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 22:41:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
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
NPAR = 3
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 0.898 0.522 0.106- 14 2.34 19 2.36 3 2.36
2 0.880 0.242 0.434- 20 2.36 4 2.36 13 2.37
3 0.147 0.465 0.182- 8 2.31 17 2.32 1 2.36 7 2.55
4 0.131 0.291 0.346- 7 2.32 2 2.36 18 2.37 8 2.46
5 0.845 0.331 0.027- 23 2.32 7 2.37 14 2.37 10 2.38
6 0.955 0.423 0.514- 8 2.35 24 2.36 13 2.36 11 2.39 9 2.64
7 0.099 0.338 0.150- 4 2.32 21 2.33 5 2.37 3 2.55
8 0.186 0.414 0.372- 3 2.31 22 2.35 6 2.35 4 2.46
9 0.829 0.548 0.535- 11 2.32 27 2.41 24 2.51 6 2.64
10 0.785 0.248 0.874- 28 2.32 5 2.38 12 2.40 31 2.51
11 0.076 0.512 0.640- 9 2.32 25 2.33 16 2.37 6 2.39
12 0.043 0.212 0.765- 26 2.36 10 2.40 15 2.52
13 0.906 0.316 0.606- 31 2.34 6 2.36 2 2.37 15 2.42
14 0.876 0.442 0.946- 32 2.33 1 2.34 16 2.35 5 2.37
15 0.165 0.330 0.731- 29 2.35 16 2.40 13 2.42 26 2.48 12 2.52
16 0.120 0.441 0.814- 14 2.35 30 2.37 11 2.37 15 2.40
17 0.404 0.516 0.116- 3 2.32 19 2.36 30 2.37
18 0.389 0.249 0.437- 20 2.31 29 2.36 4 2.37
19 0.658 0.464 0.193- 24 2.34 17 2.36 1 2.36 23 2.47
20 0.635 0.300 0.355- 18 2.31 23 2.33 2 2.36
21 0.349 0.336 0.028- 7 2.33 30 2.37 23 2.38 26 2.39
22 0.428 0.435 0.500- 25 2.33 24 2.35 8 2.35 29 2.39
23 0.603 0.342 0.155- 5 2.32 20 2.33 21 2.38 19 2.47
24 0.700 0.454 0.406- 19 2.34 22 2.35 6 2.36 9 2.51
25 0.359 0.541 0.581- 35 1.67 22 2.33 11 2.33 27 2.34
26 0.284 0.248 0.883- 12 2.36 28 2.39 21 2.39 15 2.48
27 0.616 0.543 0.699- 33 1.54 25 2.34 32 2.38 9 2.41
28 0.536 0.217 0.765- 10 2.32 26 2.39 31 2.54
29 0.410 0.327 0.601- 15 2.35 18 2.36 31 2.38 22 2.39
30 0.372 0.446 0.940- 32 2.33 16 2.37 17 2.37 21 2.37
31 0.661 0.335 0.729- 13 2.34 32 2.37 29 2.38 10 2.51 28 2.54
32 0.627 0.443 0.823- 30 2.33 14 2.33 31 2.37 27 2.38
33 0.643 0.605 0.784- 27 1.54
34 0.486 0.629 0.473- 35 1.12
35 0.353 0.607 0.483- 34 1.12 25 1.67
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)
0.897970300 0.521720550 0.106068320
0.880132650 0.242318950 0.434057100
0.147156920 0.464778190 0.181686630
0.131144650 0.291413070 0.345608720
0.844912880 0.330608660 0.027154140
0.955157860 0.423469360 0.514372480
0.099404400 0.337834630 0.150259060
0.185790430 0.413999920 0.371869890
0.828522150 0.547611090 0.534779450
0.785358330 0.247531760 0.873542840
0.076455080 0.511673500 0.639659340
0.042781560 0.212221080 0.764713640
0.905928220 0.315971140 0.605857150
0.876337690 0.441805070 0.946348630
0.164952410 0.329513230 0.731471170
0.119628060 0.441398370 0.814410170
0.403713490 0.516193830 0.115838530
0.389296910 0.248661890 0.436687380
0.658006780 0.463748220 0.192993190
0.634939500 0.299815850 0.354655920
0.349334420 0.335947850 0.027848350
0.428236960 0.434820060 0.499758750
0.603031750 0.341687660 0.154886650
0.699787540 0.453940970 0.405722180
0.359437520 0.541183530 0.581247310
0.284311970 0.247568720 0.883067080
0.616100180 0.543072280 0.698611590
0.535814600 0.216517970 0.765441190
0.409879410 0.327144870 0.600675430
0.371861400 0.446001190 0.939899410
0.660560900 0.334768950 0.729125940
0.626905000 0.443106840 0.822977440
0.643016700 0.604557740 0.784005360
0.486468610 0.629327900 0.473495650
0.353123030 0.606737270 0.483096160
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= 105
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 37
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)
0.89797030 0.52172055 0.10606832
0.88013265 0.24231895 0.43405710
0.14715692 0.46477819 0.18168663
0.13114465 0.29141307 0.34560872
0.84491288 0.33060866 0.02715414
0.95515786 0.42346936 0.51437248
0.09940440 0.33783463 0.15025906
0.18579043 0.41399992 0.37186989
0.82852215 0.54761109 0.53477945
0.78535833 0.24753176 0.87354284
0.07645508 0.51167350 0.63965934
0.04278156 0.21222108 0.76471364
0.90592822 0.31597114 0.60585715
0.87633769 0.44180507 0.94634863
0.16495241 0.32951323 0.73147117
0.11962806 0.44139837 0.81441017
0.40371349 0.51619383 0.11583853
0.38929691 0.24866189 0.43668738
0.65800678 0.46374822 0.19299319
0.63493950 0.29981585 0.35465592
0.34933442 0.33594785 0.02784835
0.42823696 0.43482006 0.49975875
0.60303175 0.34168766 0.15488665
0.69978754 0.45394097 0.40572218
0.35943752 0.54118353 0.58124731
0.28431197 0.24756872 0.88306708
0.61610018 0.54307228 0.69861159
0.53581460 0.21651797 0.76544119
0.40987941 0.32714487 0.60067543
0.37186140 0.44600119 0.93989941
0.66056090 0.33476895 0.72912594
0.62690500 0.44310684 0.82297744
0.64301670 0.60455774 0.78400536
0.48646861 0.62932790 0.47349565
0.35312303 0.60673727 0.48309616
position of ions in cartesian coordinates (Angst):
6.88123621 10.25864335 1.14948996
6.74454451 4.76474175 4.70398965
1.12767819 9.13898003 1.96898525
1.00497457 5.73008434 3.74545156
6.47465189 6.50079114 0.29427648
7.31947020 8.32672037 5.57438830
0.76174586 6.64287611 1.62839650
1.42373064 8.14052183 4.03005068
6.34904809 10.76773162 5.79554394
6.01827942 4.86724175 9.46681088
0.58588292 10.06108720 6.93215458
0.32783937 4.17292432 8.28740054
6.94221854 6.21297212 6.56583146
6.71546335 8.68725727 10.25582615
1.26404681 6.47925159 7.92714325
0.91672179 8.67926029 8.82597476
3.09369685 10.14997090 1.25537227
2.98322115 4.88946361 4.73249468
5.04237176 9.11872762 2.09151738
4.86560488 5.89530904 3.84349842
2.67698459 6.60577617 0.30179981
3.28162265 8.54991032 5.41601551
4.62109260 6.71863863 1.67854690
5.36254190 8.92588669 4.39691675
2.75440566 10.64134587 6.29912822
2.17871106 4.86796850 9.57002754
4.72123729 10.67848455 7.57103544
4.10600086 4.25741450 8.29528519
3.14094691 6.43268229 6.50967581
2.84961109 8.76976600 10.18593428
5.06194423 6.58259534 7.90172738
4.80403571 8.71285411 8.91882049
4.92750127 11.88747930 8.49646993
3.72785761 12.37453743 5.13139547
2.70601709 11.93033561 5.23543869
--------------------------------------------------------------------------------------------------------
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 254500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 1359
Maximum index for augmentation-charges 1463 (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 : 1680
total energy-change (2. order) : 0.5867100E+03 (-0.3891291E+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 = 8710.75543227
-Hartree energ DENC = -12002.75658676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24715031
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00849585
eigenvalues EBANDS = -197.49128964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 586.70997792 eV
energy without entropy = 586.71847377 energy(sigma->0) = 586.71280987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.6821475E+03 (-0.6517263E+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 = 8710.75543227
-Hartree energ DENC = -12002.75658676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24715031
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00145637
eigenvalues EBANDS = -879.64586685
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43755981 eV
energy without entropy = -95.43610344 energy(sigma->0) = -95.43707435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7089034E+02 (-0.6934787E+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 = 8710.75543227
-Hartree energ DENC = -12002.75658676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24715031
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00991488
eigenvalues EBANDS = -950.54757380
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.32789551 eV
energy without entropy = -166.33781039 energy(sigma->0) = -166.33120047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.2524489E+01 (-0.2510905E+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 = 8710.75543227
-Hartree energ DENC = -12002.75658676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24715031
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01125955
eigenvalues EBANDS = -953.07340766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.85238470 eV
energy without entropy = -168.86364425 energy(sigma->0) = -168.85613789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2514
total energy-change (2. order) :-0.1327347E+00 (-0.1326800E+00)
number of electron 135.9999992 magnetization 30.3945260
augmentation part -6.9427721 magnetization 26.4198544
Broyden mixing:
rms(total) = 0.25604E+01 rms(broyden)= 0.25601E+01
rms(prec ) = 0.26620E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12002.75658676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24715031
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01124557
eigenvalues EBANDS = -953.20612840
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.98511942 eV
energy without entropy = -168.99636499 energy(sigma->0) = -168.98886795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.2338286E+02 (-0.6365231E+01)
number of electron 135.9999993 magnetization 25.6004063
augmentation part -6.9748502 magnetization 21.3094010
Broyden mixing:
rms(total) = 0.15976E+01 rms(broyden)= 0.15973E+01
rms(prec ) = 0.16590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9490
0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12088.62320846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.15126219
PAW double counting = 6166.15970104 -5606.66921969
entropy T*S EENTRO = 0.02175936
eigenvalues EBANDS = -861.18325433
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.60226431 eV
energy without entropy = -145.62402367 energy(sigma->0) = -145.60951743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) : 0.4239160E+00 (-0.1601353E+01)
number of electron 135.9999993 magnetization 21.1909838
augmentation part -7.0508730 magnetization 17.1190569
Broyden mixing:
rms(total) = 0.10905E+01 rms(broyden)= 0.10904E+01
rms(prec ) = 0.11225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1029
1.5002 0.7055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12150.10180582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.12832962
PAW double counting = 9447.96808769 -8889.58842519
entropy T*S EENTRO = 0.03782114
eigenvalues EBANDS = -801.20891647
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.17834831 eV
energy without entropy = -145.21616945 energy(sigma->0) = -145.19095536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.5613733E+00 (-0.3184990E+00)
number of electron 135.9999993 magnetization 16.4386979
augmentation part -6.9951761 magnetization 12.3937505
Broyden mixing:
rms(total) = 0.69616E+00 rms(broyden)= 0.69615E+00
rms(prec ) = 0.70767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
2.2540 1.0046 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12188.27486387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.23827709
PAW double counting = 11860.69075997 -11302.82661211
entropy T*S EENTRO = 0.03718777
eigenvalues EBANDS = -763.97113627
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.73972163 eV
energy without entropy = -145.77690940 energy(sigma->0) = -145.75211756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.5261472E+01 (-0.3309565E+00)
number of electron 135.9999993 magnetization 14.4295683
augmentation part -6.8886222 magnetization 10.5988897
Broyden mixing:
rms(total) = 0.51902E+00 rms(broyden)= 0.51896E+00
rms(prec ) = 0.52895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
2.4884 1.0453 0.6550 0.6550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12220.15474150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.30124201
PAW double counting = 13341.83038696 -12784.15995488
entropy T*S EENTRO = 0.03281601
eigenvalues EBANDS = -735.09167815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.00119360 eV
energy without entropy = -151.03400961 energy(sigma->0) = -151.01213227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.3159400E+01 (-0.9498592E-01)
number of electron 135.9999993 magnetization 8.7497322
augmentation part -6.8829518 magnetization 5.0706670
Broyden mixing:
rms(total) = 0.41681E+00 rms(broyden)= 0.41681E+00
rms(prec ) = 0.42223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
2.8754 1.2975 1.2975 0.7287 0.6042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12232.58853054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.63701355
PAW double counting = 13562.24334468 -13004.60018219
entropy T*S EENTRO = 0.02168248
eigenvalues EBANDS = -724.44311423
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.16059338 eV
energy without entropy = -154.18227586 energy(sigma->0) = -154.16782088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.1013578E+02 (-0.8799946E+00)
number of electron 135.9999994 magnetization 6.2817138
augmentation part -6.9250192 magnetization 3.7130960
Broyden mixing:
rms(total) = 0.34872E+00 rms(broyden)= 0.34863E+00
rms(prec ) = 0.37029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
3.9154 2.0322 0.9160 0.7174 0.7174 0.6007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12253.52733189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.09840302
PAW double counting = 13628.05410598 -13070.23246543
entropy T*S EENTRO = -0.01615029
eigenvalues EBANDS = -708.31935004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.29637473 eV
energy without entropy = -164.28022444 energy(sigma->0) = -164.29099130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.3846839E+01 (-0.2666686E+00)
number of electron 135.9999994 magnetization 4.4509656
augmentation part -6.9347186 magnetization 2.5833610
Broyden mixing:
rms(total) = 0.28465E+00 rms(broyden)= 0.28463E+00
rms(prec ) = 0.30732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
4.3623 2.3511 0.8625 0.8625 0.9148 0.6016 0.6596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12251.11945409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.76012650
PAW double counting = 13369.52630801 -12811.48251019
entropy T*S EENTRO = -0.01481175
eigenvalues EBANDS = -712.13583948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.14321404 eV
energy without entropy = -168.12840229 energy(sigma->0) = -168.13827679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2527109E+01 (-0.2455593E+00)
number of electron 135.9999993 magnetization 2.8629585
augmentation part -6.9048450 magnetization 1.6423151
Broyden mixing:
rms(total) = 0.15148E+00 rms(broyden)= 0.15141E+00
rms(prec ) = 0.16856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6517
5.5864 2.5084 0.9853 0.9853 1.0408 0.8470 0.6546 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12240.74499205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.78787891
PAW double counting = 12944.47182567 -12386.23651353
entropy T*S EENTRO = -0.01294652
eigenvalues EBANDS = -723.20303717
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.67032255 eV
energy without entropy = -170.65737603 energy(sigma->0) = -170.66600705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1382159E+01 (-0.1268531E+00)
number of electron 135.9999994 magnetization 1.5370631
augmentation part -6.8928893 magnetization 0.8417294
Broyden mixing:
rms(total) = 0.10250E+00 rms(broyden)= 0.10248E+00
rms(prec ) = 0.11729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7384
6.6330 2.4488 1.7586 0.9834 0.9834 0.8604 0.7405 0.6301 0.6072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12232.94186532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.81121092
PAW double counting = 12825.80828136 -12267.54424408
entropy T*S EENTRO = -0.00014012
eigenvalues EBANDS = -731.40652245
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.05248156 eV
energy without entropy = -172.05234144 energy(sigma->0) = -172.05243485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.7431266E+00 (-0.6561330E-01)
number of electron 135.9999993 magnetization 0.9713997
augmentation part -6.8992501 magnetization 0.6628311
Broyden mixing:
rms(total) = 0.58990E-01 rms(broyden)= 0.58985E-01
rms(prec ) = 0.69617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
7.5403 2.2853 2.2853 0.9892 0.9892 1.1456 0.8962 0.6932 0.6131 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12222.32081133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54159042
PAW double counting = 12789.26645112 -12231.00304821
entropy T*S EENTRO = 0.01305989
eigenvalues EBANDS = -742.05288917
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.79560815 eV
energy without entropy = -172.80866804 energy(sigma->0) = -172.79996144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.4782365E+00 (-0.1857460E-01)
number of electron 135.9999993 magnetization 0.6985621
augmentation part -6.9000240 magnetization 0.5289536
Broyden mixing:
rms(total) = 0.44685E-01 rms(broyden)= 0.44684E-01
rms(prec ) = 0.55062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7744
7.7656 2.4166 2.4166 1.3615 0.9843 0.9843 0.9509 0.7652 0.6023 0.6355
0.6355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12216.54634032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08330631
PAW double counting = 12765.04907712 -12206.78447808
entropy T*S EENTRO = 0.01517980
eigenvalues EBANDS = -747.76719686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.27384469 eV
energy without entropy = -173.28902449 energy(sigma->0) = -173.27890462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2876290E+00 (-0.6125512E-02)
number of electron 135.9999993 magnetization 0.3766416
augmentation part -6.9018236 magnetization 0.2747185
Broyden mixing:
rms(total) = 0.26157E-01 rms(broyden)= 0.26157E-01
rms(prec ) = 0.35589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7906
8.1882 2.6804 2.6804 1.4871 0.9691 0.9691 0.9728 0.9728 0.7012 0.6088
0.6289 0.6289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12211.39513099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.43931357
PAW double counting = 12778.91764997 -12220.68271032
entropy T*S EENTRO = 0.01629714
eigenvalues EBANDS = -752.82148590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.56147371 eV
energy without entropy = -173.57777085 energy(sigma->0) = -173.56690609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.1571194E+00 (-0.4022192E-02)
number of electron 135.9999993 magnetization 0.2754567
augmentation part -6.9079703 magnetization 0.2502795
Broyden mixing:
rms(total) = 0.22380E-01 rms(broyden)= 0.22375E-01
rms(prec ) = 0.26942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7575
8.3196 2.7337 2.7337 1.7672 0.9883 0.9883 1.0044 1.0044 0.6956 0.6956
0.6083 0.6542 0.6542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12205.83941521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.69057041
PAW double counting = 12773.36511932 -12215.14572571
entropy T*S EENTRO = 0.01659109
eigenvalues EBANDS = -758.26781215
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.71859311 eV
energy without entropy = -173.73518420 energy(sigma->0) = -173.72412347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.9074155E-01 (-0.6901629E-03)
number of electron 135.9999993 magnetization 0.1570075
augmentation part -6.9087788 magnetization 0.1403036
Broyden mixing:
rms(total) = 0.16257E-01 rms(broyden)= 0.16257E-01
rms(prec ) = 0.20139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7508
8.3809 2.8169 2.8169 2.2125 0.9873 0.9873 1.1148 0.9365 0.9365 0.7118
0.7118 0.6100 0.6437 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8710.75543227
-Hartree energ DENC = -12203.70707148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.81457807
PAW double counting = 12771.07358937 -12212.85854797
entropy T*S EENTRO = 0.01670139
eigenvalues EBANDS = -760.36264784
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.80933465 eV
energy without entropy = -173.82603604 energy(sigma->0) = -173.81490178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------