0.6184 0.6184 0.6124 0.1792 0.4997 0.4997 0.4638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.67366448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63104915
PAW double counting = 5548.96499997 -5543.75886619
entropy T*S EENTRO = 0.01494433
eigenvalues EBANDS = -818.04169386
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95704683 eV
energy without entropy = -141.97199116 energy(sigma->0) = -141.96202828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.8842031E-05 (-0.3812544E-06)
number of electron 68.0000026 magnetization 2.0000056
augmentation part 3.1793101 magnetization 0.3920780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2818.48669536
-Hartree energ DENC = -5301.67367096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63108256
PAW double counting = 5548.96484544 -5543.75870747
entropy T*S EENTRO = 0.01494429
eigenvalues EBANDS = -818.04171609
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95703799 eV
energy without entropy = -141.97198228 energy(sigma->0) = -141.96201942
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -93.5898 2 -80.0458 3 -79.9472 4 -80.1377 5 -80.5820
6 -40.1474 7 -41.4837 8 -41.5640 9 -41.4167 10 -41.2315
11 -41.2673 12 -41.3967 13 -41.4467 14 -41.3470 15 -41.1516
16 -41.1774 17 -41.8100 18 -41.7496 19 -41.8647 20 -41.6795
21 -40.4929 22 -59.4586 23 -57.9667 24 -59.3614 25 -57.8877
26 -59.7709 27 -59.1291
E-fermi : -5.4171 XC(G=0): -1.6204 alpha+bet : -0.7850
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3117 1.00000
2 -24.6940 1.00000
3 -24.5347 1.00000
4 -22.8696 1.00000
5 -18.4061 1.00000
6 -18.1443 1.00000
7 -18.0264 1.00000
8 -15.0814 1.00000
9 -14.7428 1.00000
10 -14.5116 1.00000
11 -13.1127 1.00000
12 -11.9244 1.00000
13 -11.7205 1.00000
14 -11.2049 1.00000
15 -11.0653 1.00000
16 -10.9481 1.00000
17 -10.1351 1.00000
18 -9.9280 1.00000
19 -9.5963 1.00000
20 -9.4953 1.00000
21 -9.0948 1.00000
22 -8.9274 1.00000
23 -8.7919 1.00000
24 -8.7053 1.00000
25 -8.7001 1.00000
26 -8.5077 1.00000
27 -8.2559 1.00000
28 -7.2557 1.00000
29 -7.1243 1.00000
30 -6.9193 1.00000
31 -6.7659 1.00000
32 -6.6593 1.00000
33 -6.3462 1.00262
34 -6.2809 1.00849
35 -6.0440 0.98926
36 -0.4561 0.00000
37 -0.1618 0.00000
38 0.1194 0.00000
39 0.3101 0.00000
40 0.4137 0.00000
41 0.5168 0.00000
42 0.7465 0.00000
43 0.8467 0.00000
44 1.0258 0.00000
45 1.0974 0.00000
46 1.1673 0.00000
47 1.2025 0.00000
48 1.3243 0.00000
49 1.4566 0.00000
50 1.4741 0.00000
51 1.5744 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3118 1.00000
2 -24.6940 1.00000
3 -24.5347 1.00000
4 -22.8696 1.00000
5 -18.4062 1.00000
6 -18.1443 1.00000
7 -18.0264 1.00000
8 -15.0814 1.00000
9 -14.7428 1.00000
10 -14.5115 1.00000
11 -13.1128 1.00000
12 -11.9245 1.00000
13 -11.7205 1.00000
14 -11.2049 1.00000
15 -11.0654 1.00000
16 -10.9481 1.00000
17 -10.1352 1.00000
18 -9.9281 1.00000
19 -9.5963 1.00000
20 -9.4954 1.00000
21 -9.0949 1.00000
22 -8.9275 1.00000
23 -8.7920 1.00000
24 -8.7053 1.00000
25 -8.7001 1.00000
26 -8.5076 1.00000
27 -8.2560 1.00000
28 -7.2556 1.00000
29 -7.1243 1.00000
30 -6.9192 1.00000
31 -6.7659 1.00000
32 -6.6593 1.00000
33 -6.3461 1.00262
34 -6.2810 1.00848
35 -6.0440 0.98924
36 -0.3539 0.00000
37 -0.2200 0.00000
38 -0.0084 0.00000
39 0.2977 0.00000
40 0.4501 0.00000
41 0.6585 0.00000
42 0.7793 0.00000
43 0.8205 0.00000
44 0.9024 0.00000
45 0.9128 0.00000
46 1.0612 0.00000
47 1.2144 0.00000
48 1.3097 0.00000
49 1.3464 0.00000
50 1.4862 0.00000
51 1.7015 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3118 1.00000
2 -24.6940 1.00000
3 -24.5346 1.00000
4 -22.8696 1.00000
5 -18.4060 1.00000
6 -18.1442 1.00000
7 -18.0266 1.00000
8 -15.0805 1.00000
9 -14.7435 1.00000
10 -14.5118 1.00000
11 -13.1127 1.00000
12 -11.9244 1.00000
13 -11.7206 1.00000
14 -11.2052 1.00000
15 -11.0639 1.00000
16 -10.9494 1.00000
17 -10.1349 1.00000
18 -9.9288 1.00000
19 -9.5979 1.00000
20 -9.4944 1.00000
21 -9.0914 1.00000
22 -8.9279 1.00000
23 -8.7951 1.00000
24 -8.7044 1.00000
25 -8.6997 1.00000
26 -8.5052 1.00000
27 -8.2583 1.00000
28 -7.2555 1.00000
29 -7.1236 1.00000
30 -6.9211 1.00000
31 -6.7658 1.00000
32 -6.6593 1.00000
33 -6.3464 1.00261
34 -6.2809 1.00849
35 -6.0436 0.98868
36 -0.3952 0.00000
37 -0.1677 0.00000
38 0.0049 0.00000
39 0.1747 0.00000
40 0.5153 0.00000
41 0.6229 0.00000
42 0.6830 0.00000
43 0.9121 0.00000
44 0.9912 0.00000
45 1.0031 0.00000
46 1.1406 0.00000
47 1.1788 0.00000
48 1.3640 0.00000
49 1.4403 0.00000
50 1.5312 0.00000
51 1.6402 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3118 1.00000
2 -24.6940 1.00000
3 -24.5346 1.00000
4 -22.8696 1.00000
5 -18.4060 1.00000
6 -18.1442 1.00000
7 -18.0267 1.00000
8 -15.0806 1.00000
9 -14.7434 1.00000
10 -14.5117 1.00000
11 -13.1126 1.00000
12 -11.9243 1.00000
13 -11.7205 1.00000
14 -11.2052 1.00000
15 -11.0640 1.00000
16 -10.9493 1.00000
17 -10.1349 1.00000
18 -9.9287 1.00000
19 -9.5979 1.00000
20 -9.4942 1.00000
21 -9.0913 1.00000
22 -8.9279 1.00000
23 -8.7951 1.00000
24 -8.7043 1.00000
25 -8.6995 1.00000
26 -8.5051 1.00000
27 -8.2582 1.00000
28 -7.2554 1.00000
29 -7.1234 1.00000
30 -6.9211 1.00000
31 -6.7657 1.00000
32 -6.6595 1.00000
33 -6.3462 1.00262
34 -6.2809 1.00850
35 -6.0434 0.98841
36 -0.3258 0.00000
37 -0.1228 0.00000
38 -0.0859 0.00000
39 0.1769 0.00000
40 0.3841 0.00000
41 0.6117 0.00000
42 0.7202 0.00000
43 0.8323 0.00000
44 0.9495 0.00000
45 1.0850 0.00000
46 1.1325 0.00000
47 1.2222 0.00000
48 1.2734 0.00000
49 1.2931 0.00000
50 1.4266 0.00000
51 1.5823 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3067 1.00000
2 -24.6906 1.00000
3 -24.5368 1.00000
4 -19.8096 1.00000
5 -18.3425 1.00000
6 -18.1039 1.00000
7 -17.9893 1.00000
8 -15.0297 1.00000
9 -14.7133 1.00000
10 -14.4518 1.00000
11 -13.1010 1.00000
12 -11.9129 1.00000
13 -11.7130 1.00000
14 -11.1496 1.00000
15 -11.0650 1.00000
16 -10.9048 1.00000
17 -10.1005 1.00000
18 -9.9087 1.00000
19 -9.5873 1.00000
20 -9.4409 1.00000
21 -9.0754 1.00000
22 -8.8050 1.00000
23 -8.7018 1.00000
24 -8.5113 1.00000
25 -8.2542 1.00000
26 -7.5590 1.00000
27 -7.1462 1.00000
28 -6.9851 1.00000
29 -6.9127 1.00000
30 -6.4145 1.00000
31 -6.3401 1.00000
32 -6.0578 1.00003
33 -5.5853 0.99988
34 -4.7554 -0.00002
35 -4.5738 -0.00000
36 -0.3756 -0.00000
37 0.0333 0.00000
38 0.1621 0.00000
39 0.3197 0.00000
40 0.4395 0.00000
41 0.5213 0.00000
42 0.8064 0.00000
43 0.9301 0.00000
44 1.0770 0.00000
45 1.1053 0.00000
46 1.1753 0.00000
47 1.2697 0.00000
48 1.3460 0.00000
49 1.4665 0.00000
50 1.4967 0.00000
51 1.5918 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3068 1.00000
2 -24.6906 1.00000
3 -24.5368 1.00000
4 -19.8097 1.00000
5 -18.3425 1.00000
6 -18.1040 1.00000
7 -17.9893 1.00000
8 -15.0297 1.00000
9 -14.7134 1.00000
10 -14.4517 1.00000
11 -13.1011 1.00000
12 -11.9130 1.00000
13 -11.7130 1.00000
14 -11.1495 1.00000
15 -11.0651 1.00000
16 -10.9048 1.00000
17 -10.1006 1.00000
18 -9.9088 1.00000
19 -9.5874 1.00000
20 -9.4409 1.00000
21 -9.0754 1.00000
22 -8.8050 1.00000
23 -8.7016 1.00000
24 -8.5113 1.00000
25 -8.2543 1.00000
26 -7.5590 1.00000
27 -7.1461 1.00000
28 -6.9851 1.00000
29 -6.9127 1.00000
30 -6.4146 1.00000
31 -6.3400 1.00000
32 -6.0579 1.00003
33 -5.5854 0.99993
34 -4.7555 -0.00002
35 -4.5740 -0.00000
36 -0.2418 -0.00000
37 -0.1483 -0.00000
38 0.1448 0.00000
39 0.3025 0.00000
40 0.4640 0.00000
41 0.7216 0.00000
42 0.7994 0.00000
43 0.8432 0.00000
44 0.9305 0.00000
45 0.9471 0.00000
46 1.1561 0.00000
47 1.2295 0.00000
48 1.3382 0.00000
49 1.3616 0.00000
50 1.5048 0.00000
51 1.7105 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3068 1.00000
2 -24.6906 1.00000
3 -24.5368 1.00000
4 -19.8097 1.00000
5 -18.3423 1.00000
6 -18.1042 1.00000
7 -17.9893 1.00000
8 -15.0287 1.00000
9 -14.7144 1.00000
10 -14.4518 1.00000
11 -13.1010 1.00000
12 -11.9129 1.00000
13 -11.7132 1.00000
14 -11.1500 1.00000
15 -11.0636 1.00000
16 -10.9058 1.00000
17 -10.1002 1.00000
18 -9.9097 1.00000
19 -9.5891 1.00000
20 -9.4391 1.00000
21 -9.0725 1.00000
22 -8.8086 1.00000
23 -8.7007 1.00000
24 -8.5087 1.00000
25 -8.2566 1.00000
26 -7.5590 1.00000
27 -7.1454 1.00000
28 -6.9851 1.00000
29 -6.9141 1.00000
30 -6.4146 1.00000
31 -6.3403 1.00000
32 -6.0574 1.00003
33 -5.5854 0.99998
34 -4.7555 -0.00002
35 -4.5738 -0.00000
36 -0.2813 -0.00000
37 -0.0889 0.00000
38 0.1067 0.00000
39 0.2277 0.00000
40 0.5248 0.00000
41 0.6406 0.00000
42 0.7080 0.00000
43 0.9517 0.00000
44 1.0380 0.00000
45 1.0827 0.00000
46 1.1593 0.00000
47 1.2374 0.00000
48 1.3743 0.00000
49 1.4982 0.00000
50 1.5663 0.00000
51 1.6655 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3068 1.00000
2 -24.6906 1.00000
3 -24.5367 1.00000
4 -19.8096 1.00000
5 -18.3422 1.00000
6 -18.1042 1.00000
7 -17.9893 1.00000
8 -15.0287 1.00000
9 -14.7144 1.00000
10 -14.4517 1.00000
11 -13.1010 1.00000
12 -11.9129 1.00000
13 -11.7130 1.00000
14 -11.1500 1.00000
15 -11.0637 1.00000
16 -10.9057 1.00000
17 -10.1002 1.00000
18 -9.9096 1.00000
19 -9.5892 1.00000
20 -9.4390 1.00000
21 -9.0724 1.00000
22 -8.8086 1.00000
23 -8.7005 1.00000
24 -8.5086 1.00000
25 -8.2565 1.00000
26 -7.5590 1.00000
27 -7.1454 1.00000
28 -6.9849 1.00000
29 -6.9141 1.00000
30 -6.4146 1.00000
31 -6.3401 1.00000
32 -6.0572 1.00003
33 -5.5856 1.00015
34 -4.7554 -0.00002
35 -4.5736 -0.00000
36 -0.1657 -0.00000
37 -0.1074 -0.00000
38 0.0352 0.00000
39 0.2202 0.00000
40 0.4058 0.00000
41 0.6362 0.00000
42 0.7851 0.00000
43 0.8727 0.00000
44 0.9773 0.00000
45 1.1061 0.00000
46 1.1513 0.00000
47 1.2378 0.00000
48 1.3301 0.00000
49 1.4026 0.00000
50 1.4372 0.00000
51 1.6180 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
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
pseudopotential strength for first ion, spin component: 1
19.616 27.375 0.003 0.001 0.011 0.006 0.003 0.021
27.375 38.208 0.005 0.002 0.016 0.009 0.003 0.030
0.003 0.005 4.351 -0.000 -0.002 8.117 -0.000 -0.003
0.001 0.002 -0.000 4.352 0.000 -0.000 8.119 0.001
0.011 0.016 -0.002 0.000 4.349 -0.003 0.001 8.114
0.006 0.009 8.117 -0.000 -0.003 15.152 -0.001 -0.005
0.003 0.003 -0.000 8.119 0.001 -0.001 15.157 0.002
0.021 0.030 -0.003 0.001 8.114 -0.005 0.002 15.147
pseudopotential strength for first ion, spin component: 2
19.616 27.375 0.003 0.001 0.011 0.006 0.003 0.021
27.375 38.208 0.005 0.002 0.016 0.009 0.003 0.030
0.003 0.005 4.351 -0.000 -0.002 8.117 -0.000 -0.003
0.001 0.002 -0.000 4.352 0.000 -0.000 8.119 0.001
0.011 0.016 -0.002 0.000 4.349 -0.003 0.001 8.114
0.006 0.009 8.117 -0.000 -0.003 15.152 -0.001 -0.005
0.003 0.003 -0.000 8.119 0.001 -0.001 15.157 0.002
0.021 0.030 -0.003 0.001 8.114 -0.005 0.002 15.147
total augmentation occupancy for first ion, spin component: 1
11.284 -5.758 0.838 0.015 1.553 -0.358 -0.004 -0.660
-5.758 3.115 -0.590 -0.023 -1.164 0.238 0.006 0.454
0.838 -0.590 5.136 0.050 -0.501 -1.608 -0.007 0.247
0.015 -0.023 0.050 6.028 0.160 -0.007 -1.994 -0.075
1.553 -1.164 -0.501 0.160 4.712 0.247 -0.075 -1.381
-0.358 0.238 -1.608 -0.007 0.247 0.528 0.001 -0.109
-0.004 0.006 -0.007 -1.994 -0.075 0.001 0.685 0.031
-0.660 0.454 0.247 -0.075 -1.381 -0.109 0.031 0.422
total augmentation occupancy for first ion, spin component: 2
0.001 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -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 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8.87949 8.87949 8.87949
Ewald 158.35575 1022.24500 1637.88328 -861.79531 246.50456 -26.91058
Hartree 1081.21934 1864.16617 2356.28420 -646.64387 163.86956 -40.49543
E(xc) -271.14392 -271.09613 -271.18475 -0.46935 0.19642 0.04673
Local -1972.98837 -3608.32881 -4695.74368 1492.64993 -399.29396 69.56740
n-local -131.14540 -126.92691 -124.79172 -0.70939 2.18936 0.75037
augment 22.72086 20.75481 19.01644 0.43643 -0.81474 -0.28737
Kinetic 1097.43908 1079.33742 1065.13242 13.31399 -12.17171 -2.77673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6631803 -10.9689634 -4.5243165 -3.2175656 0.4794862 -0.1056078
in kB -5.2954347 -8.7173732 -3.5956138 -2.5570985 0.3810625 -0.0839298
external PRESSURE = -5.8694739 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2016.00
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.114E+03 0.799E+02 -.308E+02 -.117E+03 -.804E+02 0.302E+02 0.358E+01 0.218E+00 0.742E+00 -.130E-03 0.664E-03 -.557E-03
-.764E+02 -.528E+02 0.857E+02 0.107E+03 0.633E+02 -.900E+02 -.302E+02 -.105E+02 0.415E+01 -.527E-03 0.115E-02 -.844E-03
-.873E+02 0.249E+02 -.160E+03 0.116E+03 -.321E+02 0.179E+03 -.284E+02 0.722E+01 -.188E+02 0.540E-03 -.209E-03 -.652E-03
-.438E+02 0.114E+03 -.185E+03 0.550E+02 -.113E+03 0.218E+03 -.117E+02 -.865E+00 -.333E+02 -.520E-03 0.906E-03 0.556E-03
-.139E+03 -.793E+02 0.198E+02 0.140E+03 0.832E+02 -.202E+02 -.164E+01 -.486E+01 0.425E+00 0.654E-03 0.187E-02 -.369E-03
0.599E+02 0.384E+02 -.789E+01 -.627E+02 -.399E+02 0.800E+01 0.272E+01 0.144E+01 -.110E+00 -.105E-03 0.505E-04 -.214E-04
0.257E+02 0.553E+02 0.605E+02 -.260E+02 -.597E+02 -.640E+02 0.290E+00 0.434E+01 0.349E+01 0.144E-04 0.156E-03 0.100E-03
0.857E+02 -.372E+01 -.950E+01 -.906E+02 0.406E+01 0.120E+02 0.496E+01 -.338E+00 -.252E+01 0.108E-03 0.629E-04 -.292E-04
0.491E+02 -.249E+02 0.534E+02 -.529E+02 0.258E+02 -.571E+02 0.385E+01 -.915E+00 0.376E+01 0.169E-03 -.117E-04 0.202E-03
-.509E+02 -.167E+02 0.492E+02 0.558E+02 0.163E+02 -.518E+02 -.489E+01 0.327E+00 0.256E+01 -.241E-03 0.784E-04 0.223E-03
0.517E+01 -.716E+02 -.149E+02 -.496E+01 0.760E+02 0.182E+02 -.208E+00 -.436E+01 -.334E+01 0.592E-04 -.160E-03 -.731E-04
0.145E+02 -.709E+02 0.323E+02 -.142E+02 0.749E+02 -.362E+02 -.298E+00 -.403E+01 0.383E+01 0.322E-04 0.187E-03 -.261E-03
0.855E+02 0.898E+01 -.113E+02 -.907E+02 -.109E+02 0.112E+02 0.517E+01 0.194E+01 0.110E-01 -.269E-03 -.712E-04 -.468E-04
0.416E+02 -.566E+02 -.306E+02 -.450E+02 0.606E+02 0.320E+02 0.341E+01 -.404E+01 -.137E+01 -.170E-03 0.181E-03 0.355E-04
-.576E+02 -.401E+02 -.237E+02 0.628E+02 0.421E+02 0.238E+02 -.516E+01 -.198E+01 -.806E-01 0.240E-03 0.137E-03 -.586E-04
0.823E+01 0.299E+02 -.629E+02 -.855E+01 -.338E+02 0.668E+02 0.323E+00 0.392E+01 -.386E+01 -.786E-04 -.147E-03 0.145E-03
0.279E+02 0.795E+02 0.140E+02 -.300E+02 -.839E+02 -.141E+02 0.261E+01 0.453E+01 0.223E+00 -.223E-03 -.206E-03 -.397E-04
-.241E+01 0.300E+01 0.777E+02 0.144E+01 -.449E+00 -.827E+02 0.805E+00 -.247E+01 0.502E+01 -.195E-03 0.135E-03 -.162E-03
-.466E+02 0.444E+02 0.431E+02 0.489E+02 -.469E+02 -.465E+02 -.248E+01 0.296E+01 0.381E+01 0.211E-03 -.183E-03 -.232E-03
-.437E+02 0.319E+02 -.553E+02 0.451E+02 -.329E+02 0.597E+02 -.154E+01 0.128E+01 -.504E+01 0.710E-04 -.715E-04 0.263E-03
-.368E+02 -.546E+01 0.354E+01 0.363E+02 0.435E+01 -.353E+01 -.486E+00 -.110E+01 0.253E-01 0.561E-03 0.904E-03 -.749E-04
0.154E+03 0.175E+02 0.120E+03 -.159E+03 -.164E+02 -.125E+03 0.476E+01 -.111E+01 0.463E+01 0.800E-03 0.542E-03 0.387E-03
0.269E+02 -.126E+03 0.118E+03 -.264E+02 0.126E+03 -.118E+03 -.553E+00 -.263E+00 -.974E-01 0.432E-03 0.792E-05 0.420E-03
0.133E+03 -.114E+03 -.374E+02 -.137E+03 0.119E+03 0.390E+02 0.406E+01 -.500E+01 -.168E+01 -.390E-03 0.123E-03 -.578E-03
0.106E+02 -.922E+02 -.140E+03 -.999E+01 0.920E+02 0.140E+03 -.566E+00 0.255E+00 -.266E+00 -.203E-03 0.134E-03 0.139E-03
-.308E+02 0.159E+03 0.112E+03 0.328E+02 -.162E+03 -.117E+03 -.157E+01 0.336E+01 0.492E+01 -.638E-03 0.664E-03 0.100E-03
-.174E+03 0.760E+02 0.138E+02 0.174E+03 -.759E+02 -.131E+02 0.883E+00 0.192E+01 -.628E+00 -.237E-04 -.346E-03 0.159E-03
-----------------------------------------------------------------------------------------------
0.523E+02 0.804E+01 0.334E+02 0.000E+00 0.114E-12 -.108E-12 -.523E+02 -.807E+01 -.334E+02 0.179E-03 0.655E-02 -.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.33388 5.76349 6.07005 0.161647 -0.238647 0.096583
5.45520 6.56061 4.64060 -0.035019 0.065250 -0.144724
5.50990 6.72668 7.38270 -0.017525 0.040737 0.039108
6.59979 4.70805 6.20633 -0.496166 0.352524 0.250477
9.96653 7.01034 5.05496 -0.360365 -0.933266 0.079960
4.00933 5.07299 6.11106 -0.000004 0.007991 0.001601
4.35399 5.93318 2.99647 0.003759 -0.005926 0.000786
3.42966 6.86462 4.19778 -0.007039 -0.002518 0.003736
3.91404 8.23950 2.15904 0.001478 0.000168 0.003764
5.66585 7.99397 2.40020 0.006401 0.002769 -0.004014
4.72915 8.93581 3.58661 -0.003488 0.001663 0.001004
4.64099 8.56929 6.95347 0.003230 -0.004381 0.002387
3.54895 7.37479 7.70918 0.007422 0.007583 -0.001899
4.22940 9.13778 9.34932 0.002555 -0.002712 -0.000273
5.94769 8.72539 9.09570 0.002276 -0.002119 0.000484
4.85048 7.54158 9.85267 0.002231 -0.003344 -0.000069
6.57791 2.95833 5.10373 0.510701 0.158199 0.079759
6.95207 4.42194 4.16780 -0.165157 0.087727 -0.073993
9.11038 3.16957 4.54336 -0.151533 0.488091 0.366861
8.92488 3.50282 6.36518 -0.127685 0.234162 -0.575717
9.26871 5.27380 5.23111 -0.978982 -2.201602 0.030388
4.40596 6.79445 3.68584 0.032680 0.007772 0.008815
4.69685 8.06704 2.91346 -0.008054 -0.001950 0.015322
4.58233 7.77156 7.71639 0.007039 -0.021976 -0.001794
4.92395 8.32557 9.08562 -0.003123 0.004784 0.004067
7.12087 3.94263 5.14668 0.452197 -0.002480 -0.237976
8.61149 3.78075 5.33088 1.160525 1.961500 0.055358
-----------------------------------------------------------------------------------
total drift: -0.002816 -0.022688 -0.004041
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -141.9570379904 eV
energy without entropy= -141.9719822834 energy(sigma->0) = -141.96201942
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.6 %
total charge
# of ion s p d tot
------------------------------------------
1 0.658 0.972 0.396 2.026
2 1.240 2.936 0.011 4.188
3 1.243 2.931 0.012 4.186
4 1.240 2.942 0.013 4.195
5 1.327 2.513 0.000 3.841
6 0.152 0.001 0.000 0.152
7 0.168 0.002 0.000 0.170
8 0.168 0.002 0.000 0.170
9 0.164 0.002 0.000 0.166
10 0.165 0.002 0.000 0.167
11 0.165 0.002 0.000 0.167
12 0.167 0.002 0.000 0.170
13 0.167 0.002 0.000 0.169
14 0.164 0.002 0.000 0.166
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.161 0.002 0.000 0.163
18 0.166 0.002 0.000 0.169
19 0.160 0.002 0.000 0.162
20 0.159 0.002 0.000 0.161
21 0.103 0.000 0.000 0.104
22 0.665 1.428 0.045 2.137
23 0.674 1.509 0.025 2.208
24 0.664 1.430 0.045 2.139
25 0.674 1.509 0.025 2.208
26 0.663 1.438 0.047 2.149
27 0.680 1.366 0.020 2.066
--------------------------------------------------
tot 12.29 21.00 0.64 33.93
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 0.000 0.000
2 -0.000 -0.000 0.000 -0.000
3 -0.000 -0.002 0.000 -0.002
4 0.000 0.004 -0.000 0.004
5 0.020 1.135 0.000 1.155
6 0.000 -0.000 -0.000 0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 -0.000 0.000 -0.000
11 -0.000 0.000 0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 0.000 -0.000 -0.000 0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 0.000 0.000 -0.000
17 0.005 -0.000 0.000 0.005
18 0.002 0.000 0.000 0.002
19 -0.000 0.000 0.000 -0.000
20 0.000 0.000 0.000 0.001
21 -0.005 0.000 0.000 -0.005
22 0.000 -0.000 -0.000 -0.000
23 0.000 0.000 -0.000 0.000
24 0.000 -0.000 -0.000 -0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.001 0.002 0.002 0.003
27 0.008 0.109 -0.000 0.116
--------------------------------------------------
tot 0.03 1.25 0.00 1.28
total amount of memory used by VASP MPI-rank0 222760. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2270. kBytes
fftplans : 24078. kBytes
grid : 86169. kBytes
one-center: 165. kBytes
wavefun : 80078. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 326.511
User time (sec): 243.560
System time (sec): 82.951
Elapsed time (sec): 330.790
Maximum memory used (kb): 786988.
Average memory used (kb): N/A
Minor page faults: 314300
Major page faults: 0
Voluntary context switches: 40337