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 12:05:54
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 0.593 0.433 0.901-
2 0.125 0.591 0.630-
3 0.098 0.971 0.353-
4 0.177 0.866 0.504-
5 0.182 0.627 0.634-
6 0.169 0.170 0.932-
7 0.386 0.711 0.436-
8 0.590 0.735 0.005-
9 0.843 0.913 0.190- 21 0.62
10 0.462 0.056 0.968-
11 0.171 0.954 0.715-
12 0.429 0.613 0.993-
13 0.501 0.969 0.777-
14 0.990 0.157 0.382-
15 0.931 0.010 0.988-
16 0.391 0.507 0.399-
17 0.127 0.742 0.084-
18 0.230 0.044 0.168-
19 0.502 0.103 0.949-
20 0.770 0.757 0.532-
21 0.841 0.919 0.230- 9 0.62
22 0.382 0.843 0.174-
23 0.736 0.912 0.978-
24 0.303 0.764 0.870- 31 2.22
25 0.233 0.762 0.724-
26 0.450 0.298 0.179-
27 0.631 0.722 0.228-
28 0.007 0.735 0.607-
29 0.249 0.040 0.944-
30 0.478 0.846 0.249-
31 0.377 0.716 0.771- 24 2.22
32 0.073 0.277 0.113-
33 0.502 0.954 0.168-
34 0.316 0.894 0.628-
35 0.804 0.693 0.848-
36 0.347 0.323 0.817-
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)
0.592513900 0.433405720 0.901415990
0.124618450 0.590674070 0.630270310
0.097899320 0.970839640 0.352958730
0.177129440 0.866205580 0.504038220
0.181827300 0.626788400 0.634476670
0.168656840 0.169879890 0.931688980
0.385852070 0.710535070 0.435539040
0.589523740 0.735049010 0.004542610
0.842608360 0.913379540 0.189542080
0.461550440 0.055649600 0.968242940
0.170563780 0.953909080 0.715399830
0.428727970 0.613031970 0.992655730
0.501432780 0.968504390 0.777071750
0.990251400 0.156541620 0.381696270
0.930813650 0.010460180 0.987638540
0.390911140 0.506962760 0.398637490
0.126809810 0.741663580 0.084017900
0.229738590 0.043733380 0.168075270
0.502108050 0.102552850 0.949087050
0.770052210 0.756599220 0.531584610
0.840956580 0.919042320 0.230496490
0.381777760 0.843190820 0.173688990
0.735971130 0.912445200 0.977924170
0.303119960 0.764250590 0.869722920
0.232654390 0.761883180 0.724027970
0.449999520 0.298306990 0.178557080
0.631163260 0.722274680 0.228220130
0.006747090 0.734908000 0.607474080
0.248866590 0.039567420 0.944028000
0.478052390 0.845770160 0.249367640
0.377337840 0.715574810 0.770558250
0.073005070 0.277309340 0.112822280
0.502312990 0.953645560 0.167744140
0.316442060 0.893506940 0.627727790
0.803701660 0.693072340 0.847549210
0.346663750 0.322666090 0.817397460
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)
0.59251390 0.43340572 0.90141599
0.12461845 0.59067407 0.63027031
0.09789932 0.97083964 0.35295873
0.17712944 0.86620558 0.50403822
0.18182730 0.62678840 0.63447667
0.16865684 0.16987989 0.93168898
0.38585207 0.71053507 0.43553904
0.58952374 0.73504901 0.00454261
0.84260836 0.91337954 0.18954208
0.46155044 0.05564960 0.96824294
0.17056378 0.95390908 0.71539983
0.42872797 0.61303197 0.99265573
0.50143278 0.96850439 0.77707175
0.99025140 0.15654162 0.38169627
0.93081365 0.01046018 0.98763854
0.39091114 0.50696276 0.39863749
0.12680981 0.74166358 0.08401790
0.22973859 0.04373338 0.16807527
0.50210805 0.10255285 0.94908705
0.77005221 0.75659922 0.53158461
0.84095658 0.91904232 0.23049649
0.38177776 0.84319082 0.17368899
0.73597113 0.91244520 0.97792417
0.30311996 0.76425059 0.86972292
0.23265439 0.76188318 0.72402797
0.44999952 0.29830699 0.17855708
0.63116326 0.72227468 0.22822013
0.00674709 0.73490800 0.60747408
0.24886659 0.03956742 0.94402800
0.47805239 0.84577016 0.24936764
0.37733784 0.71557481 0.77055825
0.07300507 0.27730934 0.11282228
0.50231299 0.95364556 0.16774414
0.31644206 0.89350694 0.62772779
0.80370166 0.69307234 0.84754921
0.34666375 0.32266609 0.81739746
position of ions in cartesian coordinates (Angst):
11.85027800 6.50108580 13.52123985
2.49236900 8.86011105 9.45405465
1.95798640 14.56259460 5.29438095
3.54258880 12.99308370 7.56057330
3.63654600 9.40182600 9.51715005
3.37313680 2.54819835 13.97533470
7.71704140 10.65802605 6.53308560
11.79047480 11.02573515 0.06813915
16.85216720 13.70069310 2.84313120
9.23100880 0.83474400 14.52364410
3.41127560 14.30863620 10.73099745
8.57455940 9.19547955 14.88983595
10.02865560 14.52756585 11.65607625
19.80502800 2.34812430 5.72544405
18.61627300 0.15690270 14.81457810
7.81822280 7.60444140 5.97956235
2.53619620 11.12495370 1.26026850
4.59477180 0.65600070 2.52112905
10.04216100 1.53829275 14.23630575
15.40104420 11.34898830 7.97376915
16.81913160 13.78563480 3.45744735
7.63555520 12.64786230 2.60533485
14.71942260 13.68667800 14.66886255
6.06239920 11.46375885 13.04584380
4.65308780 11.42824770 10.86041955
8.99999040 4.47460485 2.67835620
12.62326520 10.83412020 3.42330195
0.13494180 11.02362000 9.11211120
4.97733180 0.59351130 14.16042000
9.56104780 12.68655240 3.74051460
7.54675680 10.73362215 11.55837375
1.46010140 4.15964010 1.69233420
10.04625980 14.30468340 2.51616210
6.32884120 13.40260410 9.41591685
16.07403320 10.39608510 12.71323815
6.93327500 4.83999135 12.26096190
--------------------------------------------------------------------------------------------------------
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 1277130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4071. 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 2533
Maximum index for augmentation-charges 2252 (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 : 2792
total energy-change (2. order) : 0.5071339E+03 (-0.1829967E+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 = -231.14491317
-Hartree energ DENC = -2678.33356151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.81807987
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00270124
eigenvalues EBANDS = -344.36696188
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.13394715 eV
energy without entropy = 507.13124591 energy(sigma->0) = 507.13304673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.3732535E+03 (-0.3495935E+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 = -231.14491317
-Hartree energ DENC = -2678.33356151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.81807987
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00701046
eigenvalues EBANDS = -717.62481425
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.88040400 eV
energy without entropy = 133.87339354 energy(sigma->0) = 133.87806718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.1810190E+03 (-0.1615419E+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 = -231.14491317
-Hartree energ DENC = -2678.33356151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.81807987
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.09985017
eigenvalues EBANDS = -898.53698713
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.13862952 eV
energy without entropy = -47.03877934 energy(sigma->0) = -47.10534612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) :-0.1962927E+02 (-0.1855453E+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 = -231.14491317
-Hartree energ DENC = -2678.33356151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.81807987
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.17267517
eigenvalues EBANDS = -918.09342775
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.76789513 eV
energy without entropy = -66.59521996 energy(sigma->0) = -66.71033674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.5794293E+00 (-0.5673939E+00)
number of electron 87.0000035 magnetization 34.3677864
augmentation part 3.4395161 magnetization 10.4351634
Broyden mixing:
rms(total) = 0.33542E+01 rms(broyden)= 0.33528E+01
rms(prec ) = 0.40628E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2678.33356151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.81807987
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.16887595
eigenvalues EBANDS = -918.67665626
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.34732442 eV
energy without entropy = -67.17844847 energy(sigma->0) = -67.29103244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.7431497E+02 (-0.2594255E+02)
number of electron 86.9999982 magnetization 33.8104000
augmentation part -0.5709708 magnetization 13.2796718
Broyden mixing:
rms(total) = 0.76245E+01 rms(broyden)= 0.76208E+01
rms(prec ) = 0.93298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3212
0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2877.45300369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.92834745
PAW double counting = 2949.10141746 -2927.04925698
entropy T*S EENTRO = 0.01581674
eigenvalues EBANDS = -838.48894889
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.66229927 eV
energy without entropy = -141.67811601 energy(sigma->0) = -141.66757152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.1074350E+03 (-0.1298674E+02)
number of electron 87.0000035 magnetization 33.4700621
augmentation part 2.6800419 magnetization 9.5622899
Broyden mixing:
rms(total) = 0.30520E+01 rms(broyden)= 0.30462E+01
rms(prec ) = 0.37718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3229
0.4447 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2765.63457564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.01515866
PAW double counting = 2790.51463128 -2767.82577060
entropy T*S EENTRO = -0.09287368
eigenvalues EBANDS = -835.48721293
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.22731428 eV
energy without entropy = -34.13444060 energy(sigma->0) = -34.19635638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.7435481E+01 (-0.2860942E+01)
number of electron 87.0000016 magnetization 33.5546806
augmentation part 2.0097729 magnetization 3.1237941
Broyden mixing:
rms(total) = 0.30212E+01 rms(broyden)= 0.30202E+01
rms(prec ) = 0.34690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2370
0.3575 0.1767 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2776.24730014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.40923977
PAW double counting = 2818.87643062 -2796.51434668
entropy T*S EENTRO = -0.16474387
eigenvalues EBANDS = -815.43444126
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.79183292 eV
energy without entropy = -26.62708905 energy(sigma->0) = -26.73691829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.2839598E+01 (-0.1033180E+01)
number of electron 87.0000017 magnetization 33.6407726
augmentation part 1.7868684 magnetization 3.2340557
Broyden mixing:
rms(total) = 0.29576E+01 rms(broyden)= 0.29556E+01
rms(prec ) = 0.34462E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2012
0.2936 0.2106 0.2106 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2776.07614111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.17414148
PAW double counting = 2815.47201021 -2793.04131306
entropy T*S EENTRO = -0.21503002
eigenvalues EBANDS = -815.22842726
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.63143113 eV
energy without entropy = -29.41640111 energy(sigma->0) = -29.55975446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.1933189E+01 (-0.1360830E+01)
number of electron 87.0000022 magnetization 33.7758645
augmentation part 1.8089814 magnetization 1.8352847
Broyden mixing:
rms(total) = 0.30117E+01 rms(broyden)= 0.30102E+01
rms(prec ) = 0.34713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1936
0.2420 0.2420 0.2858 0.1434 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2772.83971847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.05579286
PAW double counting = 2807.39837734 -2784.88510346
entropy T*S EENTRO = -0.21716113
eigenvalues EBANDS = -818.36013587
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.56462010 eV
energy without entropy = -31.34745897 energy(sigma->0) = -31.49223305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.2012458E+01 (-0.7217014E+00)
number of electron 87.0000038 magnetization 33.8279587
augmentation part 2.1270818 magnetization 5.2022268
Broyden mixing:
rms(total) = 0.28505E+01 rms(broyden)= 0.28496E+01
rms(prec ) = 0.33820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1931
0.2866 0.2866 0.3033 0.1615 0.0686 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2768.81053485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.98649375
PAW double counting = 2796.91397092 -2774.30919872
entropy T*S EENTRO = -0.06244954
eigenvalues EBANDS = -822.57868790
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.57707770 eV
energy without entropy = -33.51462816 energy(sigma->0) = -33.55626118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.1782521E+00 (-0.8924270E+00)
number of electron 87.0000008 magnetization 33.8623717
augmentation part 2.1846389 magnetization 4.3707656
Broyden mixing:
rms(total) = 0.28612E+01 rms(broyden)= 0.28599E+01
rms(prec ) = 0.32019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2085
0.3790 0.3790 0.3245 0.1725 0.0841 0.0841 0.0365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2767.99379339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.21311381
PAW double counting = 2792.15958844 -2769.51912115
entropy T*S EENTRO = 0.03253879
eigenvalues EBANDS = -822.93098497
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.75532983 eV
energy without entropy = -33.78786862 energy(sigma->0) = -33.76617609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.2747716E+01 (-0.4529605E+00)
number of electron 87.0000026 magnetization 33.7961592
augmentation part 1.8972386 magnetization 0.2195607
Broyden mixing:
rms(total) = 0.27335E+01 rms(broyden)= 0.27324E+01
rms(prec ) = 0.29554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1883
0.3466 0.3466 0.3196 0.1520 0.1520 0.0915 0.0605 0.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2766.99742412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.32649017
PAW double counting = 2786.99682442 -2764.31521446
entropy T*S EENTRO = -0.11939663
eigenvalues EBANDS = -824.67765371
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.50304570 eV
energy without entropy = -36.38364907 energy(sigma->0) = -36.46324682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2672
total energy-change (2. order) :-0.2049625E+00 (-0.1137452E+00)
number of electron 87.0000023 magnetization 33.8853831
augmentation part 1.8823098 magnetization 2.6951118
Broyden mixing:
rms(total) = 0.23021E+01 rms(broyden)= 0.23014E+01
rms(prec ) = 0.26830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2381
0.5216 0.5216 0.2932 0.2527 0.2527 0.1231 0.0708 0.0708 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2769.41138533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.46993159
PAW double counting = 2795.08901497 -2772.46353011
entropy T*S EENTRO = -0.35306854
eigenvalues EBANDS = -822.32229946
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.70800824 eV
energy without entropy = -36.35493970 energy(sigma->0) = -36.59031873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.2478427E+01 (-0.1979284E+00)
number of electron 87.0000022 magnetization 33.9335695
augmentation part 1.9358243 magnetization 1.4276274
Broyden mixing:
rms(total) = 0.19717E+01 rms(broyden)= 0.19703E+01
rms(prec ) = 0.21684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2544
0.5813 0.5813 0.3122 0.3122 0.2979 0.1873 0.0797 0.0797 0.0752 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2766.40982602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.88283918
PAW double counting = 2787.58295951 -2764.90303900
entropy T*S EENTRO = -0.30400461
eigenvalues EBANDS = -826.31869277
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.18643506 eV
energy without entropy = -38.88243046 energy(sigma->0) = -39.08510020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.2840772E+01 (-0.6125938E+00)
number of electron 87.0000025 magnetization 34.2343070
augmentation part 1.9176727 magnetization -0.0776216
Broyden mixing:
rms(total) = 0.24171E+01 rms(broyden)= 0.24163E+01
rms(prec ) = 0.26920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3027
0.7857 0.7857 0.4255 0.4255 0.3117 0.2027 0.1048 0.1048 0.0730 0.0730
0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2763.84952518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.43778171
PAW double counting = 2782.98149837 -2760.27886956
entropy T*S EENTRO = -0.02454214
eigenvalues EBANDS = -830.57687914
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.02720730 eV
energy without entropy = -42.00266517 energy(sigma->0) = -42.01902659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.4957640E+01 (-0.5014590E+00)
number of electron 87.0000028 magnetization 34.2234534
augmentation part 1.9932759 magnetization 2.1138869
Broyden mixing:
rms(total) = 0.22897E+01 rms(broyden)= 0.22871E+01
rms(prec ) = 0.26989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2828
0.7957 0.7957 0.4192 0.4192 0.3148 0.2005 0.1075 0.0369 0.0934 0.0743
0.0743 0.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2761.44356854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.96415810
PAW double counting = 2775.00540967 -2752.16322166
entropy T*S EENTRO = 0.00058012
eigenvalues EBANDS = -835.63153351
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.98484718 eV
energy without entropy = -46.98542730 energy(sigma->0) = -46.98504055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.8435646E-01 (-0.9470169E-02)
number of electron 87.0000028 magnetization 34.2225302
augmentation part 2.0106954 magnetization 2.3772088
Broyden mixing:
rms(total) = 0.23821E+01 rms(broyden)= 0.23820E+01
rms(prec ) = 0.28158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2695
0.7935 0.7935 0.4242 0.4242 0.3165 0.2000 0.1102 0.0998 0.0998 0.0726
0.0726 0.0369 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2761.34457663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.06866126
PAW double counting = 2775.33657102 -2752.49937273
entropy T*S EENTRO = 0.02240909
eigenvalues EBANDS = -835.93622429
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.06920364 eV
energy without entropy = -47.09161272 energy(sigma->0) = -47.07667333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.5241228E-01 (-0.6309692E-03)
number of electron 87.0000028 magnetization 34.2240013
augmentation part 2.0131853 magnetization 2.3876086
Broyden mixing:
rms(total) = 0.23927E+01 rms(broyden)= 0.23927E+01
rms(prec ) = 0.28289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2651
0.7910 0.7910 0.4253 0.4253 0.3168 0.1996 0.1200 0.1200 0.1211 0.1093
0.1093 0.0728 0.0728 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2761.35385828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.11987015
PAW double counting = 2775.24786620 -2752.40852602
entropy T*S EENTRO = 0.02368131
eigenvalues EBANDS = -835.92915336
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.01679135 eV
energy without entropy = -47.04047266 energy(sigma->0) = -47.02468512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) : 0.5465685E-01 (-0.3596825E-03)
number of electron 87.0000029 magnetization 34.2353079
augmentation part 2.0077358 magnetization 2.3618201
Broyden mixing:
rms(total) = 0.23714E+01 rms(broyden)= 0.23713E+01
rms(prec ) = 0.28045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
0.7850 0.7850 0.4399 0.4399 0.3324 0.3324 0.3071 0.2425 0.2425 0.2093
0.1076 0.1076 0.0728 0.0728 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2761.40604440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.11379864
PAW double counting = 2775.09747735 -2752.25817219
entropy T*S EENTRO = 0.02143512
eigenvalues EBANDS = -835.81395765
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.96213450 eV
energy without entropy = -46.98356962 energy(sigma->0) = -46.96927954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.4463532E-01 (-0.1377648E-01)
number of electron 87.0000027 magnetization 34.2306666
augmentation part 1.9560452 magnetization 2.2803352
Broyden mixing:
rms(total) = 0.23392E+01 rms(broyden)= 0.23390E+01
rms(prec ) = 0.27575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2876
0.7877 0.7877 0.4374 0.4374 0.3477 0.3477 0.3080 0.2392 0.2392 0.2082
0.1075 0.1075 0.0369 0.0728 0.0728 0.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2761.80177158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.05894785
PAW double counting = 2775.35774035 -2752.52848414
entropy T*S EENTRO = 0.00942686
eigenvalues EBANDS = -835.29668716
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.91749918 eV
energy without entropy = -46.92692604 energy(sigma->0) = -46.92064147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.7609695E-01 (-0.9886991E-02)
number of electron 87.0000027 magnetization 34.2259181
augmentation part 1.9729693 magnetization 2.0479167
Broyden mixing:
rms(total) = 0.24086E+01 rms(broyden)= 0.24084E+01
rms(prec ) = 0.28336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2949
0.7814 0.7814 0.4445 0.4445 0.3802 0.3802 0.3056 0.2626 0.2626 0.1955
0.2056 0.1708 0.1077 0.1077 0.0728 0.0728 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2761.59260792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.13794354
PAW double counting = 2774.00181036 -2751.16641485
entropy T*S EENTRO = 0.02555604
eigenvalues EBANDS = -835.68321194
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.99359613 eV
energy without entropy = -47.01915217 energy(sigma->0) = -47.00211481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) : 0.3419436E-01 (-0.1638752E-02)
number of electron 87.0000026 magnetization 34.2272317
augmentation part 1.9647328 magnetization 1.9446616
Broyden mixing:
rms(total) = 0.24061E+01 rms(broyden)= 0.24061E+01
rms(prec ) = 0.28295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
0.7689 0.7689 0.4574 0.4574 0.3648 0.3648 0.2881 0.2881 0.2995 0.2889
0.2889 0.2060 0.2060 0.1077 0.1077 0.0728 0.0728 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2761.67662602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.15029554
PAW double counting = 2774.11450814 -2751.28191240
entropy T*S EENTRO = 0.01929746
eigenvalues EBANDS = -835.56829314
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.95940177 eV
energy without entropy = -46.97869923 energy(sigma->0) = -46.96583426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.1610063E-01 (-0.8111674E-04)
number of electron 87.0000025 magnetization 34.2485549
augmentation part 1.9669970 magnetization 1.9889748
Broyden mixing:
rms(total) = 0.24099E+01 rms(broyden)= 0.24099E+01
rms(prec ) = 0.28344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3411
0.7556 0.7556 0.6114 0.6114 0.4694 0.4694 0.3551 0.3551 0.3431 0.3431
0.3218 0.2360 0.2360 0.2200 0.1077 0.1077 0.0728 0.0728 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2761.65199726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.14720334
PAW double counting = 2774.03171192 -2751.19858083
entropy T*S EENTRO = 0.02200182
eigenvalues EBANDS = -835.60917003
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.97550240 eV
energy without entropy = -46.99750423 energy(sigma->0) = -46.98283635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.3322560E+00 (-0.4981020E-02)
number of electron 87.0000028 magnetization 34.2796438
augmentation part 1.9489133 magnetization 1.9949368
Broyden mixing:
rms(total) = 0.24427E+01 rms(broyden)= 0.24425E+01
rms(prec ) = 0.28632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3581
0.8109 0.8109 0.7124 0.7124 0.4638 0.4638 0.3508 0.3508 0.4082 0.4082
0.3180 0.2623 0.2623 0.2143 0.2143 0.1077 0.1077 0.0728 0.0728 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -231.14491317
-Hartree energ DENC = -2761.61018032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.98706714
PAW double counting = 2773.97363760 -2751.13764111
entropy T*S EENTRO = 0.00241336
eigenvalues EBANDS = -835.80638374
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.30775842 eV
energy without entropy = -47.31017178 energy(sigma->0) = -47.30856287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------