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 2024.09.01 15:39:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 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 = 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 O 08Apr2002 :
energy of atom 3 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 0.913 0.530 0.099- 19 2.33 14 2.38 3 2.41
2 0.873 0.246 0.423- 20 2.35 4 2.35 13 2.36
3 0.123 0.454 0.189- 8 2.31 17 2.34 7 2.40 1 2.41
4 0.127 0.293 0.337- 2 2.35 7 2.35 8 2.37 18 2.38
5 0.830 0.336 0.019- 23 2.32 14 2.34 7 2.35 10 2.36
6 0.965 0.422 0.528- 8 2.33 13 2.36 24 2.40 11 2.44
7 0.088 0.336 0.137- 21 2.32 4 2.35 5 2.35 3 2.40
8 0.185 0.409 0.381- 3 2.31 22 2.32 6 2.33 4 2.37
9 0.793 0.556 0.492- 27 2.39 24 2.44 11 2.47
10 0.773 0.249 0.874- 5 2.36 28 2.37 12 2.41 31 2.45
11 0.003 0.523 0.655- 25 2.37 6 2.44 9 2.47 16 2.48
12 0.030 0.213 0.763- 26 2.38 10 2.41 15 2.50
13 0.902 0.312 0.604- 31 2.34 2 2.36 6 2.36 15 2.41
14 0.869 0.446 0.943- 16 2.34 5 2.34 1 2.38 32 2.40
15 0.154 0.330 0.733- 29 2.33 16 2.40 13 2.41 12 2.50 26 2.53
16 0.111 0.442 0.812- 14 2.34 30 2.36 15 2.40 11 2.48
17 0.400 0.482 0.113- 19 2.32 3 2.34 30 2.35
18 0.401 0.267 0.429- 20 2.32 29 2.34 4 2.38
19 0.680 0.474 0.193- 17 2.32 1 2.33 24 2.34 23 2.55
20 0.650 0.316 0.344- 18 2.32 2 2.35 23 2.36
21 0.335 0.334 0.014- 7 2.32 26 2.38 30 2.40 23 2.40
22 0.437 0.427 0.495- 8 2.32 29 2.37 24 2.40 25 2.50
23 0.585 0.353 0.143- 5 2.32 20 2.36 21 2.40 19 2.55
24 0.716 0.446 0.401- 19 2.34 22 2.40 6 2.40 9 2.44
25 0.309 0.522 0.619- 35 2.10 11 2.37 27 2.49 22 2.50
26 0.288 0.242 0.874- 21 2.38 12 2.38 28 2.40 15 2.53
27 0.612 0.556 0.672- 33 1.59 35 1.97 32 2.36 9 2.39 25 2.49
28 0.535 0.219 0.746- 10 2.37 26 2.40 31 2.59
29 0.409 0.327 0.616- 15 2.33 18 2.34 22 2.37 31 2.40
30 0.385 0.440 0.910- 17 2.35 16 2.36 32 2.37 21 2.40
31 0.671 0.339 0.736- 13 2.34 32 2.40 29 2.40 10 2.45 28 2.59
32 0.641 0.457 0.791- 27 2.36 30 2.37 31 2.40 14 2.40
33 0.652 0.588 0.804- 27 1.59
34 0.569 0.610 0.523- 35 1.14
35 0.444 0.612 0.579- 34 1.14 27 1.97 25 2.10
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.913116370 0.529582320 0.098988430
0.872817160 0.246233630 0.422814840
0.123362930 0.453571770 0.189374410
0.126982060 0.292843410 0.336844630
0.829508800 0.335884580 0.019441300
0.964982820 0.421580350 0.527670700
0.087620620 0.335953720 0.136954730
0.185362880 0.408776580 0.381309370
0.792642190 0.555877440 0.492222930
0.772831140 0.248936670 0.874153330
0.003340310 0.523250980 0.654510660
0.029506190 0.213456810 0.763302060
0.901903240 0.311777020 0.604011870
0.868583170 0.446343080 0.942816940
0.153803060 0.329789490 0.733172510
0.111005950 0.442368160 0.812305620
0.399744210 0.482461620 0.113117380
0.401243690 0.267402490 0.429223030
0.679997090 0.474287990 0.192832380
0.649963830 0.315564870 0.344246360
0.335134730 0.333826560 0.013625190
0.437243320 0.427091670 0.494660900
0.584978140 0.352999430 0.142570790
0.716259600 0.446442220 0.401326950
0.308695670 0.521675080 0.618704060
0.287839490 0.242009650 0.874446530
0.612239090 0.556465210 0.672276870
0.535211260 0.218852150 0.745610380
0.408711740 0.327279350 0.615900890
0.385135280 0.439821270 0.910440990
0.670633890 0.339138380 0.735603510
0.640845860 0.456520310 0.791257920
0.652050860 0.588263490 0.804201110
0.568520060 0.610094400 0.522784310
0.443643750 0.612250000 0.579168250
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.91311637 0.52958232 0.09898843
0.87281716 0.24623363 0.42281484
0.12336293 0.45357177 0.18937441
0.12698206 0.29284341 0.33684463
0.82950880 0.33588458 0.01944130
0.96498282 0.42158035 0.52767070
0.08762062 0.33595372 0.13695473
0.18536288 0.40877658 0.38130937
0.79264219 0.55587744 0.49222293
0.77283114 0.24893667 0.87415333
0.00334031 0.52325098 0.65451066
0.02950619 0.21345681 0.76330206
0.90190324 0.31177702 0.60401187
0.86858317 0.44634308 0.94281694
0.15380306 0.32978949 0.73317251
0.11100595 0.44236816 0.81230562
0.39974421 0.48246162 0.11311738
0.40124369 0.26740249 0.42922303
0.67999709 0.47428799 0.19283238
0.64996383 0.31556487 0.34424636
0.33513473 0.33382656 0.01362519
0.43724332 0.42709167 0.49466090
0.58497814 0.35299943 0.14257079
0.71625960 0.44644222 0.40132695
0.30869567 0.52167508 0.61870406
0.28783949 0.24200965 0.87444653
0.61223909 0.55646521 0.67227687
0.53521126 0.21885215 0.74561038
0.40871174 0.32727935 0.61590089
0.38513528 0.43982127 0.91044099
0.67063389 0.33913838 0.73560351
0.64084586 0.45652031 0.79125792
0.65205086 0.58826349 0.80420111
0.56852006 0.61009440 0.52278431
0.44364375 0.61225000 0.57916825
position of ions in cartesian coordinates (Angst):
6.99730205 10.41323012 1.07276335
6.68848518 4.84171649 4.58215435
0.94534247 8.91862707 2.05229972
0.97307622 5.75820926 3.65047283
6.35660889 6.60453208 0.21069042
7.39475985 8.28957658 5.71850457
0.67144557 6.60589159 1.48421402
1.42045429 8.03781477 4.13234878
6.07409637 10.93027369 5.33434787
5.92228231 4.89486664 9.47342692
0.02559713 10.28873634 7.09310220
0.22610888 4.19722260 8.27210288
6.91137472 6.13050272 6.54583368
6.65603969 8.77648862 10.21755231
1.17860823 6.48468372 7.94558112
0.85064970 8.69832937 8.80316720
3.06327986 9.48669108 1.22588246
3.07477052 5.25796190 4.65160157
5.21088570 9.32597218 2.08977464
4.98073783 6.20498360 3.73068731
2.56817095 6.56406503 0.14765973
3.35063929 8.39794622 5.36076879
4.48274598 6.94106309 1.54507672
5.48876894 8.77843802 4.34928450
2.36556579 10.25774927 6.70505676
2.20574280 4.75865995 9.47660440
4.69164937 10.94183107 7.28563923
4.10137741 4.30331171 8.08037355
3.13199893 6.43532659 6.67467808
2.95133016 8.64824961 9.86668572
5.13913456 6.66851188 7.97192649
4.91086591 8.97660451 8.57506781
4.99673095 11.56708383 8.71533652
4.35662607 11.99634720 5.66554949
3.39968642 12.03873298 6.27659691
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 655267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 4138 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6026575E+03 (-0.3897180E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12288.47849954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32149167
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02064138
eigenvalues EBANDS = -181.20527614
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 602.65749327 eV
energy without entropy = 602.67813466 energy(sigma->0) = 602.66437374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.6918018E+03 (-0.6572932E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12288.47849954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32149167
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00877822
eigenvalues EBANDS = -873.03652862
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14433960 eV
energy without entropy = -89.15311783 energy(sigma->0) = -89.14726568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7327377E+02 (-0.7129277E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12288.47849954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32149167
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00361131
eigenvalues EBANDS = -946.30513016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.41810805 eV
energy without entropy = -162.42171936 energy(sigma->0) = -162.41931182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.3179500E+01 (-0.3150211E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12288.47849954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32149167
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00470190
eigenvalues EBANDS = -949.48572076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.59760806 eV
energy without entropy = -165.60230996 energy(sigma->0) = -165.59917536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1250329E+00 (-0.1249681E+00)
number of electron 135.9999967 magnetization 30.4968365
augmentation part -7.0001245 magnetization 25.8363909
Broyden mixing:
rms(total) = 0.24609E+01 rms(broyden)= 0.24607E+01
rms(prec ) = 0.25607E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12288.47849954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32149167
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00474459
eigenvalues EBANDS = -949.61079632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.72264093 eV
energy without entropy = -165.72738552 energy(sigma->0) = -165.72422246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2149257E+02 (-0.6001005E+01)
number of electron 135.9999968 magnetization 25.8189018
augmentation part -7.0862415 magnetization 21.2487644
Broyden mixing:
rms(total) = 0.15564E+01 rms(broyden)= 0.15562E+01
rms(prec ) = 0.16135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12370.43269416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.61093843
PAW double counting = 6052.65725130 -5492.97866874
entropy T*S EENTRO = -0.01745332
eigenvalues EBANDS = -862.16068427
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.23006612 eV
energy without entropy = -144.21261280 energy(sigma->0) = -144.22424835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2330490E+01 (-0.1287000E+01)
number of electron 135.9999969 magnetization 21.0272257
augmentation part -7.1245791 magnetization 16.1069170
Broyden mixing:
rms(total) = 0.10212E+01 rms(broyden)= 0.10211E+01
rms(prec ) = 0.10544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.5874 0.7143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12424.11972212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.84967131
PAW double counting = 9125.85306890 -8567.10129680
entropy T*S EENTRO = -0.01103745
eigenvalues EBANDS = -808.98403922
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.89957653 eV
energy without entropy = -141.88853908 energy(sigma->0) = -141.89589738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1772687E+01 (-0.3444008E+00)
number of electron 135.9999969 magnetization 17.0340013
augmentation part -7.0415770 magnetization 12.6105455
Broyden mixing:
rms(total) = 0.67574E+00 rms(broyden)= 0.67570E+00
rms(prec ) = 0.69029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
2.3164 0.9315 0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12465.94116096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.67358120
PAW double counting = 11615.79528476 -11057.59391978
entropy T*S EENTRO = -0.01591797
eigenvalues EBANDS = -768.55608944
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.67226309 eV
energy without entropy = -143.65634512 energy(sigma->0) = -143.66695710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3550960E+01 (-0.1530213E+00)
number of electron 135.9999968 magnetization 13.5407336
augmentation part -6.9960767 magnetization 9.6966283
Broyden mixing:
rms(total) = 0.50859E+00 rms(broyden)= 0.50858E+00
rms(prec ) = 0.51507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
2.5559 0.9077 0.9077 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12493.34095976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.63465511
PAW double counting = 12857.87884081 -12299.89947599
entropy T*S EENTRO = -0.01328618
eigenvalues EBANDS = -743.52680795
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.22322268 eV
energy without entropy = -147.20993650 energy(sigma->0) = -147.21879395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5112181E+01 (-0.1945987E+00)
number of electron 135.9999969 magnetization 8.6326287
augmentation part -7.0029197 magnetization 5.4967770
Broyden mixing:
rms(total) = 0.40228E+00 rms(broyden)= 0.40225E+00
rms(prec ) = 0.40722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
3.2548 1.7047 0.8861 0.7565 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12511.14780513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.00090375
PAW double counting = 13148.07528462 -12590.06813255
entropy T*S EENTRO = 0.00416879
eigenvalues EBANDS = -728.51113755
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.33540407 eV
energy without entropy = -152.33957287 energy(sigma->0) = -152.33679367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.8087558E+01 (-0.4984413E+00)
number of electron 135.9999969 magnetization 4.9461098
augmentation part -6.9998007 magnetization 2.5998908
Broyden mixing:
rms(total) = 0.26818E+00 rms(broyden)= 0.26816E+00
rms(prec ) = 0.27774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
4.2106 2.1847 0.8784 0.8784 0.6104 0.7216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12522.52690833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.71284744
PAW double counting = 13065.06686975 -12506.83820547
entropy T*S EENTRO = 0.01639920
eigenvalues EBANDS = -720.74139080
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.42296158 eV
energy without entropy = -160.43936078 energy(sigma->0) = -160.42842798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6438876E+01 (-0.5568124E+00)
number of electron 135.9999969 magnetization 3.3575152
augmentation part -6.9665528 magnetization 1.7187469
Broyden mixing:
rms(total) = 0.15234E+00 rms(broyden)= 0.15229E+00
rms(prec ) = 0.16682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7342
5.6204 2.4950 0.9356 0.9356 0.8809 0.6004 0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12518.92798361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.07603464
PAW double counting = 12572.05666718 -12013.54343610
entropy T*S EENTRO = 0.00002669
eigenvalues EBANDS = -726.68419820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.86183718 eV
energy without entropy = -166.86186388 energy(sigma->0) = -166.86184608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2033877E+01 (-0.1604709E+00)
number of electron 135.9999969 magnetization 2.4711344
augmentation part -6.9498967 magnetization 1.1546877
Broyden mixing:
rms(total) = 0.11017E+00 rms(broyden)= 0.11016E+00
rms(prec ) = 0.12727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7695
6.3784 2.5044 1.2628 0.9547 0.9547 0.8648 0.6180 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12514.26486555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.47312757
PAW double counting = 12382.67098669 -11824.07858876
entropy T*S EENTRO = -0.00333621
eigenvalues EBANDS = -732.05990475
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.89571468 eV
energy without entropy = -168.89237846 energy(sigma->0) = -168.89460260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8865638E+00 (-0.6298164E-01)
number of electron 135.9999969 magnetization 1.6424735
augmentation part -6.9632778 magnetization 0.5670059
Broyden mixing:
rms(total) = 0.65408E-01 rms(broyden)= 0.65394E-01
rms(prec ) = 0.79539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8527
7.2342 2.5978 2.0199 0.9240 0.9240 0.9545 0.7901 0.6149 0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12505.41051318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.24071863
PAW double counting = 12341.97650639 -11783.39224489
entropy T*S EENTRO = -0.00448713
eigenvalues EBANDS = -741.02394256
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.78227852 eV
energy without entropy = -169.77779139 energy(sigma->0) = -169.78078281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5339018E+00 (-0.2763079E-01)
number of electron 135.9999969 magnetization 1.2327172
augmentation part -6.9798809 magnetization 0.4166288
Broyden mixing:
rms(total) = 0.49266E-01 rms(broyden)= 0.49248E-01
rms(prec ) = 0.57372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8138
7.5659 2.6542 2.2724 0.8921 0.8921 0.9668 0.9668 0.6781 0.6368 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12493.95733506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98551185
PAW double counting = 12287.52947281 -11728.94283754
entropy T*S EENTRO = -0.00603568
eigenvalues EBANDS = -752.26705444
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.31618027 eV
energy without entropy = -170.31014459 energy(sigma->0) = -170.31416838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2577360E+00 (-0.4982222E-02)
number of electron 135.9999969 magnetization 0.9400876
augmentation part -6.9781336 magnetization 0.2498763
Broyden mixing:
rms(total) = 0.27935E-01 rms(broyden)= 0.27924E-01
rms(prec ) = 0.35008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8245
7.8539 2.9094 2.3361 1.1686 1.1686 0.9435 0.9435 0.8071 0.6994 0.6065
0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12489.07256846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.35149656
PAW double counting = 12270.30671340 -11711.72711207
entropy T*S EENTRO = -0.00757684
eigenvalues EBANDS = -757.03499726
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.57391629 eV
energy without entropy = -170.56633945 energy(sigma->0) = -170.57139068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1431520E+00 (-0.2268873E-02)
number of electron 135.9999968 magnetization 0.7253384
augmentation part -6.9757761 magnetization 0.1534601
Broyden mixing:
rms(total) = 0.20138E-01 rms(broyden)= 0.20123E-01
rms(prec ) = 0.25090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8044
8.0705 2.7117 2.7117 1.3701 1.3701 0.9278 0.9278 0.8337 0.8337 0.5979
0.6489 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12483.96622988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.61126293
PAW double counting = 12229.92438457 -11671.36090112
entropy T*S EENTRO = -0.00779954
eigenvalues EBANDS = -762.00838086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.71706827 eV
energy without entropy = -170.70926873 energy(sigma->0) = -170.71446842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.8795095E-01 (-0.6103412E-03)
number of electron 135.9999969 magnetization 0.5818043
augmentation part -6.9767302 magnetization 0.0789195
Broyden mixing:
rms(total) = 0.12462E-01 rms(broyden)= 0.12456E-01
rms(prec ) = 0.16042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8283
8.2963 3.0262 3.0262 1.7528 1.2725 0.9455 0.9455 1.0771 0.8071 0.7207
0.6029 0.6474 0.6474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12480.93640854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.74004193
PAW double counting = 12235.03465833 -11676.48855691
entropy T*S EENTRO = -0.00877307
eigenvalues EBANDS = -764.97901859
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.80501921 eV
energy without entropy = -170.79624615 energy(sigma->0) = -170.80209486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.7139749E-01 (-0.5476574E-03)
number of electron 135.9999969 magnetization 0.5195798
augmentation part -6.9791864 magnetization 0.0651384
Broyden mixing:
rms(total) = 0.73282E-02 rms(broyden)= 0.73203E-02
rms(prec ) = 0.95829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8130
8.4552 3.2216 3.2216 1.9212 1.2187 1.2187 0.9443 0.9443 0.8410 0.8410
0.6687 0.6687 0.6087 0.6087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12478.33381197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.84687208
PAW double counting = 12242.58870906 -11684.05405003
entropy T*S EENTRO = -0.00978846
eigenvalues EBANDS = -767.53372471
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.87641670 eV
energy without entropy = -170.86662824 energy(sigma->0) = -170.87315388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3321060E-01 (-0.1783803E-03)
number of electron 135.9999969 magnetization 0.4384876
augmentation part -6.9799018 magnetization 0.0145427
Broyden mixing:
rms(total) = 0.53700E-02 rms(broyden)= 0.53674E-02
rms(prec ) = 0.69881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
8.5654 3.4505 3.2236 2.0746 1.2581 1.2581 1.2596 0.9522 0.9522 0.8523
0.8523 0.6609 0.6609 0.6056 0.6056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12476.83395488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.90535839
PAW double counting = 12242.10736386 -11683.57307910
entropy T*S EENTRO = -0.01027049
eigenvalues EBANDS = -769.00744980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.90962730 eV
energy without entropy = -170.89935682 energy(sigma->0) = -170.90620381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2737739E-01 (-0.2125274E-03)
number of electron 135.9999969 magnetization 0.3812845
augmentation part -6.9797737 magnetization -0.0051411
Broyden mixing:
rms(total) = 0.32413E-02 rms(broyden)= 0.32384E-02
rms(prec ) = 0.42185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8664
8.7794 4.3259 3.1831 2.3752 1.9163 1.1932 1.1932 0.9533 0.9533 0.8796
0.8796 0.6942 0.6942 0.5992 0.6213 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12475.20892063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.95653628
PAW double counting = 12239.73492411 -11681.19842645
entropy T*S EENTRO = -0.01083794
eigenvalues EBANDS = -770.61032898
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.93700469 eV
energy without entropy = -170.92616675 energy(sigma->0) = -170.93339204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1322584E-01 (-0.1259185E-03)
number of electron 135.9999968 magnetization 0.3598359
augmentation part -6.9798230 magnetization -0.0002363
Broyden mixing:
rms(total) = 0.21248E-02 rms(broyden)= 0.21227E-02
rms(prec ) = 0.27035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8998
9.0868 5.3509 2.9864 2.6388 2.0464 1.2104 1.2104 0.9562 0.9562 0.8976
0.8976 0.7945 0.7945 0.6354 0.6354 0.6065 0.5930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12474.22970008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.97703437
PAW double counting = 12242.20070396 -11683.66408954
entropy T*S EENTRO = -0.01117073
eigenvalues EBANDS = -771.58206126
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95023053 eV
energy without entropy = -170.93905980 energy(sigma->0) = -170.94650695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.3171399E-02 (-0.3236558E-04)
number of electron 135.9999968 magnetization 0.3347461
augmentation part -6.9801415 magnetization -0.0125867
Broyden mixing:
rms(total) = 0.16139E-02 rms(broyden)= 0.16127E-02
rms(prec ) = 0.20884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9097
9.3179 5.7609 2.8682 2.8682 2.1680 1.3131 1.3131 0.9525 0.9525 1.0154
0.8993 0.8993 0.8640 0.6629 0.6629 0.6460 0.6049 0.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12473.82967220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.98270553
PAW double counting = 12243.09686357 -11684.56087500
entropy T*S EENTRO = -0.01142909
eigenvalues EBANDS = -771.97870517
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95340193 eV
energy without entropy = -170.94197284 energy(sigma->0) = -170.94959224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1642800E-02 (-0.2872234E-04)
number of electron 135.9999968 magnetization 0.3138306
augmentation part -6.9803019 magnetization -0.0169595
Broyden mixing:
rms(total) = 0.13331E-02 rms(broyden)= 0.13324E-02
rms(prec ) = 0.16606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9277
9.6528 6.1732 3.0460 3.0460 2.2897 1.3750 1.3750 0.9544 0.9544 1.1304
0.9347 0.9347 0.8206 0.7929 0.6560 0.6135 0.6135 0.6320 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12473.45997724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.98718740
PAW double counting = 12242.22556226 -11683.68934538
entropy T*S EENTRO = -0.01165011
eigenvalues EBANDS = -772.34556833
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95504473 eV
energy without entropy = -170.94339462 energy(sigma->0) = -170.95116136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5752252E-03 (-0.1813330E-04)
number of electron 135.9999968 magnetization 0.3017225
augmentation part -6.9802314 magnetization -0.0155174
Broyden mixing:
rms(total) = 0.91165E-03 rms(broyden)= 0.91105E-03
rms(prec ) = 0.11331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9799
10.1724 6.6395 3.3164 3.3164 2.4290 1.8329 1.1955 1.1955 0.9570 0.9570
0.9625 0.9625 0.8390 0.8390 0.8595 0.6475 0.6475 0.6058 0.6058 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12473.22862848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.98847389
PAW double counting = 12241.42485747 -11682.88835810
entropy T*S EENTRO = -0.01187359
eigenvalues EBANDS = -772.57626487
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95561996 eV
energy without entropy = -170.94374637 energy(sigma->0) = -170.95166209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1478806E-03 (-0.8367948E-05)
number of electron 135.9999968 magnetization 0.2888854
augmentation part -6.9801112 magnetization -0.0187455
Broyden mixing:
rms(total) = 0.76866E-03 rms(broyden)= 0.76814E-03
rms(prec ) = 0.91345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0119
10.7386 6.9926 3.6568 3.2707 2.5063 1.9286 1.3394 1.3394 0.9567 0.9567
1.0752 0.9606 0.9606 0.8597 0.8597 0.6981 0.6769 0.6341 0.6341 0.6029
0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12473.09924727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.98887165
PAW double counting = 12240.82115087 -11682.28451364
entropy T*S EENTRO = -0.01198625
eigenvalues EBANDS = -772.70542137
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95576784 eV
energy without entropy = -170.94378159 energy(sigma->0) = -170.95177242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9138279E-04 (-0.1010924E-04)
number of electron 135.9999968 magnetization 0.2783760
augmentation part -6.9801013 magnetization -0.0173337
Broyden mixing:
rms(total) = 0.63720E-03 rms(broyden)= 0.63666E-03
rms(prec ) = 0.71004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1067
11.7043 7.3908 4.7152 2.9778 2.9778 1.9361 1.9361 0.9577 0.9577 1.1608
1.1608 1.0718 1.0718 0.8217 0.8217 0.7882 0.7602 0.6570 0.6570 0.6081
0.6081 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12472.94876106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.99005366
PAW double counting = 12240.64014050 -11682.10362700
entropy T*S EENTRO = -0.01221552
eigenvalues EBANDS = -772.85446397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95585922 eV
energy without entropy = -170.94364370 energy(sigma->0) = -170.95178738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5645546E-04 (-0.6753319E-05)
number of electron 135.9999968 magnetization 0.2707115
augmentation part -6.9801341 magnetization -0.0154880
Broyden mixing:
rms(total) = 0.46973E-03 rms(broyden)= 0.46929E-03
rms(prec ) = 0.50318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1736
13.1313 7.8240 5.2605 3.0782 3.0782 2.1528 1.8988 1.2162 1.2162 0.9575
0.9575 1.0573 1.0573 0.8399 0.8399 0.8198 0.8198 0.6542 0.6542 0.6478
0.6016 0.6016 0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12472.88585326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.98979713
PAW double counting = 12240.99341595 -11682.45695640
entropy T*S EENTRO = -0.01233472
eigenvalues EBANDS = -772.91751161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95591568 eV
energy without entropy = -170.94358095 energy(sigma->0) = -170.95180410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3141220E-04 (-0.3542903E-05)
number of electron 135.9999968 magnetization 0.2638487
augmentation part -6.9801784 magnetization -0.0151041
Broyden mixing:
rms(total) = 0.36883E-03 rms(broyden)= 0.36847E-03
rms(prec ) = 0.38494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2205
14.3479 8.0729 5.5923 3.1384 3.1384 2.0747 2.0747 1.3895 1.3895 0.9575
0.9575 1.1015 1.1015 1.0095 0.7587 0.7587 0.7960 0.7960 0.7566 0.6364
0.6364 0.6108 0.5985 0.5985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12472.82892742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.99049160
PAW double counting = 12241.06120025 -11682.52480289
entropy T*S EENTRO = -0.01247991
eigenvalues EBANDS = -772.97356701
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95594709 eV
energy without entropy = -170.94346718 energy(sigma->0) = -170.95178712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6994614E-04 (-0.3394834E-05)
number of electron 135.9999968 magnetization 0.2589614
augmentation part -6.9802062 magnetization -0.0130212
Broyden mixing:
rms(total) = 0.29321E-03 rms(broyden)= 0.29279E-03
rms(prec ) = 0.31003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2948
16.3275 8.3519 5.8449 3.2315 3.2315 2.3462 2.0746 1.4853 1.4853 0.9576
0.9576 1.1338 1.1338 1.1239 0.8221 0.8221 0.8247 0.7528 0.7528 0.6674
0.6393 0.6393 0.6007 0.6007 0.5638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12472.80558699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.99083512
PAW double counting = 12241.16040062 -11682.62400798
entropy T*S EENTRO = -0.01255941
eigenvalues EBANDS = -772.99654964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95601703 eV
energy without entropy = -170.94345762 energy(sigma->0) = -170.95183056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.5904451E-04 (-0.2003632E-05)
number of electron 135.9999968 magnetization 0.2554924
augmentation part -6.9802083 magnetization -0.0111912
Broyden mixing:
rms(total) = 0.21628E-03 rms(broyden)= 0.21593E-03
rms(prec ) = 0.23758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3136
17.1877 8.4709 6.0976 3.4814 3.2595 2.5092 2.2041 1.5225 1.2969 1.2969
1.1759 1.1759 0.9573 0.9573 0.8624 0.8624 0.8819 0.7382 0.7382 0.7611
0.6565 0.6565 0.6138 0.6138 0.5949 0.5821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.22533379
-Hartree energ DENC = -12472.78980208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.99134920
PAW double counting = 12241.10414425 -11682.56775023
entropy T*S EENTRO = -0.01264673
eigenvalues EBANDS = -773.01179357
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95607608 eV
energy without entropy = -170.94342935 energy(sigma->0) = -170.95186050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------