vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.13 12:05:52
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 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
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 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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.574 0.361 0.569-
2 0.650 0.547 0.674-
3 0.187 0.286 0.059-
4 0.903 0.486 0.410-
5 0.556 0.739 0.931-
6 0.733 0.246 0.355-
7 0.384 0.070 0.656-
8 0.984 0.833 0.206-
9 0.768 0.679 0.718-
10 0.553 0.964 0.504-
11 0.243 0.509 0.068-
12 0.213 0.394 0.452-
13 0.411 0.558 0.129-
14 0.534 0.394 0.101-
15 0.073 0.273 0.176-
16 0.925 0.234 0.185-
17 0.669 0.751 0.096- 29 0.92
18 0.936 0.301 0.688-
19 0.313 0.883 0.127-
20 0.807 0.116 0.712-
21 0.206 0.948 0.325-
22 0.590 0.422 0.941-
23 0.980 0.426 0.065-
24 0.852 0.640 0.242-
25 0.625 0.605 0.410- 28 1.73
26 0.103 0.807 0.701-
27 0.213 0.305 0.338-
28 0.656 0.502 0.376- 25 1.73
29 0.659 0.782 0.044- 17 0.92
30 0.647 0.102 0.210-
31 0.538 0.966 0.723-
32 0.774 0.844 0.853-
33 0.420 0.212 0.375-
34 0.708 0.086 0.963-
35 0.015 0.836 0.762-
36 0.980 0.526 0.922-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.574378940 0.361024170 0.569199050
0.650384850 0.546567020 0.674379710
0.187480270 0.285657000 0.058510920
0.902945930 0.485697400 0.409801810
0.555552620 0.739424010 0.931349700
0.733221220 0.245546660 0.354967780
0.384290390 0.069944210 0.655660050
0.983524850 0.832770460 0.206122220
0.768087150 0.678640670 0.717765200
0.553072040 0.963937620 0.503980170
0.243021580 0.508647090 0.067982840
0.212898730 0.393779100 0.451753890
0.411040930 0.557614190 0.128673420
0.534196030 0.393940440 0.101057750
0.072944270 0.272703010 0.175643270
0.925497910 0.233539350 0.184641530
0.669260680 0.751490910 0.095578690
0.936120160 0.301403470 0.688302850
0.313048120 0.883430320 0.127249290
0.807465150 0.116445750 0.712100060
0.206100810 0.947860090 0.324585970
0.590249330 0.422302380 0.940968930
0.979854210 0.426330580 0.064763700
0.851503220 0.640079390 0.242450510
0.625490320 0.604709510 0.410392240
0.102747900 0.806607310 0.700958080
0.212959230 0.304957600 0.337976880
0.655891290 0.502153310 0.375833050
0.659475740 0.781962970 0.044201090
0.647491840 0.101651300 0.209776790
0.537866150 0.966458840 0.722612530
0.773902590 0.843890070 0.852581100
0.419972790 0.212469030 0.374606740
0.707919520 0.085563240 0.962538790
0.015226230 0.836058090 0.761854270
0.979691250 0.525555050 0.922298580
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
35 35
36 36
----------------------------------------------------------------------------------------
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)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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
ROPT = -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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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 36
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.57437894 0.36102417 0.56919905
0.65038485 0.54656702 0.67437971
0.18748027 0.28565700 0.05851092
0.90294593 0.48569740 0.40980181
0.55555262 0.73942401 0.93134970
0.73322122 0.24554666 0.35496778
0.38429039 0.06994421 0.65566005
0.98352485 0.83277046 0.20612222
0.76808715 0.67864067 0.71776520
0.55307204 0.96393762 0.50398017
0.24302158 0.50864709 0.06798284
0.21289873 0.39377910 0.45175389
0.41104093 0.55761419 0.12867342
0.53419603 0.39394044 0.10105775
0.07294427 0.27270301 0.17564327
0.92549791 0.23353935 0.18464153
0.66926068 0.75149091 0.09557869
0.93612016 0.30140347 0.68830285
0.31304812 0.88343032 0.12724929
0.80746515 0.11644575 0.71210006
0.20610081 0.94786009 0.32458597
0.59024933 0.42230238 0.94096893
0.97985421 0.42633058 0.06476370
0.85150322 0.64007939 0.24245051
0.62549032 0.60470951 0.41039224
0.10274790 0.80660731 0.70095808
0.21295923 0.30495760 0.33797688
0.65589129 0.50215331 0.37583305
0.65947574 0.78196297 0.04420109
0.64749184 0.10165130 0.20977679
0.53786615 0.96645884 0.72261253
0.77390259 0.84389007 0.85258110
0.41997279 0.21246903 0.37460674
0.70791952 0.08556324 0.96253879
0.01522623 0.83605809 0.76185427
0.97969125 0.52555505 0.92229858
position of ions in cartesian coordinates (Angst):
11.48757880 5.41536255 8.53798575
13.00769700 8.19850530 10.11569565
3.74960540 4.28485500 0.87766380
18.05891860 7.28546100 6.14702715
11.11105240 11.09136015 13.97024550
14.66442440 3.68319990 5.32451670
7.68580780 1.04916315 9.83490075
19.67049700 12.49155690 3.09183330
15.36174300 10.17961005 10.76647800
11.06144080 14.45906430 7.55970255
4.86043160 7.62970635 1.01974260
4.25797460 5.90668650 6.77630835
8.22081860 8.36421285 1.93010130
10.68392060 5.90910660 1.51586625
1.45888540 4.09054515 2.63464905
18.50995820 3.50309025 2.76962295
13.38521360 11.27236365 1.43368035
18.72240320 4.52105205 10.32454275
6.26096240 13.25145480 1.90873935
16.14930300 1.74668625 10.68150090
4.12201620 14.21790135 4.86878955
11.80498660 6.33453570 14.11453395
19.59708420 6.39495870 0.97145550
17.03006440 9.60119085 3.63675765
12.50980640 9.07064265 6.15588360
2.05495800 12.09910965 10.51437120
4.25918460 4.57436400 5.06965320
13.11782580 7.53229965 5.63749575
13.18951480 11.72944455 0.66301635
12.94983680 1.52476950 3.14665185
10.75732300 14.49688260 10.83918795
15.47805180 12.65835105 12.78871650
8.39945580 3.18703545 5.61910110
14.15839040 1.28344860 14.43808185
0.30452460 12.54087135 11.42781405
19.59382500 7.88332575 13.83447870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1277134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4075. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 841031. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2540
Maximum index for augmentation-charges 2262 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) : 0.5084943E+03 (-0.1828902E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2357.80737266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.36424310
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00191825
eigenvalues EBANDS = -346.17641780
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 508.49430484 eV
energy without entropy = 508.49622309 energy(sigma->0) = 508.49494426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.3760313E+03 (-0.3521274E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2357.80737266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.36424310
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00391465
eigenvalues EBANDS = -722.21357224
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 132.46298330 eV
energy without entropy = 132.45906865 energy(sigma->0) = 132.46167841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.1877284E+03 (-0.1647208E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2357.80737266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.36424310
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.03295170
eigenvalues EBANDS = -909.97097303
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.26538044 eV
energy without entropy = -55.29833214 energy(sigma->0) = -55.27636434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.2038300E+02 (-0.1945204E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2357.80737266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.36424310
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03000296
eigenvalues EBANDS = -930.29101943
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.64838151 eV
energy without entropy = -75.61837854 energy(sigma->0) = -75.63838052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.5508972E+00 (-0.5445431E+00)
number of electron 86.9999939 magnetization 34.4152883
augmentation part 3.3614964 magnetization 10.1928280
Broyden mixing:
rms(total) = 0.34083E+01 rms(broyden)= 0.34069E+01
rms(prec ) = 0.40544E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2357.80737266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.36424310
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03433518
eigenvalues EBANDS = -930.83758445
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.19927874 eV
energy without entropy = -76.16494356 energy(sigma->0) = -76.18783368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.5778531E+02 (-0.1490009E+02)
number of electron 86.9999977 magnetization 33.9635490
augmentation part -0.8484005 magnetization 10.7005805
Broyden mixing:
rms(total) = 0.77150E+01 rms(broyden)= 0.77114E+01
rms(prec ) = 0.93574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3332
0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2538.80405666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.12059211
PAW double counting = 2924.46748587 -2901.76852404
entropy T*S EENTRO = -0.02802978
eigenvalues EBANDS = -860.35746159
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.98458443 eV
energy without entropy = -133.95655465 energy(sigma->0) = -133.97524117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) : 0.1177429E+03 (-0.4422496E+01)
number of electron 86.9999922 magnetization 33.8464496
augmentation part 3.1263019 magnetization 2.7528226
Broyden mixing:
rms(total) = 0.29326E+01 rms(broyden)= 0.29262E+01
rms(prec ) = 0.34186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3136
0.4468 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2424.59579085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.65506289
PAW double counting = 2764.91424081 -2741.81596600
entropy T*S EENTRO = 0.07659527
eigenvalues EBANDS = -843.86126361
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.24171183 eV
energy without entropy = -16.31830710 energy(sigma->0) = -16.26724358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.8790527E+01 (-0.2123069E+01)
number of electron 86.9999961 magnetization 33.9155443
augmentation part 1.4545325 magnetization -1.3651895
Broyden mixing:
rms(total) = 0.39017E+01 rms(broyden)= 0.38994E+01
rms(prec ) = 0.45610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2279
0.3386 0.1809 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2439.58821765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.11595158
PAW double counting = 2811.42820733 -2788.73520667
entropy T*S EENTRO = -0.11395575
eigenvalues EBANDS = -830.52442757
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.03223907 eV
energy without entropy = -24.91828332 energy(sigma->0) = -24.99425382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.4455682E+01 (-0.2747953E+01)
number of electron 86.9999946 magnetization 33.9226013
augmentation part 2.0949905 magnetization 2.2983697
Broyden mixing:
rms(total) = 0.34652E+01 rms(broyden)= 0.34625E+01
rms(prec ) = 0.41825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1817
0.3104 0.1951 0.1951 0.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2439.22541577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.05069314
PAW double counting = 2811.90659795 -2789.14083729
entropy T*S EENTRO = -0.04466856
eigenvalues EBANDS = -832.41970069
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.48792155 eV
energy without entropy = -29.44325300 energy(sigma->0) = -29.47303203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.2007499E+01 (-0.1726581E+00)
number of electron 86.9999942 magnetization 33.9121143
augmentation part 2.5952278 magnetization 2.3856711
Broyden mixing:
rms(total) = 0.20773E+01 rms(broyden)= 0.20758E+01
rms(prec ) = 0.24451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1861
0.3488 0.2275 0.2275 0.0634 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2438.87885473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.24843063
PAW double counting = 2812.58155884 -2789.78950031
entropy T*S EENTRO = -0.08650990
eigenvalues EBANDS = -829.94095684
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.48042265 eV
energy without entropy = -27.39391275 energy(sigma->0) = -27.45158601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.2454633E+01 (-0.1285772E+01)
number of electron 86.9999934 magnetization 33.9351190
augmentation part 2.3133376 magnetization 1.0992791
Broyden mixing:
rms(total) = 0.26682E+01 rms(broyden)= 0.26673E+01
rms(prec ) = 0.30303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1638
0.3449 0.2201 0.2201 0.0825 0.0825 0.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2441.43813974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.65517881
PAW double counting = 2821.00934877 -2798.24667268
entropy T*S EENTRO = -0.00079835
eigenvalues EBANDS = -828.29938248
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.93505601 eV
energy without entropy = -29.93425766 energy(sigma->0) = -29.93478989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.1032346E+01 (-0.5213214E-01)
number of electron 86.9999954 magnetization 33.9454411
augmentation part 2.2135854 magnetization -0.7944238
Broyden mixing:
rms(total) = 0.25079E+01 rms(broyden)= 0.25075E+01
rms(prec ) = 0.28232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1428
0.3452 0.2220 0.2220 0.0834 0.0834 0.0350 0.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2441.72025888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.78612180
PAW double counting = 2821.58837469 -2798.81580970
entropy T*S EENTRO = -0.07458946
eigenvalues EBANDS = -828.11665044
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.96740234 eV
energy without entropy = -30.89281288 energy(sigma->0) = -30.94253919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.1612742E+00 (-0.1030128E-01)
number of electron 86.9999943 magnetization 33.9178074
augmentation part 2.2213460 magnetization -0.6063951
Broyden mixing:
rms(total) = 0.24141E+01 rms(broyden)= 0.24140E+01
rms(prec ) = 0.27207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1335
0.3457 0.2252 0.2252 0.0863 0.0863 0.0424 0.0338 0.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2441.57010831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.90243264
PAW double counting = 2821.02085027 -2798.24335524
entropy T*S EENTRO = -0.09739793
eigenvalues EBANDS = -828.20395920
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.80612811 eV
energy without entropy = -30.70873018 energy(sigma->0) = -30.77366213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.2698206E+00 (-0.3650236E-01)
number of electron 86.9999930 magnetization 33.8644009
augmentation part 2.1991126 magnetization -0.7274619
Broyden mixing:
rms(total) = 0.25308E+01 rms(broyden)= 0.25306E+01
rms(prec ) = 0.28583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1692
0.2287 0.3424 0.2617 0.2617 0.1355 0.1355 0.0819 0.0454 0.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2441.82859819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.13889379
PAW double counting = 2821.98981237 -2799.22070083
entropy T*S EENTRO = -0.05470078
eigenvalues EBANDS = -827.94642351
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.53630750 eV
energy without entropy = -30.48160672 energy(sigma->0) = -30.51807391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.4506319E+00 (-0.9596171E-01)
number of electron 86.9999931 magnetization 33.8267929
augmentation part 2.1858958 magnetization -1.3575961
Broyden mixing:
rms(total) = 0.25568E+01 rms(broyden)= 0.25544E+01
rms(prec ) = 0.28547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1589
0.3399 0.2305 0.2470 0.2470 0.1477 0.1477 0.0784 0.0784 0.0435 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2441.79042998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.47328223
PAW double counting = 2822.58099740 -2799.81796410
entropy T*S EENTRO = -0.03826486
eigenvalues EBANDS = -827.87870599
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.08567564 eV
energy without entropy = -30.04741078 energy(sigma->0) = -30.07292069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) :-0.1860974E-02 (-0.6129348E-02)
number of electron 86.9999933 magnetization 33.8289168
augmentation part 2.2073009 magnetization -1.0183235
Broyden mixing:
rms(total) = 0.25120E+01 rms(broyden)= 0.25119E+01
rms(prec ) = 0.28256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2032
0.4053 0.2923 0.2923 0.2803 0.2803 0.2275 0.1876 0.0978 0.0978 0.0444
0.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2442.07400751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.42015082
PAW double counting = 2824.02591558 -2801.27878881
entropy T*S EENTRO = -0.05043976
eigenvalues EBANDS = -827.51577660
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.08753662 eV
energy without entropy = -30.03709686 energy(sigma->0) = -30.07072337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.1722345E+00 (-0.4207456E-01)
number of electron 86.9999919 magnetization 33.7797160
augmentation part 2.0880642 magnetization -3.5788562
Broyden mixing:
rms(total) = 0.30938E+01 rms(broyden)= 0.30930E+01
rms(prec ) = 0.34065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2181
0.3613 0.3613 0.3993 0.3242 0.3242 0.2202 0.1793 0.1793 0.0970 0.0970
0.0444 0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2442.34107006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.55724927
PAW double counting = 2825.54323607 -2802.84312116
entropy T*S EENTRO = 0.08553629
eigenvalues EBANDS = -827.64701121
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.25977114 eV
energy without entropy = -30.34530743 energy(sigma->0) = -30.28828323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.4399154E+00 (-0.1954440E+00)
number of electron 86.9999912 magnetization 33.7207257
augmentation part 1.8569312 magnetization -0.2655492
Broyden mixing:
rms(total) = 0.32469E+01 rms(broyden)= 0.32447E+01
rms(prec ) = 0.37778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2031
0.3627 0.3627 0.3959 0.3264 0.3264 0.2203 0.1766 0.1766 0.0970 0.0970
0.0444 0.0296 0.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2442.41157138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.11463135
PAW double counting = 2827.41668395 -2804.74598742
entropy T*S EENTRO = -0.11612067
eigenvalues EBANDS = -828.34273202
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.69968654 eV
energy without entropy = -30.58356586 energy(sigma->0) = -30.66097965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.5917185E+00 (-0.4395685E-01)
number of electron 86.9999924 magnetization 33.7202942
augmentation part 1.9219550 magnetization -0.1000904
Broyden mixing:
rms(total) = 0.30216E+01 rms(broyden)= 0.30203E+01
rms(prec ) = 0.35022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2004
0.3704 0.3704 0.4028 0.3237 0.3237 0.2210 0.1697 0.1697 0.0967 0.0967
0.1056 0.0815 0.0444 0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2442.66610754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.32694270
PAW double counting = 2828.88641025 -2806.22315996
entropy T*S EENTRO = -0.07580308
eigenvalues EBANDS = -827.74166008
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.10796805 eV
energy without entropy = -30.03216497 energy(sigma->0) = -30.08270035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.4588233E+00 (-0.2757016E-02)
number of electron 86.9999924 magnetization 33.7328418
augmentation part 1.9155820 magnetization -0.1171148
Broyden mixing:
rms(total) = 0.30389E+01 rms(broyden)= 0.30389E+01
rms(prec ) = 0.35262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2041
0.3713 0.3713 0.4055 0.3237 0.3237 0.2224 0.1647 0.1756 0.1756 0.1295
0.1295 0.0971 0.0971 0.0444 0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2442.64227857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.67993533
PAW double counting = 2828.78968681 -2806.12826664
entropy T*S EENTRO = -0.08506471
eigenvalues EBANDS = -827.64856665
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.64914476 eV
energy without entropy = -29.56408005 energy(sigma->0) = -29.62078986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.2966983E-01 (-0.4062269E-02)
number of electron 86.9999926 magnetization 33.7152394
augmentation part 1.9343160 magnetization 0.0685781
Broyden mixing:
rms(total) = 0.30149E+01 rms(broyden)= 0.30148E+01
rms(prec ) = 0.35220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1999
0.3720 0.3720 0.4078 0.3244 0.3244 0.2168 0.1975 0.1709 0.1709 0.1283
0.1283 0.1184 0.0967 0.0967 0.0444 0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2442.35102882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.70436661
PAW double counting = 2827.75269976 -2805.08624570
entropy T*S EENTRO = -0.07217959
eigenvalues EBANDS = -828.01183651
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.67881459 eV
energy without entropy = -29.60663500 energy(sigma->0) = -29.65475473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.2505700E+00 (-0.8500783E-01)
number of electron 86.9999921 magnetization 33.7213925
augmentation part 1.8917907 magnetization 0.4516949
Broyden mixing:
rms(total) = 0.33408E+01 rms(broyden)= 0.33399E+01
rms(prec ) = 0.39159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2113
0.4013 0.3544 0.3544 0.3169 0.3169 0.2488 0.2488 0.2109 0.2109 0.1864
0.1864 0.1445 0.1445 0.0970 0.0970 0.0444 0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2442.22543452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.78682854
PAW double counting = 2827.78175677 -2805.11648569
entropy T*S EENTRO = 0.01222427
eigenvalues EBANDS = -828.55368363
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.92938459 eV
energy without entropy = -29.94160886 energy(sigma->0) = -29.93345934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.1753852E+00 (-0.1956035E-02)
number of electron 86.9999922 magnetization 33.6721734
augmentation part 1.9069952 magnetization 0.0730314
Broyden mixing:
rms(total) = 0.32742E+01 rms(broyden)= 0.32742E+01
rms(prec ) = 0.38188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2172
0.3569 0.3569 0.3984 0.3164 0.3164 0.2821 0.2821 0.2766 0.1914 0.1914
0.2016 0.2016 0.1349 0.1349 0.0970 0.0970 0.0444 0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2442.27712938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.57161664
PAW double counting = 2827.82546153 -2805.16000823
entropy T*S EENTRO = -0.00211953
eigenvalues EBANDS = -828.44800048
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.10476978 eV
energy without entropy = -30.10265025 energy(sigma->0) = -30.10406327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) : 0.6473034E+00 (-0.9623237E-01)
number of electron 86.9999914 magnetization 33.6678389
augmentation part 1.8924316 magnetization 0.6330725
Broyden mixing:
rms(total) = 0.33073E+01 rms(broyden)= 0.33067E+01
rms(prec ) = 0.38661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2192
0.3609 0.3609 0.4103 0.3096 0.3096 0.3061 0.3061 0.2441 0.2099 0.2099
0.1832 0.2108 0.2108 0.1324 0.1324 0.0970 0.0970 0.0444 0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2442.57648033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.96604973
PAW double counting = 2829.83253567 -2807.18035245
entropy T*S EENTRO = -0.01431257
eigenvalues EBANDS = -827.87031612
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.45746641 eV
energy without entropy = -29.44315384 energy(sigma->0) = -29.45269555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.7944517E-01 (-0.1677185E-01)
number of electron 86.9999910 magnetization 33.6907042
augmentation part 1.9090133 magnetization 1.0981295
Broyden mixing:
rms(total) = 0.33090E+01 rms(broyden)= 0.33088E+01
rms(prec ) = 0.38827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2158
0.4237 0.3618 0.3618 0.3132 0.3132 0.2955 0.2955 0.2342 0.2061 0.2061
0.1724 0.1724 0.2195 0.2077 0.1324 0.1324 0.0970 0.0970 0.0444 0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -548.04283215
-Hartree energ DENC = -2442.53888650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.01199036
PAW double counting = 2830.07176243 -2807.42708428
entropy T*S EENTRO = -0.02729548
eigenvalues EBANDS = -827.85391743
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.37802124 eV
energy without entropy = -29.35072576 energy(sigma->0) = -29.36892275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------