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 2025.12.19 22:12:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.003 -0.042 -0.037 -0.015 -0.006 -1.266 3*-0.002 -0.004 0 -0.001 2*0 -0.002 4*0 -0.001 14*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 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE 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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.557 0.558 0.476- 4 1.63 5 1.63 2 1.65 3 1.66
2 0.600 0.610 0.357- 7 1.43 1 1.65
3 0.627 0.614 0.581- 9 1.43 1 1.66
4 0.581 0.425 0.479- 11 1.44 1 1.63
5 0.424 0.584 0.487- 13 1.44 1 1.63
6 0.391 0.625 0.904-
7 0.552 0.699 0.293- 16 1.10 15 1.11 2 1.43 8 1.52
8 0.642 0.772 0.245- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.622 0.730 0.608- 20 1.11 21 1.11 3 1.43 10 1.52
10 0.630 0.747 0.733- 22 1.10 24 1.10 23 1.10 9 1.52
11 0.680 0.367 0.443- 25 1.10 26 1.11 4 1.44 12 1.52
12 0.773 0.370 0.528- 29 1.10 27 1.10 28 1.10 11 1.52
13 0.355 0.556 0.580- 30 1.10 34 1.12 5 1.44 14 1.55
14 0.290 0.659 0.621- 33 1.04 32 1.11 31 1.11 13 1.55
15 0.502 0.660 0.225- 7 1.11
16 0.493 0.747 0.344- 7 1.10
17 0.605 0.839 0.194- 8 1.10
18 0.699 0.724 0.192- 8 1.10
19 0.692 0.811 0.312- 8 1.10
20 0.692 0.773 0.566- 9 1.11
21 0.544 0.768 0.576- 9 1.11
22 0.630 0.836 0.753- 10 1.10
23 0.707 0.709 0.766- 10 1.10
24 0.558 0.708 0.775- 10 1.10
25 0.653 0.280 0.426- 11 1.10
26 0.708 0.402 0.362- 11 1.11
27 0.844 0.321 0.498- 12 1.10
28 0.745 0.333 0.608- 12 1.10
29 0.800 0.456 0.544- 12 1.10
30 0.405 0.521 0.649- 13 1.10
31 0.232 0.630 0.687- 14 1.11
32 0.239 0.690 0.550- 14 1.11
33 0.339 0.724 0.652- 14 1.04
34 0.297 0.488 0.552- 13 1.12
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The 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 : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 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
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.557190830 0.558332400 0.476165270
0.600192040 0.610269900 0.356750270
0.627076550 0.613944940 0.581290450
0.581354480 0.424716280 0.478788790
0.423947050 0.583971690 0.486508620
0.390931380 0.625280300 0.904285590
0.551516070 0.698521620 0.292577940
0.642453220 0.772111930 0.244716880
0.621984940 0.730308210 0.607902530
0.629605260 0.746773560 0.733023230
0.679587780 0.366800930 0.442530290
0.772540270 0.369721240 0.528237120
0.355180930 0.555641430 0.580198340
0.290036660 0.659102400 0.620985320
0.502165350 0.660337780 0.224732390
0.493253150 0.747177070 0.344373160
0.605279390 0.838816160 0.193837200
0.699161160 0.723601770 0.191625690
0.691694960 0.810917460 0.311628700
0.692225420 0.772797730 0.565946370
0.543907080 0.767563430 0.575800450
0.630433030 0.836142120 0.752908260
0.706522420 0.708855560 0.765684590
0.558120010 0.707859400 0.775262960
0.653440530 0.280242280 0.426448450
0.708105360 0.402367730 0.362444320
0.844421000 0.321454350 0.498040720
0.744551600 0.333327330 0.607666640
0.799978960 0.455674640 0.544385620
0.405454450 0.520937730 0.648845850
0.231570660 0.629846690 0.686716620
0.238857440 0.689547180 0.550491710
0.338765510 0.723648620 0.651660990
0.297458860 0.487967070 0.552301600
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
28 28
29 29
30 30
31 31
32 32
33 33
34 34
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 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
0.041666667 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 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 5 8 20
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. 19.57 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= -0.329E-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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.82 342.97
Fermi-wavevector in a.u.,A,eV,Ry = 0.602180 1.137955 4.933757 0.362621
Thomas-Fermi vector in A = 1.654692
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 20
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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 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
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.55719083 0.55833240 0.47616527
0.60019204 0.61026990 0.35675027
0.62707655 0.61394494 0.58129045
0.58135448 0.42471628 0.47878879
0.42394705 0.58397169 0.48650862
0.39093138 0.62528030 0.90428559
0.55151607 0.69852162 0.29257794
0.64245322 0.77211193 0.24471688
0.62198494 0.73030821 0.60790253
0.62960526 0.74677356 0.73302323
0.67958778 0.36680093 0.44253029
0.77254027 0.36972124 0.52823712
0.35518093 0.55564143 0.58019834
0.29003666 0.65910240 0.62098532
0.50216535 0.66033778 0.22473239
0.49325315 0.74717707 0.34437316
0.60527939 0.83881616 0.19383720
0.69916116 0.72360177 0.19162569
0.69169496 0.81091746 0.31162870
0.69222542 0.77279773 0.56594637
0.54390708 0.76756343 0.57580045
0.63043303 0.83614212 0.75290826
0.70652242 0.70885556 0.76568459
0.55812001 0.70785940 0.77526296
0.65344053 0.28024228 0.42644845
0.70810536 0.40236773 0.36244432
0.84442100 0.32145435 0.49804072
0.74455160 0.33332733 0.60766664
0.79997896 0.45567464 0.54438562
0.40545445 0.52093773 0.64884585
0.23157066 0.62984669 0.68671662
0.23885744 0.68954718 0.55049171
0.33876551 0.72364862 0.65166099
0.29745886 0.48796707 0.55230160
position of ions in cartesian coordinates (Angst):
6.68628996 6.69998880 5.71398324
7.20230448 7.32323880 4.28100324
7.52491860 7.36733928 6.97548540
6.97625376 5.09659536 5.74546548
5.08736460 7.00766028 5.83810344
4.69117656 7.50336360 10.85142708
6.61819284 8.38225944 3.51093528
7.70943864 9.26534316 2.93660256
7.46381928 8.76369852 7.29483036
7.55526312 8.96128272 8.79627876
8.15505336 4.40161116 5.31036348
9.27048324 4.43665488 6.33884544
4.26217116 6.66769716 6.96238008
3.48043992 7.90922880 7.45182384
6.02598420 7.92405336 2.69678868
5.91903780 8.96612484 4.13247792
7.26335268 10.06579392 2.32604640
8.38993392 8.68322124 2.29950828
8.30033952 9.73100952 3.73954440
8.30670504 9.27357276 6.79135644
6.52688496 9.21076116 6.90960540
7.56519636 10.03370544 9.03489912
8.47826904 8.50626672 9.18821508
6.69744012 8.49431280 9.30315552
7.84128636 3.36290736 5.11738140
8.49726432 4.82841276 4.34933184
10.13305200 3.85745220 5.97648864
8.93461920 3.99992796 7.29199968
9.59974752 5.46809568 6.53262744
4.86545340 6.25125276 7.78615020
2.77884792 7.55816028 8.24059944
2.86628928 8.27456616 6.60590052
4.06518612 8.68378344 7.81993188
3.56950632 5.85560484 6.62761920
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 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 80 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 297355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2874. kBytes
fftplans : 20519. kBytes
grid : 73459. kBytes
one-center: 208. kBytes
wavefun : 170295. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 86.0000000 magnetization -1.3770000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 1335 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.6203192E+03 (-0.2516650E+04)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6431.62453980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.24548799
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.00081825
eigenvalues EBANDS = -555.18583071
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 620.31917776 eV
energy without entropy = 620.31999601 energy(sigma->0) = 620.31945051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) :-0.6411868E+03 (-0.6110131E+03)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6431.62453980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.24548799
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00251011
eigenvalues EBANDS = -1196.37591086
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.86757403 eV
energy without entropy = -20.87008414 energy(sigma->0) = -20.86841073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1740562E+03 (-0.1731532E+03)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6431.62453980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.24548799
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.05100281
eigenvalues EBANDS = -1370.37862899
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.92380508 eV
energy without entropy = -194.87280227 energy(sigma->0) = -194.90680414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2709
total energy-change (2. order) :-0.8330636E+01 (-0.8291430E+01)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6431.62453980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.24548799
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.07323617
eigenvalues EBANDS = -1378.68703177
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.25444123 eV
energy without entropy = -203.18120506 energy(sigma->0) = -203.23002917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2826
total energy-change (2. order) :-0.1496729E+00 (-0.1494835E+00)
number of electron 86.0000092 magnetization -1.5914785
augmentation part 4.7436289 magnetization -0.0189420
Broyden mixing:
rms(total) = 0.25578E+01 rms(broyden)= 0.25554E+01
rms(prec ) = 0.31065E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6431.62453980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.24548799
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.07316358
eigenvalues EBANDS = -1378.83677730
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.40411416 eV
energy without entropy = -203.33095058 energy(sigma->0) = -203.37972630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.1670687E+02 (-0.3751236E+01)
number of electron 86.0000062 magnetization -1.7728242
augmentation part 4.2410499 magnetization -0.2243250
Broyden mixing:
rms(total) = 0.13420E+01 rms(broyden)= 0.13395E+01
rms(prec ) = 0.15362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6601.19978557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.68980397
PAW double counting = 4250.55853199 -4248.52905757
entropy T*S EENTRO = -0.00988950
eigenvalues EBANDS = -1201.21677728
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.69724289 eV
energy without entropy = -186.68735339 energy(sigma->0) = -186.69394639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2700
total energy-change (2. order) : 0.2007731E+01 (-0.7612850E+00)
number of electron 86.0000059 magnetization -1.8903133
augmentation part 4.1563087 magnetization -0.3192491
Broyden mixing:
rms(total) = 0.69116E+00 rms(broyden)= 0.69002E+00
rms(prec ) = 0.78472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
0.8953 1.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6685.51428061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.41401878
PAW double counting = 5877.61524880 -5875.98915861
entropy T*S EENTRO = 0.01249328
eigenvalues EBANDS = -1119.23776485
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.68951212 eV
energy without entropy = -184.70200541 energy(sigma->0) = -184.69367655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.3688344E+00 (-0.1092216E+00)
number of electron 86.0000060 magnetization -1.9253497
augmentation part 4.1723262 magnetization -0.4210418
Broyden mixing:
rms(total) = 0.28413E+00 rms(broyden)= 0.28385E+00
rms(prec ) = 0.33760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
2.0761 1.2365 0.7546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6724.28652169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.35192702
PAW double counting = 6822.06283163 -6820.42412999
entropy T*S EENTRO = -0.00342795
eigenvalues EBANDS = -1082.03128779
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.32067770 eV
energy without entropy = -184.31724975 energy(sigma->0) = -184.31953505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) : 0.3454757E-01 (-0.2397226E-01)
number of electron 86.0000055 magnetization -1.9573785
augmentation part 4.1573995 magnetization -0.3477812
Broyden mixing:
rms(total) = 0.15473E+00 rms(broyden)= 0.15407E+00
rms(prec ) = 0.21538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
2.2142 0.9946 0.8740 0.6500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6748.87299858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.63643881
PAW double counting = 7252.24443168 -7250.67878671
entropy T*S EENTRO = 0.03683155
eigenvalues EBANDS = -1058.66197797
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.28613013 eV
energy without entropy = -184.32296169 energy(sigma->0) = -184.29840732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) : 0.3236006E-01 (-0.7436663E-02)
number of electron 86.0000057 magnetization -1.9488100
augmentation part 4.1532710 magnetization -0.4679070
Broyden mixing:
rms(total) = 0.13440E+00 rms(broyden)= 0.13392E+00
rms(prec ) = 0.17042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.1336 1.3111 0.8426 0.8426 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6757.25972556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.99498276
PAW double counting = 7311.68316281 -7310.09420631
entropy T*S EENTRO = -0.00545691
eigenvalues EBANDS = -1050.58245793
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.25377007 eV
energy without entropy = -184.24831316 energy(sigma->0) = -184.25195110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.6180276E-02 (-0.3549166E-02)
number of electron 86.0000056 magnetization -1.9534825
augmentation part 4.1529221 magnetization -0.5455524
Broyden mixing:
rms(total) = 0.20371E+00 rms(broyden)= 0.20299E+00
rms(prec ) = 0.25161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
2.1952 0.7131 1.3986 0.9672 0.7560 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6761.18471037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.04418683
PAW double counting = 7300.10288587 -7298.50481280
entropy T*S EENTRO = -0.02082854
eigenvalues EBANDS = -1046.70660241
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.25995035 eV
energy without entropy = -184.23912181 energy(sigma->0) = -184.25300750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) : 0.1139154E-01 (-0.3905252E-03)
number of electron 86.0000056 magnetization -1.9392664
augmentation part 4.1538499 magnetization -0.5798301
Broyden mixing:
rms(total) = 0.27976E+00 rms(broyden)= 0.27956E+00
rms(prec ) = 0.34044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
2.1878 1.4668 0.8360 0.7291 0.6527 0.3925 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6761.18377979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.06114984
PAW double counting = 7302.35634517 -7300.75922829
entropy T*S EENTRO = -0.02736059
eigenvalues EBANDS = -1046.70561621
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.24855880 eV
energy without entropy = -184.22119821 energy(sigma->0) = -184.23943860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) : 0.2807745E-01 (-0.5625961E-02)
number of electron 86.0000051 magnetization -1.9444949
augmentation part 4.1492804 magnetization -0.3267828
Broyden mixing:
rms(total) = 0.13738E+00 rms(broyden)= 0.13283E+00
rms(prec ) = 0.17893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
2.1717 1.4943 0.8134 0.7047 0.7047 0.5088 0.5088 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6766.07965264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.16629161
PAW double counting = 7293.04048803 -7291.43256119
entropy T*S EENTRO = 0.03801137
eigenvalues EBANDS = -1041.96298961
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.22048135 eV
energy without entropy = -184.25849272 energy(sigma->0) = -184.23315181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.2592999E-01 (-0.4010700E-02)
number of electron 86.0000048 magnetization -1.9440361
augmentation part 4.1503373 magnetization -0.3509581
Broyden mixing:
rms(total) = 0.10857E+00 rms(broyden)= 0.10788E+00
rms(prec ) = 0.14029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
2.1872 1.2537 1.5312 0.8619 0.8619 0.7037 0.5046 0.4333 0.4333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6771.44593053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23550993
PAW double counting = 7282.66706339 -7281.04899730
entropy T*S EENTRO = 0.02780853
eigenvalues EBANDS = -1036.69179644
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.24641134 eV
energy without entropy = -184.27421988 energy(sigma->0) = -184.25568085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) : 0.4995184E-02 (-0.1380723E-03)
number of electron 86.0000048 magnetization -1.9489161
augmentation part 4.1500384 magnetization -0.3528412
Broyden mixing:
rms(total) = 0.11294E+00 rms(broyden)= 0.11291E+00
rms(prec ) = 0.14624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9350
2.1762 1.5341 0.8915 0.8915 0.8910 0.8910 0.7152 0.5226 0.4186 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6771.22538758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23585627
PAW double counting = 7283.41711898 -7281.79909412
entropy T*S EENTRO = 0.02896682
eigenvalues EBANDS = -1036.90880761
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.24141616 eV
energy without entropy = -184.27038298 energy(sigma->0) = -184.25107177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.9058974E-02 (-0.6650762E-03)
number of electron 86.0000049 magnetization -1.9799223
augmentation part 4.1486665 magnetization -0.4156358
Broyden mixing:
rms(total) = 0.58258E-01 rms(broyden)= 0.57902E-01
rms(prec ) = 0.77573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
1.8031 1.8031 2.0831 1.6460 0.8978 0.8978 0.4232 0.4232 0.6839 0.6839
0.4838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6774.37843777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.29098450
PAW double counting = 7280.32242242 -7278.71216355
entropy T*S EENTRO = 0.01136775
eigenvalues EBANDS = -1033.77646160
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.23235718 eV
energy without entropy = -184.24372493 energy(sigma->0) = -184.23614643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.1165438E-01 (-0.5714793E-02)
number of electron 86.0000049 magnetization -1.9992282
augmentation part 4.1466194 magnetization -0.4349823
Broyden mixing:
rms(total) = 0.13144E+00 rms(broyden)= 0.13033E+00
rms(prec ) = 0.16343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
1.9623 1.9623 2.0671 1.7055 0.8745 0.8745 0.6220 0.6220 0.6300 0.5585
0.4205 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6785.68548009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.46487158
PAW double counting = 7262.95803195 -7261.34365986
entropy T*S EENTRO = -0.01114213
eigenvalues EBANDS = -1022.63656410
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.24401156 eV
energy without entropy = -184.23286943 energy(sigma->0) = -184.24029752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.1063362E-02 (-0.7515561E-03)
number of electron 86.0000048 magnetization -2.0854302
augmentation part 4.1451676 magnetization -0.4666961
Broyden mixing:
rms(total) = 0.79587E-01 rms(broyden)= 0.79471E-01
rms(prec ) = 0.99738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
3.0334 3.0334 2.1798 1.4133 0.9519 0.9519 0.9287 0.9287 0.4188 0.4188
0.7249 0.6393 0.5074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6786.46577245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.47388042
PAW double counting = 7261.77665839 -7260.15763700
entropy T*S EENTRO = -0.00153506
eigenvalues EBANDS = -1021.88060030
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.24507492 eV
energy without entropy = -184.24353986 energy(sigma->0) = -184.24456324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.4944848E-02 (-0.2530455E-02)
number of electron 86.0000046 magnetization -2.0861650
augmentation part 4.1492318 magnetization -0.4467322
Broyden mixing:
rms(total) = 0.34869E-01 rms(broyden)= 0.33497E-01
rms(prec ) = 0.37306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
3.1522 3.1522 2.1342 0.9494 0.9494 1.1115 1.1115 0.4190 0.4190 0.6795
0.6795 0.6594 0.6594 0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6788.86079190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48044495
PAW double counting = 7259.79509444 -7258.15926926
entropy T*S EENTRO = 0.00802446
eigenvalues EBANDS = -1019.51356385
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.24013007 eV
energy without entropy = -184.24815454 energy(sigma->0) = -184.24280490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.9085511E-02 (-0.3025258E-03)
number of electron 86.0000045 magnetization -2.0830188
augmentation part 4.1475124 magnetization -0.4371358
Broyden mixing:
rms(total) = 0.23065E-01 rms(broyden)= 0.22656E-01
rms(prec ) = 0.25423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
3.3845 3.3845 2.1159 0.9869 0.9869 1.1714 1.1714 0.7290 0.7290 0.4191
0.4191 0.7387 0.7387 0.6009 0.5044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6789.92890810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49638954
PAW double counting = 7257.83236426 -7256.20064033
entropy T*S EENTRO = 0.01139261
eigenvalues EBANDS = -1018.46974465
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.24921559 eV
energy without entropy = -184.26060820 energy(sigma->0) = -184.25301312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.7053110E-02 (-0.4394775E-03)
number of electron 86.0000044 magnetization -2.0857764
augmentation part 4.1453607 magnetization -0.4383091
Broyden mixing:
rms(total) = 0.21557E-01 rms(broyden)= 0.21207E-01
rms(prec ) = 0.25105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
3.9466 3.3308 2.1550 1.0510 1.0510 1.1490 1.1490 0.7603 0.7603 0.4190
0.4190 0.7520 0.7520 0.5559 0.5322 0.5322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6790.73128708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.50067496
PAW double counting = 7255.40836752 -7253.77809212
entropy T*S EENTRO = 0.01424716
eigenvalues EBANDS = -1017.68011021
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.25626870 eV
energy without entropy = -184.27051586 energy(sigma->0) = -184.26101775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.3219682E-02 (-0.1965768E-03)
number of electron 86.0000044 magnetization -2.0969754
augmentation part 4.1455037 magnetization -0.4507369
Broyden mixing:
rms(total) = 0.13709E-01 rms(broyden)= 0.13507E-01
rms(prec ) = 0.16165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
4.6308 3.2290 2.2212 1.1301 1.1301 1.1468 1.1468 0.8508 0.8508 0.4191
0.4191 0.7008 0.7008 0.7376 0.7376 0.5910 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6791.16276274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49600111
PAW double counting = 7255.02804398 -7253.39666157
entropy T*S EENTRO = 0.01371503
eigenvalues EBANDS = -1017.24775526
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.25948838 eV
energy without entropy = -184.27320341 energy(sigma->0) = -184.26406005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.3542772E-02 (-0.3037042E-03)
number of electron 86.0000044 magnetization -2.1097879
augmentation part 4.1465163 magnetization -0.4618584
Broyden mixing:
rms(total) = 0.18617E-01 rms(broyden)= 0.18351E-01
rms(prec ) = 0.21887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
5.7433 3.4990 2.2755 1.1660 1.1660 1.1152 1.1152 1.1277 1.1277 0.8673
0.8673 0.4191 0.4191 0.7687 0.7687 0.6563 0.6147 0.5107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6791.77467835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49266293
PAW double counting = 7256.16225919 -7254.52886806
entropy T*S EENTRO = 0.01228081
eigenvalues EBANDS = -1016.63661874
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26303115 eV
energy without entropy = -184.27531196 energy(sigma->0) = -184.26712475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.3060597E-02 (-0.1775330E-03)
number of electron 86.0000043 magnetization -2.1081565
augmentation part 4.1469049 magnetization -0.4566318
Broyden mixing:
rms(total) = 0.10896E-01 rms(broyden)= 0.10643E-01
rms(prec ) = 0.12299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
6.7022 4.2038 2.1906 1.1113 1.1113 1.5509 1.5509 1.1244 1.1244 0.9459
0.9459 0.4191 0.4191 0.7452 0.7452 0.7593 0.5101 0.6177 0.6265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6791.96481325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48309926
PAW double counting = 7256.67771599 -7255.04165599
entropy T*S EENTRO = 0.01400496
eigenvalues EBANDS = -1016.44437380
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26609175 eV
energy without entropy = -184.28009670 energy(sigma->0) = -184.27076007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1669848E-02 (-0.1294876E-03)
number of electron 86.0000043 magnetization -2.1058989
augmentation part 4.1463885 magnetization -0.4536969
Broyden mixing:
rms(total) = 0.74878E-02 rms(broyden)= 0.71708E-02
rms(prec ) = 0.82022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
8.6051 4.2154 2.1703 2.1703 1.1023 1.1023 1.3579 1.2462 1.2462 0.9253
0.9253 0.4191 0.4191 0.7655 0.7655 0.7017 0.7017 0.5105 0.6183 0.6183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.17327345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48223189
PAW double counting = 7256.45734050 -7254.82141040
entropy T*S EENTRO = 0.01465292
eigenvalues EBANDS = -1016.23723412
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26776159 eV
energy without entropy = -184.28241451 energy(sigma->0) = -184.27264590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.9076637E-03 (-0.7148508E-04)
number of electron 86.0000042 magnetization -2.1042606
augmentation part 4.1461035 magnetization -0.4515170
Broyden mixing:
rms(total) = 0.67367E-02 rms(broyden)= 0.64553E-02
rms(prec ) = 0.69137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6333
11.2627 4.1188 2.1990 2.1990 1.6850 1.1045 1.1045 1.2196 1.2196 0.9447
0.9447 0.4191 0.4191 0.8103 0.8103 0.7136 0.7136 0.5104 0.6539 0.6539
0.5926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.28673976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48121415
PAW double counting = 7255.66508503 -7254.02946715
entropy T*S EENTRO = 0.01565481
eigenvalues EBANDS = -1016.12434741
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26866926 eV
energy without entropy = -184.28432406 energy(sigma->0) = -184.27388753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.4175022E-03 (-0.5134359E-04)
number of electron 86.0000042 magnetization -2.1035901
augmentation part 4.1460539 magnetization -0.4505636
Broyden mixing:
rms(total) = 0.72029E-02 rms(broyden)= 0.70473E-02
rms(prec ) = 0.76045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6256
12.1762 3.9976 2.1546 2.1546 1.8775 1.1062 1.1062 1.2089 1.2089 0.9552
0.9552 0.4191 0.4191 0.8202 0.8202 0.6832 0.6832 0.6659 0.6659 0.5103
0.5878 0.5878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.38207670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48113881
PAW double counting = 7255.56024557 -7253.92483929
entropy T*S EENTRO = 0.01602507
eigenvalues EBANDS = -1016.02951129
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26908676 eV
energy without entropy = -184.28511183 energy(sigma->0) = -184.27442845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.3881744E-04 (-0.7474869E-05)
number of electron 86.0000042 magnetization -2.1034130
augmentation part 4.1460399 magnetization -0.4504060
Broyden mixing:
rms(total) = 0.67165E-02 rms(broyden)= 0.66871E-02
rms(prec ) = 0.71309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6214
12.5640 3.9582 2.1922 1.9755 1.9755 1.1118 1.1118 1.0006 1.0006 1.2050
1.2050 0.8964 0.8964 0.4191 0.4191 0.7814 0.7814 0.6950 0.6950 0.5103
0.6529 0.6529 0.5911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.40846737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48142435
PAW double counting = 7255.53609927 -7253.90094333
entropy T*S EENTRO = 0.01588662
eigenvalues EBANDS = -1016.00305619
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26912558 eV
energy without entropy = -184.28501219 energy(sigma->0) = -184.27442112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.1118305E-03 (-0.1278520E-04)
number of electron 86.0000042 magnetization -2.1059705
augmentation part 4.1459753 magnetization -0.4529412
Broyden mixing:
rms(total) = 0.66240E-02 rms(broyden)= 0.65928E-02
rms(prec ) = 0.70286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
12.9151 3.9746 2.0872 2.0872 2.1969 1.7287 1.7287 1.1155 1.1155 1.1907
1.1907 0.9548 0.9548 0.4191 0.4191 0.8122 0.8122 0.7124 0.7124 0.5104
0.6738 0.6738 0.5950 0.5950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.41454460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48146093
PAW double counting = 7255.62515474 -7253.99023599
entropy T*S EENTRO = 0.01582618
eigenvalues EBANDS = -1015.99682975
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26923741 eV
energy without entropy = -184.28506359 energy(sigma->0) = -184.27451280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.1340720E-03 (-0.9481224E-04)
number of electron 86.0000042 magnetization -2.1102990
augmentation part 4.1460254 magnetization -0.4566047
Broyden mixing:
rms(total) = 0.65791E-02 rms(broyden)= 0.64007E-02
rms(prec ) = 0.68180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7401
12.8414 3.8028 3.5636 3.5636 2.1895 1.7117 1.1136 1.1136 1.5665 0.9625
0.9625 1.1836 1.1836 0.4191 0.4191 0.8054 0.8054 0.7428 0.7428 0.5104
0.7113 0.7113 0.6022 0.6368 0.6368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.40718714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48065599
PAW double counting = 7255.99173155 -7254.35679719
entropy T*S EENTRO = 0.01582322
eigenvalues EBANDS = -1016.00352899
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26937148 eV
energy without entropy = -184.28519470 energy(sigma->0) = -184.27464589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.1856800E-03 (-0.2277142E-03)
number of electron 86.0000041 magnetization -2.1121715
augmentation part 4.1461949 magnetization -0.4577073
Broyden mixing:
rms(total) = 0.70018E-02 rms(broyden)= 0.65647E-02
rms(prec ) = 0.71136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
11.6021 4.9604 4.9604 3.6646 2.0352 2.0352 1.6109 1.1135 1.1135 1.1798
1.1798 0.9764 0.9764 0.4191 0.4191 0.8834 0.8834 0.7897 0.7897 0.7270
0.7270 0.5104 0.6543 0.6543 0.5993 0.5993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.41713436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48099646
PAW double counting = 7256.15397007 -7254.51860786
entropy T*S EENTRO = 0.01576826
eigenvalues EBANDS = -1015.99410945
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26918580 eV
energy without entropy = -184.28495406 energy(sigma->0) = -184.27444189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.2944253E-03 (-0.5395554E-04)
number of electron 86.0000041 magnetization -2.1124495
augmentation part 4.1462742 magnetization -0.4577413
Broyden mixing:
rms(total) = 0.66248E-02 rms(broyden)= 0.64610E-02
rms(prec ) = 0.69417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7366
11.1686 5.4287 5.4287 3.6174 2.0596 2.0596 1.6072 1.1135 1.1135 1.1798
1.1798 0.9802 0.9802 0.4191 0.4191 0.8879 0.8879 0.7903 0.7903 0.7208
0.7208 0.5104 0.6548 0.6548 0.5942 0.5942 0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.40265744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48090663
PAW double counting = 7255.83169167 -7254.19557397
entropy T*S EENTRO = 0.01595621
eigenvalues EBANDS = -1016.00973440
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26948023 eV
energy without entropy = -184.28543644 energy(sigma->0) = -184.27479896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7994457E-04 (-0.6415725E-05)
number of electron 86.0000041 magnetization -2.1119878
augmentation part 4.1463024 magnetization -0.4572086
Broyden mixing:
rms(total) = 0.66051E-02 rms(broyden)= 0.65755E-02
rms(prec ) = 0.70828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6774
11.1907 5.3971 5.3971 3.6212 2.0588 2.0588 1.6072 1.1135 1.1135 1.1798
1.1798 0.9801 0.9801 0.8889 0.8889 0.4191 0.4191 0.7911 0.7911 0.7213
0.7213 0.5104 0.6549 0.6549 0.5939 0.5939 0.0738 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.40096943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48097581
PAW double counting = 7255.80068343 -7254.16448477
entropy T*S EENTRO = 0.01595884
eigenvalues EBANDS = -1016.01165512
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26956017 eV
energy without entropy = -184.28551901 energy(sigma->0) = -184.27487978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1718834E-03 (-0.8826532E-05)
number of electron 86.0000041 magnetization -2.1120614
augmentation part 4.1463240 magnetization -0.4574323
Broyden mixing:
rms(total) = 0.68927E-02 rms(broyden)= 0.68880E-02
rms(prec ) = 0.74565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
10.6502 6.6564 6.6564 3.5929 2.0642 2.0642 1.5484 1.1313 1.1313 1.1249
1.1249 1.1825 1.1825 0.9712 0.9712 0.4191 0.4191 0.8863 0.8863 0.7942
0.7942 0.7238 0.7238 0.5104 0.6578 0.6578 0.5855 0.5922 0.5922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.39396760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48081548
PAW double counting = 7255.88566331 -7254.24942170
entropy T*S EENTRO = 0.01586821
eigenvalues EBANDS = -1016.01827707
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26938829 eV
energy without entropy = -184.28525650 energy(sigma->0) = -184.27467769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.9785286E-05 (-0.3326864E-05)
number of electron 86.0000041 magnetization -2.1120614
augmentation part 4.1463240 magnetization -0.4574323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3615.25442519
-Hartree energ DENC = -6792.39224678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48082033
PAW double counting = 7255.90969737 -7254.27342584
entropy T*S EENTRO = 0.01582568
eigenvalues EBANDS = -1016.01998033
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.26937850 eV
energy without entropy = -184.28520418 energy(sigma->0) = -184.27465373
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -81.3423 7 -59.0758 8 -57.6723 9 -59.0932 10 -57.6330
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26 -40.9558 27 -40.9818 28 -40.7862 29 -40.7668 30 -41.0204
31 -40.8579 32 -40.7610 33 -41.5022 34 -40.8167
E-fermi : -5.4276 XC(G=0): -2.1351 alpha+bet : -1.1391
spin component 1
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spin component 2
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.339 38.157 -0.002 -0.001 0.002 -0.003 -0.001 0.004
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0.002 0.002 -0.000 -0.000 4.344 -0.001 -0.001 8.104
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0.003 0.004 -0.001 -0.001 8.104 -0.001 -0.001 15.129
pseudopotential strength for first ion, spin component: 2
19.589 27.337 -0.001 -0.000 0.002 -0.002 -0.001 0.003
27.337 38.156 -0.002 -0.000 0.002 -0.003 -0.001 0.004
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 16.78334 16.78334 16.78334
Ewald 944.36601 842.98739 1827.89567 -325.71131 61.89560 -352.35786
Hartree 2033.03178 1870.04658 2888.85739 -237.02775 68.34149 -277.36640
E(xc) -345.39741 -345.21919 -345.27261 -0.21561 -0.12724 -0.23590
Local -3888.44720 -3606.99105 -5652.80046 551.02520 -134.05572 624.04889
n-local -174.76763 -171.49418 -180.70702 -2.92646 0.21513 -0.82743
augment 26.91779 25.50339 30.27931 1.11524 0.05910 0.17246
Kinetic 1382.84733 1362.88100 1409.12478 14.55148 3.82374 7.06341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6659981 -5.5027360 -5.8396216 0.8107967 0.1521065 0.4971552
in kB -4.3262479 -5.1020596 -5.4144152 0.7517593 0.1410310 0.4609553
external PRESSURE = -4.9475742 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 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
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.322E+01 0.367E+02 0.236E+02 -.401E+01 -.364E+02 -.235E+02 0.845E+00 -.342E+00 -.221E+00 0.120E-01 0.904E-02 -.567E-02
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-----------------------------------------------------------------------------------------------
0.420E+01 -.280E+02 -.494E+01 -.114E-12 -.128E-12 0.210E-12 -.427E+01 0.280E+02 0.498E+01 0.654E-01 -.162E-01 -.405E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.68629 6.69999 5.71398 0.067114 0.016023 -0.064214
7.20230 7.32324 4.28100 -0.013334 -0.022104 0.038680
7.52492 7.36734 6.97549 0.010992 -0.004305 0.003552
6.97625 5.09660 5.74547 -0.003574 -0.014665 0.002868
5.08736 7.00766 5.83810 0.059158 0.041546 -0.039712
4.69118 7.50336 10.85143 0.012061 0.010029 -0.006139
6.61819 8.38226 3.51094 -0.020841 -0.055656 -0.060867
7.70944 9.26534 2.93660 0.003320 0.042070 0.004378
7.46382 8.76370 7.29483 -0.022510 0.083675 -0.015278
7.55526 8.96128 8.79628 0.063433 -0.126932 0.006597
8.15505 4.40161 5.31036 0.020415 0.002148 -0.089393
9.27048 4.43665 6.33885 -0.030052 0.024928 0.093514
4.26217 6.66770 6.96238 -0.400064 0.242895 0.157909
3.48044 7.90923 7.45182 -1.738800 -2.594248 -1.166351
6.02598 7.92405 2.69679 0.017316 0.018398 0.036411
5.91904 8.96612 4.13248 -0.015293 0.007495 0.004145
7.26335 10.06579 2.32605 0.006237 -0.011612 0.003408
8.38993 8.68322 2.29951 0.004943 -0.008919 0.000675
8.30034 9.73101 3.73954 -0.004532 -0.001186 -0.016028
8.30671 9.27357 6.79136 -0.017847 -0.021332 0.000910
6.52688 9.21076 6.90961 0.037276 -0.023889 0.000464
7.56520 10.03371 9.03490 -0.001204 0.052106 0.024676
8.47827 8.50627 9.18822 -0.039854 0.032831 -0.006651
6.69744 8.49431 9.30316 -0.010157 0.005797 0.018954
7.84129 3.36291 5.11738 -0.008482 0.013342 -0.000777
8.49726 4.82841 4.34933 -0.021969 -0.013066 0.041760
10.13305 3.85745 5.97649 0.017440 -0.009832 -0.010821
8.93462 3.99993 7.29200 0.017919 0.015832 -0.028813
9.59975 5.46810 6.53263 0.005088 -0.020074 0.000702
4.86545 6.25125 7.78615 0.092635 0.024681 0.025475
2.77885 7.55816 8.24060 0.206682 0.265715 -0.152539
2.86629 8.27457 6.60590 0.102003 0.062437 0.208529
4.06519 8.68378 7.81993 1.432868 1.508894 0.790017
3.56951 5.85560 6.62762 0.171612 0.456978 0.193961
-----------------------------------------------------------------------------------
total drift: 0.003529 -0.001721 0.004439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -184.2693785015 eV
energy without entropy= -184.2852041773 energy(sigma->0) = -184.27465373
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.5 %
volume of typ 3: 0.9 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.635 0.982 0.490 2.108
2 1.238 2.935 0.011 4.185
3 1.245 2.923 0.012 4.180
4 1.237 2.944 0.012 4.193
5 1.239 2.943 0.012 4.193
6 1.331 2.498 0.000 3.829
7 0.665 1.430 0.045 2.140
8 0.674 1.508 0.025 2.208
9 0.665 1.431 0.045 2.141
10 0.674 1.509 0.025 2.208
11 0.664 1.430 0.045 2.139
12 0.674 1.509 0.025 2.208
13 0.663 1.415 0.043 2.121
14 0.676 1.516 0.025 2.218
15 0.166 0.002 0.000 0.169
16 0.168 0.002 0.000 0.170
17 0.164 0.002 0.000 0.166
18 0.165 0.002 0.000 0.167
19 0.165 0.002 0.000 0.167
20 0.167 0.002 0.000 0.169
21 0.167 0.002 0.000 0.169
22 0.165 0.002 0.000 0.167
23 0.164 0.002 0.000 0.166
24 0.164 0.002 0.000 0.166
25 0.168 0.002 0.000 0.170
26 0.167 0.002 0.000 0.169
27 0.164 0.002 0.000 0.166
28 0.164 0.002 0.000 0.167
29 0.164 0.002 0.000 0.167
30 0.168 0.002 0.000 0.170
31 0.162 0.002 0.000 0.164
32 0.163 0.002 0.000 0.166
33 0.178 0.003 0.000 0.181
34 0.165 0.002 0.000 0.167
--------------------------------------------------
tot 15.60 27.01 0.82 43.43
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 0.001 0.003
2 -0.001 -0.045 0.000 -0.046
3 -0.001 -0.039 0.000 -0.040
4 -0.000 -0.017 0.000 -0.017
5 -0.000 -0.006 0.000 -0.006
6 -0.022 -1.235 -0.000 -1.257
7 0.000 -0.002 -0.000 -0.002
8 -0.000 -0.002 -0.000 -0.002
9 0.000 -0.001 -0.000 -0.002
10 -0.000 -0.004 -0.000 -0.004
11 0.000 -0.000 -0.000 -0.000
12 -0.000 -0.001 -0.000 -0.001
13 0.000 -0.000 -0.000 -0.000
14 0.000 -0.001 -0.000 -0.001
15 -0.002 -0.000 -0.000 -0.002
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 -0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.002 -0.000 -0.000 -0.002
21 -0.000 -0.000 -0.000 -0.000
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 0.000 -0.000 -0.001
27 -0.000 -0.000 -0.000 -0.000
28 -0.000 -0.000 -0.000 -0.000
29 0.000 -0.000 -0.000 0.000
30 -0.000 -0.000 -0.000 -0.000
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 -0.000 -0.000 -0.000
33 -0.000 -0.000 -0.000 -0.000
34 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.03 -1.35 -0.00 -1.38
total amount of memory used by VASP MPI-rank0 297355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2874. kBytes
fftplans : 20519. kBytes
grid : 73459. kBytes
one-center: 208. kBytes
wavefun : 170295. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 525.542
User time (sec): 368.217
System time (sec): 157.325
Elapsed time (sec): 528.467
Maximum memory used (kb): 837004.
Average memory used (kb): N/A
Minor page faults: 364632
Major page faults: 0
Voluntary context switches: 58443