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 15:39:24
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 0.934 0.530 0.109- 19 2.30 14 2.40 3 2.43
2 0.846 0.236 0.428- 4 2.34 13 2.38 20 2.43
3 0.139 0.450 0.198- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.091 0.284 0.334- 18 2.30 2 2.34 7 2.35 8 2.66
5 0.817 0.336 0.027- 23 2.34 14 2.34 7 2.36 10 2.38
6 0.955 0.424 0.519- 8 2.33 13 2.37 24 2.39 11 2.40
7 0.081 0.336 0.138- 21 2.35 4 2.35 5 2.36 3 2.38
8 0.197 0.409 0.393- 3 2.31 6 2.33 22 2.37 18 2.57 4 2.66
9 0.827 0.551 0.526- 27 2.35 11 2.36
10 0.771 0.246 0.883- 5 2.38 28 2.38 12 2.40 31 2.45
11 0.061 0.513 0.651- 16 2.36 9 2.36 6 2.40 25 2.42
12 0.011 0.208 0.760- 26 2.35 10 2.40 15 2.52
13 0.900 0.313 0.592- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.447 0.955- 16 2.33 5 2.34 32 2.36 1 2.40
15 0.136 0.326 0.736- 29 2.34 16 2.38 13 2.40 12 2.52 26 2.52
16 0.098 0.438 0.818- 14 2.33 30 2.34 11 2.36 15 2.38
17 0.425 0.462 0.121- 19 2.31 30 2.33 3 2.35 23 2.46
18 0.362 0.296 0.421- 4 2.30 29 2.33 20 2.35 8 2.57
19 0.692 0.487 0.208- 1 2.30 17 2.31 24 2.34
20 0.641 0.316 0.339- 23 2.34 18 2.35 24 2.39 2 2.43
21 0.323 0.318 0.009- 26 2.34 7 2.35 23 2.37 30 2.38
22 0.435 0.440 0.520- 8 2.37 24 2.38 27 2.44 29 2.45 25 2.54
23 0.558 0.349 0.139- 20 2.34 5 2.34 21 2.37 17 2.46
24 0.693 0.431 0.399- 19 2.34 22 2.38 20 2.39 6 2.39
25 0.316 0.560 0.549- 35 1.75 11 2.42 27 2.53 22 2.54
26 0.274 0.233 0.862- 21 2.34 12 2.35 28 2.41 15 2.52
27 0.593 0.519 0.654- 35 1.69 9 2.35 32 2.36 22 2.44 25 2.53
28 0.540 0.212 0.750- 10 2.38 26 2.41 31 2.52
29 0.397 0.331 0.625- 18 2.33 15 2.34 31 2.38 22 2.45
30 0.367 0.427 0.919- 32 2.33 17 2.33 16 2.34 21 2.38
31 0.671 0.329 0.729- 13 2.32 32 2.37 29 2.38 10 2.45 28 2.52
32 0.630 0.439 0.814- 30 2.33 14 2.36 27 2.36 31 2.37
33 0.704 0.687 0.492-
34 0.667 0.647 0.694-
35 0.439 0.579 0.681- 27 1.69 25 1.75
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)
0.933576160 0.530253270 0.109050840
0.846103750 0.235686310 0.427541090
0.138676680 0.449836850 0.197691420
0.091000470 0.284319300 0.333901220
0.817263390 0.336184520 0.026697260
0.954686080 0.424483090 0.518794440
0.081296170 0.335758540 0.138013880
0.197204640 0.408710710 0.392609660
0.827335100 0.551194350 0.526477610
0.770986880 0.246234760 0.883197200
0.060795900 0.513279540 0.651214610
0.011459370 0.208436170 0.759500750
0.899851970 0.312934350 0.592036500
0.863830200 0.447218600 0.955011650
0.136004190 0.326144030 0.736124470
0.097700530 0.437560800 0.818282680
0.424649540 0.461632360 0.121092120
0.362320990 0.295971720 0.421078700
0.692084050 0.486806910 0.207808790
0.641437050 0.316160600 0.338862380
0.322998180 0.317640740 0.009352050
0.434793830 0.440354990 0.519925160
0.558441040 0.348596190 0.139430050
0.693252660 0.431212250 0.398775970
0.315884510 0.559580110 0.549234550
0.273907840 0.232526090 0.862172700
0.592627410 0.518999170 0.653815910
0.539766140 0.211659070 0.750079540
0.397355560 0.330843390 0.625340260
0.366849190 0.426964650 0.919383170
0.670844750 0.328834590 0.728889210
0.629855910 0.438886810 0.814205850
0.704264680 0.687293750 0.491725150
0.667444120 0.647491530 0.693965230
0.438911490 0.578981910 0.680610130
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)
0.93357616 0.53025327 0.10905084
0.84610375 0.23568631 0.42754109
0.13867668 0.44983685 0.19769142
0.09100047 0.28431930 0.33390122
0.81726339 0.33618452 0.02669726
0.95468608 0.42448309 0.51879444
0.08129617 0.33575854 0.13801388
0.19720464 0.40871071 0.39260966
0.82733510 0.55119435 0.52647761
0.77098688 0.24623476 0.88319720
0.06079590 0.51327954 0.65121461
0.01145937 0.20843617 0.75950075
0.89985197 0.31293435 0.59203650
0.86383020 0.44721860 0.95501165
0.13600419 0.32614403 0.73612447
0.09770053 0.43756080 0.81828268
0.42464954 0.46163236 0.12109212
0.36232099 0.29597172 0.42107870
0.69208405 0.48680691 0.20780879
0.64143705 0.31616060 0.33886238
0.32299818 0.31764074 0.00935205
0.43479383 0.44035499 0.51992516
0.55844104 0.34859619 0.13943005
0.69325266 0.43121225 0.39877597
0.31588451 0.55958011 0.54923455
0.27390784 0.23252609 0.86217270
0.59262741 0.51899917 0.65381591
0.53976614 0.21165907 0.75007954
0.39735556 0.33084339 0.62534026
0.36684919 0.42696465 0.91938317
0.67084475 0.32883459 0.72888921
0.62985591 0.43888681 0.81420585
0.70426468 0.68729375 0.49172515
0.66744412 0.64749153 0.69396523
0.43891149 0.57898191 0.68061013
position of ions in cartesian coordinates (Angst):
7.15408747 10.42642307 1.18181231
6.48377765 4.63432348 4.63337395
1.06269327 8.84518697 2.14243332
0.69734570 5.59059883 3.61857434
6.26277108 6.61042984 0.28932515
7.31585490 8.34665345 5.62231023
0.62298068 6.60205375 1.49569230
1.51119888 8.03651956 4.25481296
6.33995160 10.83818962 5.70557474
5.90814956 4.84173871 9.57143769
0.46588506 10.09266692 7.05738204
0.08781430 4.09850125 8.23090710
6.89565563 6.15325942 6.41605348
6.61961721 8.79370405 10.34970955
1.04221371 6.41300268 7.97757227
0.74868893 8.60380177 8.86794216
3.25413189 9.07712326 1.31230679
2.77650198 5.81972153 4.56333935
5.30350928 9.57213295 2.25207789
4.91539626 6.21669749 3.67233972
2.47516735 6.24580163 0.10135060
3.33186860 8.65874420 5.63456414
4.27938953 6.85448174 1.51103970
5.31246446 8.47896959 4.32163887
2.42065459 11.00307966 5.95219762
2.09898317 4.57218376 9.34358971
4.54136311 10.20513258 7.08557301
4.13628191 4.16187346 8.12880700
3.04497539 6.50540666 6.77697499
2.81120203 8.39544861 9.96359445
5.14075040 6.46590743 7.89916188
4.82664882 8.62987523 8.82376049
5.39685067 13.51432574 5.32895330
5.11469104 12.73169070 7.52068163
3.36342264 11.38457919 7.37594894
--------------------------------------------------------------------------------------------------------
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 655277. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3175. 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 1362
Maximum index for augmentation-charges 4132 (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) : 0.6061189E+03 (-0.3895939E+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 = 9082.73391128
-Hartree energ DENC = -12370.42237873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.62258630
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01574606
eigenvalues EBANDS = -183.04389488
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 606.11886564 eV
energy without entropy = 606.10311958 energy(sigma->0) = 606.11361695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.6943730E+03 (-0.6592672E+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 = 9082.73391128
-Hartree energ DENC = -12370.42237873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.62258630
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02325167
eigenvalues EBANDS = -877.37790974
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25414696 eV
energy without entropy = -88.23089528 energy(sigma->0) = -88.24639640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7526645E+02 (-0.7340116E+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 = 9082.73391128
-Hartree energ DENC = -12370.42237873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.62258630
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02793980
eigenvalues EBANDS = -952.63966992
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.52059527 eV
energy without entropy = -163.49265547 energy(sigma->0) = -163.51128200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.3117942E+01 (-0.3094057E+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 = 9082.73391128
-Hartree energ DENC = -12370.42237873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.62258630
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02991166
eigenvalues EBANDS = -955.75564040
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.63853761 eV
energy without entropy = -166.60862595 energy(sigma->0) = -166.62856705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1554563E+00 (-0.1553590E+00)
number of electron 135.9999970 magnetization 30.4148965
augmentation part -6.9522737 magnetization 26.3987494
Broyden mixing:
rms(total) = 0.24956E+01 rms(broyden)= 0.24954E+01
rms(prec ) = 0.25995E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12370.42237873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.62258630
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02999807
eigenvalues EBANDS = -955.91101031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.79399393 eV
energy without entropy = -166.76399586 energy(sigma->0) = -166.78399457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2389271E+02 (-0.5564990E+01)
number of electron 135.9999975 magnetization 24.9650909
augmentation part -7.0109738 magnetization 20.9734795
Broyden mixing:
rms(total) = 0.15782E+01 rms(broyden)= 0.15781E+01
rms(prec ) = 0.16344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12458.45497063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.22700683
PAW double counting = 6174.46813063 -5614.84001498
entropy T*S EENTRO = -0.02989316
eigenvalues EBANDS = -859.63923023
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90128622 eV
energy without entropy = -142.87139306 energy(sigma->0) = -142.89132184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4907459E+01 (-0.1797256E+01)
number of electron 135.9999979 magnetization 21.2351109
augmentation part -7.1296036 magnetization 17.2272584
Broyden mixing:
rms(total) = 0.10693E+01 rms(broyden)= 0.10692E+01
rms(prec ) = 0.11022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
1.5919 0.6994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12531.01014197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.27944069
PAW double counting = 9920.43737132 -9362.10565494
entropy T*S EENTRO = -0.02487788
eigenvalues EBANDS = -787.83278168
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.99382686 eV
energy without entropy = -137.96894898 energy(sigma->0) = -137.98553423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.8961373E+00 (-0.2147082E+00)
number of electron 135.9999977 magnetization 16.3047851
augmentation part -7.0716096 magnetization 12.6515918
Broyden mixing:
rms(total) = 0.72112E+00 rms(broyden)= 0.72111E+00
rms(prec ) = 0.73277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
2.2377 1.0310 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12557.94837290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.38734880
PAW double counting = 11810.08863792 -11252.09922401
entropy T*S EENTRO = -0.02465831
eigenvalues EBANDS = -761.34069705
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.88996418 eV
energy without entropy = -138.86530587 energy(sigma->0) = -138.88174475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4801473E+01 (-0.3829341E+00)
number of electron 135.9999974 magnetization 14.2504455
augmentation part -6.9391452 magnetization 11.4042496
Broyden mixing:
rms(total) = 0.57183E+00 rms(broyden)= 0.57174E+00
rms(prec ) = 0.58543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.5086 0.9716 0.6759 0.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12586.84985403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.95201135
PAW double counting = 13232.17014819 -12674.28173707
entropy T*S EENTRO = -0.01221823
eigenvalues EBANDS = -735.58746369
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.69143722 eV
energy without entropy = -143.67921899 energy(sigma->0) = -143.68736448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.3231585E+01 (-0.7881806E-01)
number of electron 135.9999975 magnetization 8.6422494
augmentation part -6.9342871 magnetization 6.0885758
Broyden mixing:
rms(total) = 0.45874E+00 rms(broyden)= 0.45873E+00
rms(prec ) = 0.46468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.9205 1.1875 1.1875 0.7957 0.5991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12601.82439270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.33245008
PAW double counting = 13577.63383816 -13019.93187883
entropy T*S EENTRO = -0.00337169
eigenvalues EBANDS = -722.28646594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.92302210 eV
energy without entropy = -146.91965040 energy(sigma->0) = -146.92189820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1013428E+02 (-0.8530371E+00)
number of electron 135.9999978 magnetization 5.2469251
augmentation part -6.9732544 magnetization 3.2430037
Broyden mixing:
rms(total) = 0.36631E+00 rms(broyden)= 0.36619E+00
rms(prec ) = 0.38722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
4.1193 1.9946 0.8069 0.8069 0.8021 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12626.04046671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.50738495
PAW double counting = 13855.01188716 -13297.15488162
entropy T*S EENTRO = 0.00934715
eigenvalues EBANDS = -703.19750699
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.05730700 eV
energy without entropy = -157.06665415 energy(sigma->0) = -157.06042272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6242602E+01 (-0.5172423E+00)
number of electron 135.9999978 magnetization 3.8977539
augmentation part -6.9680700 magnetization 1.9717351
Broyden mixing:
rms(total) = 0.26528E+00 rms(broyden)= 0.26525E+00
rms(prec ) = 0.28752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6158
5.0025 2.4171 0.9013 0.9013 0.8158 0.6154 0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12623.98086716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.65799262
PAW double counting = 13453.26871896 -12895.16298202
entropy T*S EENTRO = 0.02728819
eigenvalues EBANDS = -707.61577342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.29990910 eV
energy without entropy = -163.32719729 energy(sigma->0) = -163.30900516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3588173E+01 (-0.3714380E+00)
number of electron 135.9999977 magnetization 3.5390852
augmentation part -6.9236895 magnetization 1.5202720
Broyden mixing:
rms(total) = 0.11366E+00 rms(broyden)= 0.11353E+00
rms(prec ) = 0.13276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6319
5.5107 2.5889 0.9590 0.9590 0.9014 0.9014 0.6174 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12611.83357091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.51804470
PAW double counting = 12955.50225653 -12397.15808660
entropy T*S EENTRO = 0.02860275
eigenvalues EBANDS = -720.73093819
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.88808214 eV
energy without entropy = -166.91668489 energy(sigma->0) = -166.89761639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1109173E+01 (-0.9248885E-01)
number of electron 135.9999976 magnetization 3.0766730
augmentation part -6.9034642 magnetization 1.0526938
Broyden mixing:
rms(total) = 0.90166E-01 rms(broyden)= 0.90122E-01
rms(prec ) = 0.10777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
5.9619 2.7580 1.4919 0.9088 0.9088 0.7969 0.7969 0.6256 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12601.72867293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.50191718
PAW double counting = 12790.74378364 -12232.37534384
entropy T*S EENTRO = 0.02875796
eigenvalues EBANDS = -730.98556161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.99725499 eV
energy without entropy = -168.02601295 energy(sigma->0) = -168.00684097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5897947E+00 (-0.4063131E-01)
number of electron 135.9999976 magnetization 2.5041621
augmentation part -6.9095040 magnetization 0.4937363
Broyden mixing:
rms(total) = 0.62181E-01 rms(broyden)= 0.62175E-01
rms(prec ) = 0.74971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6897
6.4188 2.7301 2.0832 0.9632 0.9632 0.9138 0.9138 0.6562 0.6274 0.6274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12590.79172688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.18785613
PAW double counting = 12752.82758991 -12194.44509564
entropy T*S EENTRO = 0.02872591
eigenvalues EBANDS = -741.84038579
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.58704964 eV
energy without entropy = -168.61577555 energy(sigma->0) = -168.59662494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4328355E+00 (-0.2607530E-01)
number of electron 135.9999976 magnetization 2.3699119
augmentation part -6.9227495 magnetization 0.3861311
Broyden mixing:
rms(total) = 0.30251E-01 rms(broyden)= 0.30232E-01
rms(prec ) = 0.40183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
6.5155 2.7088 2.5120 0.9689 0.9689 0.9459 0.8991 0.8991 0.6084 0.6349
0.6349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12582.13531737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68206211
PAW double counting = 12807.49305952 -12249.13282449
entropy T*S EENTRO = 0.02898647
eigenvalues EBANDS = -750.41342616
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.01988516 eV
energy without entropy = -169.04887163 energy(sigma->0) = -169.02954732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1438988E+00 (-0.7527833E-02)
number of electron 135.9999977 magnetization 2.2440268
augmentation part -6.9335444 magnetization 0.2650322
Broyden mixing:
rms(total) = 0.35592E-01 rms(broyden)= 0.35575E-01
rms(prec ) = 0.42591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6785
6.5427 3.2649 2.4839 1.3755 0.9711 0.9711 0.9319 0.9319 0.7712 0.6102
0.6439 0.6439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12576.83585870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90379426
PAW double counting = 12810.06368323 -12251.72610791
entropy T*S EENTRO = 0.02985507
eigenvalues EBANDS = -755.61326032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.16378393 eV
energy without entropy = -169.19363900 energy(sigma->0) = -169.17373562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1249333E+00 (-0.5625325E-02)
number of electron 135.9999977 magnetization 2.1761673
augmentation part -6.9346242 magnetization 0.1956131
Broyden mixing:
rms(total) = 0.23971E-01 rms(broyden)= 0.23969E-01
rms(prec ) = 0.28881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
6.5745 3.5100 2.2268 2.1164 0.9870 0.9870 1.0050 0.8588 0.8588 0.6467
0.6467 0.6014 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12570.25733547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.15970697
PAW double counting = 12761.42833308 -12203.09914059
entropy T*S EENTRO = 0.03166135
eigenvalues EBANDS = -762.05422757
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.28871720 eV
energy without entropy = -169.32037855 energy(sigma->0) = -169.29927098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8929336E-01 (-0.3750728E-02)
number of electron 135.9999976 magnetization 2.1455333
augmentation part -6.9300149 magnetization 0.1625459
Broyden mixing:
rms(total) = 0.13232E-01 rms(broyden)= 0.13217E-01
rms(prec ) = 0.18068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
6.5330 3.6898 2.3859 2.3859 0.9823 0.9823 1.1235 0.8832 0.8832 0.7437
0.6192 0.6192 0.6105 0.5467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12567.20401557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.28688900
PAW double counting = 12737.59032788 -12179.26325042
entropy T*S EENTRO = 0.03362344
eigenvalues EBANDS = -765.06950587
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.37801056 eV
energy without entropy = -169.41163400 energy(sigma->0) = -169.38921837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.5325204E-01 (-0.9130987E-03)
number of electron 135.9999976 magnetization 2.0998777
augmentation part -6.9287817 magnetization 0.1132108
Broyden mixing:
rms(total) = 0.11901E-01 rms(broyden)= 0.11897E-01
rms(prec ) = 0.15734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
6.4766 4.0949 2.8014 2.2870 1.4087 0.9882 0.9882 0.8944 0.8944 0.9584
0.7497 0.7159 0.6116 0.6116 0.5991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12564.98506024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.36740854
PAW double counting = 12731.46934513 -12173.14732750
entropy T*S EENTRO = 0.03539933
eigenvalues EBANDS = -767.25790976
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.43126260 eV
energy without entropy = -169.46666194 energy(sigma->0) = -169.44306238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.5515571E-01 (-0.1051787E-02)
number of electron 135.9999976 magnetization 2.0633575
augmentation part -6.9293132 magnetization 0.0722199
Broyden mixing:
rms(total) = 0.83397E-02 rms(broyden)= 0.83370E-02
rms(prec ) = 0.10913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7015
6.3388 4.9493 2.9339 2.0159 2.0159 0.9931 0.9931 1.1757 0.9419 0.9419
0.7591 0.6801 0.6801 0.6092 0.6092 0.5868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12561.81633688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.45661210
PAW double counting = 12741.42456363 -12183.10485995
entropy T*S EENTRO = 0.03782146
eigenvalues EBANDS = -770.39269345
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.48641831 eV
energy without entropy = -169.52423977 energy(sigma->0) = -169.49902547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2336750E-01 (-0.6784537E-03)
number of electron 135.9999976 magnetization 2.0503346
augmentation part -6.9311515 magnetization 0.0574472
Broyden mixing:
rms(total) = 0.51950E-02 rms(broyden)= 0.51883E-02
rms(prec ) = 0.67309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7287
6.0988 6.0988 2.9061 2.4426 2.1722 0.9918 0.9918 1.2160 0.9532 0.9532
0.7563 0.7563 0.6485 0.6485 0.6113 0.5716 0.5716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12559.92546238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.49084751
PAW double counting = 12749.18572866 -12190.86385973
entropy T*S EENTRO = 0.03875853
eigenvalues EBANDS = -772.27580235
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.50978581 eV
energy without entropy = -169.54854434 energy(sigma->0) = -169.52270532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.7558481E-02 (-0.1420623E-03)
number of electron 135.9999976 magnetization 2.0370698
augmentation part -6.9319468 magnetization 0.0432808
Broyden mixing:
rms(total) = 0.42302E-02 rms(broyden)= 0.42259E-02
rms(prec ) = 0.54323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7430
6.3921 6.3921 2.8877 2.8877 2.0191 0.9929 0.9929 1.0296 1.0296 1.0150
1.0150 0.8137 0.7252 0.7252 0.6298 0.6298 0.6161 0.5808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12559.32207512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.50027442
PAW double counting = 12750.54854702 -12192.22522158
entropy T*S EENTRO = 0.03916004
eigenvalues EBANDS = -772.87917919
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.51734429 eV
energy without entropy = -169.55650432 energy(sigma->0) = -169.53039763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6069828E-02 (-0.4941673E-04)
number of electron 135.9999976 magnetization 2.0276541
augmentation part -6.9319215 magnetization 0.0331649
Broyden mixing:
rms(total) = 0.22346E-02 rms(broyden)= 0.22339E-02
rms(prec ) = 0.32794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
6.6541 6.6541 3.0443 3.0443 1.9123 0.9921 0.9921 1.3277 1.3277 0.9507
0.9507 1.0057 0.7119 0.7119 0.7701 0.6205 0.6205 0.6063 0.5839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12558.52509391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.51586859
PAW double counting = 12744.56995039 -12186.24589455
entropy T*S EENTRO = 0.03950165
eigenvalues EBANDS = -773.66770809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52341412 eV
energy without entropy = -169.56291577 energy(sigma->0) = -169.53658134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3345304E-02 (-0.3284865E-04)
number of electron 135.9999976 magnetization 2.0225068
augmentation part -6.9317294 magnetization 0.0278892
Broyden mixing:
rms(total) = 0.13766E-02 rms(broyden)= 0.13759E-02
rms(prec ) = 0.21745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7849
6.7995 6.7995 3.4220 3.1397 1.9940 1.9624 0.9921 0.9921 1.1739 1.1739
0.9743 0.9743 0.8088 0.6898 0.6898 0.6420 0.6420 0.6211 0.6211 0.5852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12558.06367089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.52128000
PAW double counting = 12741.69253517 -12183.36915738
entropy T*S EENTRO = 0.03961840
eigenvalues EBANDS = -774.12650370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52675942 eV
energy without entropy = -169.56637782 energy(sigma->0) = -169.53996555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1478728E-02 (-0.1102844E-04)
number of electron 135.9999976 magnetization 2.0201001
augmentation part -6.9317049 magnetization 0.0255091
Broyden mixing:
rms(total) = 0.99407E-03 rms(broyden)= 0.99396E-03
rms(prec ) = 0.15550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7938
6.8539 6.8539 3.8893 2.7159 2.7159 1.9465 0.9921 0.9921 1.2550 1.2550
1.0553 0.9283 0.9283 0.8216 0.6937 0.6937 0.6287 0.6287 0.6202 0.6202
0.5808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12557.72965307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.52425944
PAW double counting = 12741.06913189 -12182.74654750
entropy T*S EENTRO = 0.03964314
eigenvalues EBANDS = -774.45825215
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52823815 eV
energy without entropy = -169.56788129 energy(sigma->0) = -169.54145253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7350124E-03 (-0.7310647E-05)
number of electron 135.9999976 magnetization 2.0183616
augmentation part -6.9317616 magnetization 0.0238116
Broyden mixing:
rms(total) = 0.67627E-03 rms(broyden)= 0.67621E-03
rms(prec ) = 0.10486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8081
6.9920 6.9920 3.9697 2.8443 2.8443 2.1212 1.4439 1.4439 0.9920 0.9920
1.0799 0.9497 0.9497 0.9149 0.8030 0.6878 0.6878 0.6299 0.6299 0.5824
0.6141 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12557.48639529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.52567445
PAW double counting = 12741.80062891 -12183.47853133
entropy T*S EENTRO = 0.03966894
eigenvalues EBANDS = -774.70036891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52897316 eV
energy without entropy = -169.56864210 energy(sigma->0) = -169.54219614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3971827E-03 (-0.5286599E-05)
number of electron 135.9999976 magnetization 2.0173098
augmentation part -6.9318073 magnetization 0.0228355
Broyden mixing:
rms(total) = 0.40336E-03 rms(broyden)= 0.40330E-03
rms(prec ) = 0.61576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
7.0013 7.0013 4.4888 2.9172 2.9172 2.3985 1.7815 1.3080 1.3080 0.9920
0.9920 0.9483 0.9483 0.8982 0.8982 0.6885 0.6885 0.7358 0.6285 0.6285
0.5812 0.6156 0.6156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12557.27759934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.52750981
PAW double counting = 12742.27359072 -12183.95140157
entropy T*S EENTRO = 0.03968957
eigenvalues EBANDS = -774.90783889
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52937034 eV
energy without entropy = -169.56905991 energy(sigma->0) = -169.54260020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1470616E-03 (-0.2226744E-05)
number of electron 135.9999976 magnetization 2.0170405
augmentation part -6.9317972 magnetization 0.0226877
Broyden mixing:
rms(total) = 0.26887E-03 rms(broyden)= 0.26884E-03
rms(prec ) = 0.37025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8636
7.0783 7.0783 5.3140 3.0752 3.0752 2.3928 2.0581 1.4001 1.4001 0.9919
0.9919 1.0539 0.9459 0.9459 0.8919 0.8919 0.6907 0.6907 0.6779 0.6244
0.6244 0.5813 0.6113 0.6404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12557.18638908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.52752557
PAW double counting = 12742.52880025 -12184.20649809
entropy T*S EENTRO = 0.03967042
eigenvalues EBANDS = -774.99927430
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52951741 eV
energy without entropy = -169.56918782 energy(sigma->0) = -169.54274088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3930222E-04 (-0.7070424E-06)
number of electron 135.9999976 magnetization 2.0175808
augmentation part -6.9317806 magnetization 0.0232313
Broyden mixing:
rms(total) = 0.14547E-03 rms(broyden)= 0.14543E-03
rms(prec ) = 0.20086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8887
7.0692 7.0692 6.1998 3.1600 3.1600 2.4689 2.1555 1.5715 1.3580 1.3580
0.9920 0.9920 0.9523 0.9523 0.9339 0.9339 0.6917 0.6917 0.7679 0.6732
0.6257 0.6257 0.5814 0.6176 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12557.10520815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.52823613
PAW double counting = 12742.23857750 -12183.91628609
entropy T*S EENTRO = 0.03967740
eigenvalues EBANDS = -775.07978022
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52955671 eV
energy without entropy = -169.56923411 energy(sigma->0) = -169.54278251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2861615E-04 (-0.2959631E-06)
number of electron 135.9999976 magnetization 2.0176357
augmentation part -6.9317733 magnetization 0.0232998
Broyden mixing:
rms(total) = 0.12593E-03 rms(broyden)= 0.12591E-03
rms(prec ) = 0.15283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8988
7.7305 6.6301 6.6301 3.2201 3.2201 2.4691 2.3134 1.9021 1.3384 1.3384
0.9920 0.9920 0.9438 0.9438 1.0060 1.0060 0.8583 0.6906 0.6906 0.7491
0.5810 0.6262 0.6262 0.6282 0.6282 0.6140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9082.73391128
-Hartree energ DENC = -12557.08242337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.52838414
PAW double counting = 12742.09835270 -12183.77605540
entropy T*S EENTRO = 0.03966450
eigenvalues EBANDS = -775.10243860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52958532 eV
energy without entropy = -169.56924983 energy(sigma->0) = -169.54280683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------