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 2023.05.14 00:06:15
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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
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
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.249 0.102 0.871- 22 1.41 3 2.01 14 2.18 12 2.27 5 2.56 2 2.84 2 3.07
2 0.353 0.633 0.963- 1 2.84 1 3.07
3 0.151 0.153 0.765- 5 0.62 1 2.01 12 2.06
4 0.185 0.936 0.363- 18 1.62 6 1.64 8 1.81 9 2.50
5 0.065 0.188 0.742- 3 0.62 12 2.10 1 2.56
6 0.188 0.793 0.282- 4 1.64 11 2.42
7 0.967 0.893 0.098- 19 1.62
8 0.507 0.089 0.399- 18 1.25 4 1.81
9 0.906 0.299 0.430- 4 2.50
10 0.573 0.202 0.227- 11 1.00 15 1.22 13 1.38
11 0.592 0.995 0.220- 10 1.00 13 1.28 15 1.36 20 1.51 6 2.42
12 0.800 0.082 0.829- 3 2.06 5 2.10 1 2.27
13 0.793 0.107 0.184- 11 1.28 10 1.38 15 1.75
14 0.926 0.261 0.945- 22 1.13 1 2.18
15 0.428 0.148 0.175- 10 1.22 11 1.36 13 1.75
16 0.899 0.269 0.055- 19 1.21
17 0.649 0.430 0.364-
18 0.291 0.239 0.393- 8 1.25 4 1.62
19 0.130 0.171 0.068- 16 1.21 7 1.62
20 0.727 0.718 0.199- 11 1.51
21 0.479 0.914 0.093-
22 0.968 0.158 0.890- 14 1.13 1 1.41
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.249159590 0.102204390 0.870658420
0.353158970 0.632994200 0.963119870
0.150646160 0.152927030 0.765226720
0.185425510 0.935805250 0.363267070
0.065116270 0.187749780 0.741507840
0.188322150 0.793276870 0.281985060
0.966912650 0.893053400 0.097672840
0.506956980 0.088702340 0.398953640
0.906093030 0.298716800 0.430490510
0.573138900 0.202042360 0.227348210
0.592267530 0.994541440 0.220378870
0.799552320 0.081609070 0.828724250
0.792796990 0.107498160 0.184371750
0.925699540 0.260766430 0.944594240
0.428041640 0.147838640 0.174571350
0.899417570 0.268526440 0.055257710
0.648554730 0.430266960 0.363642180
0.290709330 0.239389270 0.392884130
0.130099850 0.170870010 0.067897600
0.726894370 0.717567250 0.198739340
0.479497780 0.914393630 0.092862010
0.967924010 0.158473030 0.890351320
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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 = 1 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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
non-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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.24915959 0.10220439 0.87065842
0.35315897 0.63299420 0.96311987
0.15064616 0.15292703 0.76522672
0.18542551 0.93580525 0.36326707
0.06511627 0.18774978 0.74150784
0.18832215 0.79327687 0.28198506
0.96691265 0.89305340 0.09767284
0.50695698 0.08870234 0.39895364
0.90609303 0.29871680 0.43049051
0.57313890 0.20204236 0.22734821
0.59226753 0.99454144 0.22037887
0.79955232 0.08160907 0.82872425
0.79279699 0.10749816 0.18437175
0.92569954 0.26076643 0.94459424
0.42804164 0.14783864 0.17457135
0.89941757 0.26852644 0.05525771
0.64855473 0.43026696 0.36364218
0.29070933 0.23938927 0.39288413
0.13009985 0.17087001 0.06789760
0.72689437 0.71756725 0.19873934
0.47949778 0.91439363 0.09286201
0.96792401 0.15847303 0.89035132
position of ions in cartesian coordinates (Angst):
1.18033625 0.48416979 15.99639819
1.67300939 2.99866443 17.69517022
0.71365153 0.72445663 14.05932687
0.87841071 4.43316214 6.67421869
0.30847335 0.88942140 13.62354558
0.89213287 3.75796672 5.18084383
4.58052629 4.23063508 1.79451965
2.40159209 0.42020693 7.32987948
4.29240733 1.41510214 7.90929882
2.71511372 0.95712921 4.17701410
2.80573120 4.71141133 4.04896809
3.78769522 0.38660420 15.22595175
3.75569340 0.50924781 3.38741791
4.38528866 1.23532099 17.35480327
2.02774882 0.70035155 3.20735752
4.26078387 1.27208225 1.01523664
3.07237887 2.03829076 6.68111050
1.37716859 1.13405161 7.21836583
0.61631812 0.80945737 1.24746631
3.44349489 3.39930981 3.65139020
2.27151045 4.33172951 1.70613142
4.58531737 0.75072953 16.35821112
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3215. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 942 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.3628686E+04 (-0.7360802E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -15981.35082044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.25772755
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01302125
eigenvalues EBANDS = -242.15012961
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3628.68623115 eV
energy without entropy = 3628.67320990 energy(sigma->0) = 3628.68189073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2154492E+04 (-0.2031391E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -15981.35082044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.25772755
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00591165
eigenvalues EBANDS = -2396.63548369
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1474.19376747 eV
energy without entropy = 1474.18785583 energy(sigma->0) = 1474.19179693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.5221676E+03 (-0.5044271E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -15981.35082044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.25772755
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00063509
eigenvalues EBANDS = -2918.79649138
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.02621304 eV
energy without entropy = 952.02684813 energy(sigma->0) = 952.02642474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.1178054E+03 (-0.1102453E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -15981.35082044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.25772755
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00444449
eigenvalues EBANDS = -3036.60692263
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 834.22086137 eV
energy without entropy = 834.21641688 energy(sigma->0) = 834.21937987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.3902526E+02 (-0.3666822E+02)
number of electron 170.0000004 magnetization
augmentation part 54.4892780 magnetization
Broyden mixing:
rms(total) = 0.49663E+02 rms(broyden)= 0.49663E+02
rms(prec ) = 0.49681E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -15981.35082044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.25772755
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00791499
eigenvalues EBANDS = -3075.63565100
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.19560351 eV
energy without entropy = 795.18768852 energy(sigma->0) = 795.19296518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.7270925E+01 (-0.1923985E+02)
number of electron 170.0000027 magnetization
augmentation part 54.4038475 magnetization
Broyden mixing:
rms(total) = 0.32289E+02 rms(broyden)= 0.32289E+02
rms(prec ) = 0.32308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.8217
2.8217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -15950.95096535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.01524213
PAW double counting = 232574.41213860 -232859.55618306
entropy T*S EENTRO = -0.00211254
eigenvalues EBANDS = -3063.95342344
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 802.46652855 eV
energy without entropy = 802.46864109 energy(sigma->0) = 802.46723273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.9719438E+02 (-0.3432158E+02)
number of electron 169.9999999 magnetization
augmentation part 53.1026291 magnetization
Broyden mixing:
rms(total) = 0.54592E+01 rms(broyden)= 0.54554E+01
rms(prec ) = 0.78102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
2.6887 0.5916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16083.13784422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.96462905
PAW double counting = 1582516.29635543 -1582863.66368933
entropy T*S EENTRO = -0.00171864
eigenvalues EBANDS = -2972.68741454
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.27214997 eV
energy without entropy = 705.27386860 energy(sigma->0) = 705.27272284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) : 0.7769991E+02 (-0.2239636E+02)
number of electron 169.9999986 magnetization
augmentation part 54.8099529 magnetization
Broyden mixing:
rms(total) = 0.42285E+01 rms(broyden)= 0.42259E+01
rms(prec ) = 0.45665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
2.6085 0.5271 0.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -15978.48930336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.25499633
PAW double counting = 1506703.65594624 -1507051.64343100
entropy T*S EENTRO = 0.01443253
eigenvalues EBANDS = -2996.32241724
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 782.97205570 eV
energy without entropy = 782.95762317 energy(sigma->0) = 782.96724486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.3916215E+01 (-0.1078883E+02)
number of electron 169.9999995 magnetization
augmentation part 54.3054041 magnetization
Broyden mixing:
rms(total) = 0.17530E+01 rms(broyden)= 0.17478E+01
rms(prec ) = 0.20687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0481
2.6196 0.6854 0.4437 0.4437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16007.69057501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.14879882
PAW double counting = 1426580.64758985 -1426921.91777254
entropy T*S EENTRO = -0.00982318
eigenvalues EBANDS = -2971.79177977
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.88827038 eV
energy without entropy = 786.89809356 energy(sigma->0) = 786.89154477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.6916564E+00 (-0.3980057E+01)
number of electron 170.0000014 magnetization
augmentation part 54.4156719 magnetization
Broyden mixing:
rms(total) = 0.17501E+01 rms(broyden)= 0.17454E+01
rms(prec ) = 0.18637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
2.6698 0.7316 0.4812 0.4812 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16036.47462091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.44138920
PAW double counting = 1430429.99565937 -1430770.79453300
entropy T*S EENTRO = -0.02821681
eigenvalues EBANDS = -2943.06158332
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.57992674 eV
energy without entropy = 787.60814355 energy(sigma->0) = 787.58933234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.5094740E+00 (-0.1343993E+01)
number of electron 170.0000001 magnetization
augmentation part 54.3595717 magnetization
Broyden mixing:
rms(total) = 0.12263E+01 rms(broyden)= 0.12242E+01
rms(prec ) = 0.12807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8545
2.7103 0.6048 0.6048 0.5143 0.4060 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16045.02775141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.88589962
PAW double counting = 1459396.95018226 -1459737.40206839
entropy T*S EENTRO = -0.01688066
eigenvalues EBANDS = -2934.80181290
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.08940072 eV
energy without entropy = 788.10628139 energy(sigma->0) = 788.09502761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2753693E+00 (-0.6555510E+00)
number of electron 170.0000013 magnetization
augmentation part 54.2958219 magnetization
Broyden mixing:
rms(total) = 0.90932E+00 rms(broyden)= 0.90837E+00
rms(prec ) = 0.96389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8089
2.7168 0.6611 0.6611 0.6533 0.3347 0.3347 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16046.31619830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.19411831
PAW double counting = 1484790.07053366 -1485130.49715418
entropy T*S EENTRO = -0.03046172
eigenvalues EBANDS = -2934.10863854
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.81403143 eV
energy without entropy = 787.84449315 energy(sigma->0) = 787.82418534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.1783439E+00 (-0.3871123E+00)
number of electron 170.0000009 magnetization
augmentation part 54.2722431 magnetization
Broyden mixing:
rms(total) = 0.93227E+00 rms(broyden)= 0.93198E+00
rms(prec ) = 0.95329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
2.7600 0.9915 0.9915 0.8085 0.4566 0.4566 0.2846 0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16053.88721682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.25761199
PAW double counting = 1491012.27226262 -1491352.57400577
entropy T*S EENTRO = -0.03715441
eigenvalues EBANDS = -2926.89764226
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.63568757 eV
energy without entropy = 787.67284198 energy(sigma->0) = 787.64807237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.2643537E+00 (-0.2996806E+00)
number of electron 170.0000005 magnetization
augmentation part 54.3349297 magnetization
Broyden mixing:
rms(total) = 0.77768E+00 rms(broyden)= 0.77715E+00
rms(prec ) = 0.84216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
2.6559 1.5360 1.5360 0.6298 0.6298 0.4652 0.4652 0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16058.26514293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.24464146
PAW double counting = 1516577.67794981 -1516918.54984824
entropy T*S EENTRO = -0.03088707
eigenvalues EBANDS = -2922.20721132
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.37133391 eV
energy without entropy = 787.40222098 energy(sigma->0) = 787.38162960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4031824E+00 (-0.4316064E+00)
number of electron 170.0000019 magnetization
augmentation part 54.0377574 magnetization
Broyden mixing:
rms(total) = 0.12302E+01 rms(broyden)= 0.12289E+01
rms(prec ) = 0.14024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
2.6573 1.7388 1.7388 0.8758 0.6307 0.4946 0.4946 0.2977 0.2977 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16074.21245124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.61715847
PAW double counting = 1520254.76851317 -1520594.25756762
entropy T*S EENTRO = 0.02218071
eigenvalues EBANDS = -2908.47151415
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.96815155 eV
energy without entropy = 786.94597084 energy(sigma->0) = 786.96075798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.1350712E-01 (-0.6046555E+00)
number of electron 170.0000001 magnetization
augmentation part 54.2746731 magnetization
Broyden mixing:
rms(total) = 0.73978E+00 rms(broyden)= 0.73528E+00
rms(prec ) = 0.94509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
2.5576 1.8773 1.8773 0.8778 0.8778 0.4616 0.4616 0.4041 0.2722 0.2722
0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16081.03355234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.45920775
PAW double counting = 1536454.42131583 -1536793.83313896
entropy T*S EENTRO = 0.00026188
eigenvalues EBANDS = -2901.53426770
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.98165866 eV
energy without entropy = 786.98139678 energy(sigma->0) = 786.98157137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1847140E+00 (-0.2547066E+00)
number of electron 170.0000015 magnetization
augmentation part 54.2166234 magnetization
Broyden mixing:
rms(total) = 0.42134E+00 rms(broyden)= 0.41697E+00
rms(prec ) = 0.49778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
2.3970 1.9552 1.9552 0.9252 0.9252 0.5505 0.4695 0.4695 0.2982 0.2982
0.2393 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16087.14478893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.70289235
PAW double counting = 1540481.91530551 -1540820.94207995
entropy T*S EENTRO = -0.03693733
eigenvalues EBANDS = -2895.82985123
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.16637263 eV
energy without entropy = 787.20330996 energy(sigma->0) = 787.17868508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.2938936E-01 (-0.1142007E+00)
number of electron 170.0000009 magnetization
augmentation part 54.1715674 magnetization
Broyden mixing:
rms(total) = 0.18665E+00 rms(broyden)= 0.18390E+00
rms(prec ) = 0.21109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8816
2.4561 2.4561 1.3935 1.0782 1.0782 0.5245 0.5245 0.4673 0.4673 0.2736
0.2736 0.2610 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16089.34292358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.75253836
PAW double counting = 1534593.85110191 -1534932.64595924
entropy T*S EENTRO = -0.02490439
eigenvalues EBANDS = -2893.95470200
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.13698327 eV
energy without entropy = 787.16188766 energy(sigma->0) = 787.14528474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.5222888E-01 (-0.6183030E-01)
number of electron 170.0000012 magnetization
augmentation part 54.1552111 magnetization
Broyden mixing:
rms(total) = 0.15986E+00 rms(broyden)= 0.15934E+00
rms(prec ) = 0.19644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8646
2.2840 2.2840 1.9953 0.9771 0.9771 0.7523 0.4567 0.4567 0.5227 0.3782
0.2870 0.2870 0.2432 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16091.93784431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.80641856
PAW double counting = 1536189.91734515 -1536528.55868225
entropy T*S EENTRO = -0.02888840
eigenvalues EBANDS = -2891.61542656
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.08475439 eV
energy without entropy = 787.11364279 energy(sigma->0) = 787.09438385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.2709886E-01 (-0.4275247E-01)
number of electron 170.0000011 magnetization
augmentation part 54.1878104 magnetization
Broyden mixing:
rms(total) = 0.10884E+00 rms(broyden)= 0.10860E+00
rms(prec ) = 0.11200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
2.7666 2.7666 2.1030 0.9821 0.8912 0.8912 0.6072 0.4603 0.4603 0.4879
0.3030 0.2726 0.2726 0.2449 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16091.60257441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.74364151
PAW double counting = 1532208.11693250 -1532546.76431882
entropy T*S EENTRO = -0.02758345
eigenvalues EBANDS = -2891.91027400
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.05765553 eV
energy without entropy = 787.08523898 energy(sigma->0) = 787.06685001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3387649E-01 (-0.3118043E-01)
number of electron 170.0000011 magnetization
augmentation part 54.1876403 magnetization
Broyden mixing:
rms(total) = 0.16327E+00 rms(broyden)= 0.16324E+00
rms(prec ) = 0.17403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
3.0940 3.0940 2.3211 1.0925 0.9633 0.9633 0.6300 0.6300 0.4556 0.4556
0.3484 0.3484 0.2856 0.2856 0.2427 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16093.39822090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.75780002
PAW double counting = 1529338.07614047 -1529676.56696434
entropy T*S EENTRO = -0.02733486
eigenvalues EBANDS = -2890.31947356
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.02377904 eV
energy without entropy = 787.05111389 energy(sigma->0) = 787.03289065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3225549E-01 (-0.3086979E-01)
number of electron 170.0000009 magnetization
augmentation part 54.2242059 magnetization
Broyden mixing:
rms(total) = 0.15425E+00 rms(broyden)= 0.15370E+00
rms(prec ) = 0.20258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9418
2.9455 2.9455 2.1937 1.0771 1.0771 1.0850 0.7969 0.7969 0.4634 0.4634
0.5097 0.3738 0.2755 0.2755 0.2865 0.2411 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16094.50929033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.74244160
PAW double counting = 1531827.68602403 -1532166.23044933
entropy T*S EENTRO = -0.02381145
eigenvalues EBANDS = -2889.17522319
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.99152354 eV
energy without entropy = 787.01533499 energy(sigma->0) = 786.99946069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.6055966E-02 (-0.1996057E-01)
number of electron 170.0000010 magnetization
augmentation part 54.1958231 magnetization
Broyden mixing:
rms(total) = 0.84338E-01 rms(broyden)= 0.84231E-01
rms(prec ) = 0.96303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
3.0171 3.0171 2.2192 1.2520 1.2520 1.2435 0.7890 0.7890 0.4660 0.4660
0.4665 0.4665 0.3070 0.3070 0.2768 0.2768 0.2432 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16096.30311985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.81341427
PAW double counting = 1534963.88510353 -1535302.39200162
entropy T*S EENTRO = -0.02483533
eigenvalues EBANDS = -2887.49492562
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.98546758 eV
energy without entropy = 787.01030291 energy(sigma->0) = 786.99374602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1504828E-01 (-0.1434993E-01)
number of electron 170.0000010 magnetization
augmentation part 54.1907921 magnetization
Broyden mixing:
rms(total) = 0.77985E-01 rms(broyden)= 0.77974E-01
rms(prec ) = 0.94906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
3.5469 3.5469 2.3016 1.2840 1.2840 1.1856 0.7678 0.7678 0.5711 0.5711
0.4579 0.4579 0.4975 0.3547 0.2761 0.2761 0.2876 0.2422 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16097.11632811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.83734753
PAW double counting = 1536428.77773361 -1536767.26725111
entropy T*S EENTRO = -0.02424463
eigenvalues EBANDS = -2886.73867020
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.97041930 eV
energy without entropy = 786.99466393 energy(sigma->0) = 786.97850084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1147743E-01 (-0.1074282E-01)
number of electron 170.0000010 magnetization
augmentation part 54.1951896 magnetization
Broyden mixing:
rms(total) = 0.68750E-01 rms(broyden)= 0.68742E-01
rms(prec ) = 0.90907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
4.6966 2.7333 2.2670 1.4274 1.4274 1.1537 0.8765 0.8765 0.7564 0.7564
0.4629 0.4629 0.4886 0.4886 0.3497 0.2763 0.2763 0.2911 0.2424 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16098.08811276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.84561733
PAW double counting = 1535950.30199912 -1536288.73161897
entropy T*S EENTRO = -0.02330083
eigenvalues EBANDS = -2885.84747423
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.95894186 eV
energy without entropy = 786.98224269 energy(sigma->0) = 786.96670881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.6185606E-02 (-0.8895006E-02)
number of electron 170.0000011 magnetization
augmentation part 54.1882321 magnetization
Broyden mixing:
rms(total) = 0.36650E-01 rms(broyden)= 0.36431E-01
rms(prec ) = 0.37874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0275
3.9548 2.9737 2.1239 2.1239 1.3470 1.3470 1.0543 1.0543 0.7967 0.7967
0.4632 0.4632 0.4893 0.4893 0.4586 0.3525 0.2762 0.2762 0.2911 0.2424
0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16098.68886580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.85759279
PAW double counting = 1537537.89489217 -1537876.31533311
entropy T*S EENTRO = -0.02384686
eigenvalues EBANDS = -2885.27351514
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.95275626 eV
energy without entropy = 786.97660311 energy(sigma->0) = 786.96070521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.7147602E-02 (-0.6692734E-02)
number of electron 170.0000011 magnetization
augmentation part 54.1845148 magnetization
Broyden mixing:
rms(total) = 0.26658E-01 rms(broyden)= 0.26640E-01
rms(prec ) = 0.28653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
5.6476 2.9294 1.9844 1.9844 1.4441 1.4441 1.1219 1.1219 0.7771 0.7771
0.4631 0.4631 0.5307 0.5307 0.4263 0.4263 0.3508 0.2762 0.2762 0.2912
0.2424 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16098.60718329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.86123971
PAW double counting = 1537562.49524840 -1537900.90953322
entropy T*S EENTRO = -0.02363603
eigenvalues EBANDS = -2885.37235913
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.94560866 eV
energy without entropy = 786.96924468 energy(sigma->0) = 786.95348733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.5362006E-02 (-0.5282762E-02)
number of electron 170.0000011 magnetization
augmentation part 54.1861734 magnetization
Broyden mixing:
rms(total) = 0.24258E-01 rms(broyden)= 0.24256E-01
rms(prec ) = 0.26714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
6.0015 2.7502 2.1669 2.1669 1.4124 1.4124 1.1649 1.1649 0.8049 0.8049
0.6431 0.6431 0.4630 0.4630 0.5146 0.5146 0.3691 0.3531 0.2762 0.2762
0.2911 0.2424 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16098.91876919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.86288256
PAW double counting = 1537128.28813194 -1537466.66930057
entropy T*S EENTRO = -0.02318935
eigenvalues EBANDS = -2885.10134094
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.94024665 eV
energy without entropy = 786.96343600 energy(sigma->0) = 786.94797643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4176370E-02 (-0.4231661E-02)
number of electron 170.0000011 magnetization
augmentation part 54.1835504 magnetization
Broyden mixing:
rms(total) = 0.11122E-01 rms(broyden)= 0.11092E-01
rms(prec ) = 0.11290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
6.6865 2.6622 2.6622 2.0160 2.0160 1.1910 1.1910 0.9052 0.9052 0.8882
0.7759 0.7759 0.4630 0.4630 0.5485 0.5022 0.5022 0.2031 0.2424 0.2762
0.2762 0.2912 0.3492 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16099.11789126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.87001661
PAW double counting = 1537273.07545422 -1537611.45121689
entropy T*S EENTRO = -0.02296995
eigenvalues EBANDS = -2884.91915465
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.93607028 eV
energy without entropy = 786.95904023 energy(sigma->0) = 786.94372693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3378241E-02 (-0.3346505E-02)
number of electron 170.0000011 magnetization
augmentation part 54.1831292 magnetization
Broyden mixing:
rms(total) = 0.12240E-01 rms(broyden)= 0.12231E-01
rms(prec ) = 0.12411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
7.8622 2.5637 2.5637 2.2508 2.2508 1.2099 1.2099 0.9707 0.9509 0.9509
0.7839 0.7839 0.4630 0.4630 0.5732 0.5124 0.5124 0.4770 0.2031 0.2424
0.2762 0.2762 0.2912 0.3480 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16099.18109856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.87193494
PAW double counting = 1537173.17063467 -1537511.54025345
entropy T*S EENTRO = -0.02262742
eigenvalues EBANDS = -2884.86773036
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.93269204 eV
energy without entropy = 786.95531946 energy(sigma->0) = 786.94023451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2663010E-02 (-0.2644704E-02)
number of electron 170.0000011 magnetization
augmentation part 54.1827620 magnetization
Broyden mixing:
rms(total) = 0.63067E-02 rms(broyden)= 0.63033E-02
rms(prec ) = 0.71336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
6.9697 2.5686 2.5686 2.4669 1.6409 1.2616 1.2616 1.1421 1.1421 0.9238
0.8111 0.8111 0.6479 0.6163 0.6163 0.4630 0.4630 0.4635 0.4635 0.2031
0.2762 0.2762 0.2424 0.2912 0.3497 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16099.32988991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.87410742
PAW double counting = 1537090.53399648 -1537428.89513818
entropy T*S EENTRO = -0.02254629
eigenvalues EBANDS = -2884.73233270
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.93002903 eV
energy without entropy = 786.95257532 energy(sigma->0) = 786.93754446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2110347E-02 (-0.2104163E-02)
number of electron 170.0000011 magnetization
augmentation part 54.1825717 magnetization
Broyden mixing:
rms(total) = 0.15323E-01 rms(broyden)= 0.15322E-01
rms(prec ) = 0.15633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
6.6304 2.4980 2.4980 2.4674 1.7390 1.2485 1.2485 1.1180 1.0430 1.0430
0.8032 0.8032 0.1973 0.6572 0.5973 0.5973 0.4630 0.4630 0.4565 0.4565
0.2031 0.2762 0.2762 0.2424 0.2912 0.3501 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16099.21442018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.87236057
PAW double counting = 1537275.76722637 -1537614.13446602
entropy T*S EENTRO = -0.02231991
eigenvalues EBANDS = -2884.84229436
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.92791868 eV
energy without entropy = 786.95023859 energy(sigma->0) = 786.93535865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.1691673E-02 (-0.1676664E-02)
number of electron 170.0000011 magnetization
augmentation part 54.1831077 magnetization
Broyden mixing:
rms(total) = 0.20904E-01 rms(broyden)= 0.20904E-01
rms(prec ) = 0.21184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
4.9948 3.0175 2.3016 2.3016 2.0165 1.2624 1.2624 1.0271 1.0271 0.7914
0.7914 0.7943 0.4569 0.4569 0.6486 0.6486 0.5952 0.4630 0.4630 0.4827
0.4827 0.2031 0.2424 0.2762 0.2762 0.2912 0.3490 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16099.15146425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.87122750
PAW double counting = 1537277.19766285 -1537615.57007952
entropy T*S EENTRO = -0.02214913
eigenvalues EBANDS = -2884.90080266
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.92622701 eV
energy without entropy = 786.94837613 energy(sigma->0) = 786.93361005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.1365900E-02 (-0.1350403E-02)
number of electron 170.0000011 magnetization
augmentation part 54.1842177 magnetization
Broyden mixing:
rms(total) = 0.32713E-01 rms(broyden)= 0.32712E-01
rms(prec ) = 0.32853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9910
4.9064 3.1611 2.3815 2.3815 2.0419 1.2982 1.2982 1.0724 1.0724 0.8000
0.8000 0.2875 0.6936 0.6936 0.6481 0.6481 0.4630 0.4630 0.4856 0.4856
0.2031 0.2424 0.2762 0.2762 0.2912 0.3480 0.3406 0.3393 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16098.96754823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.86775542
PAW double counting = 1537199.15857072 -1537537.54018168
entropy T*S EENTRO = -0.02188783
eigenvalues EBANDS = -2885.07367950
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.92486111 eV
energy without entropy = 786.94674894 energy(sigma->0) = 786.93215705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.1075115E-02 (-0.1071018E-02)
number of electron 170.0000011 magnetization
augmentation part 54.1846106 magnetization
Broyden mixing:
rms(total) = 0.33432E-01 rms(broyden)= 0.33432E-01
rms(prec ) = 0.33616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
4.7669 3.0578 2.4627 2.4627 2.0436 1.2895 1.2895 0.9535 0.9535 0.8332
0.8332 0.8948 0.3656 0.7339 0.7339 0.5979 0.5979 0.4630 0.4630 0.5614
0.4741 0.4741 0.2031 0.2762 0.2762 0.2424 0.2912 0.3497 0.3297 0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16098.96129859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.86743386
PAW double counting = 1537171.69700824 -1537510.07788833
entropy T*S EENTRO = -0.02178733
eigenvalues EBANDS = -2885.08151407
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.92378599 eV
energy without entropy = 786.94557333 energy(sigma->0) = 786.93104844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.8449208E-03 (-0.8531332E-03)
number of electron 170.0000011 magnetization
augmentation part 54.1845271 magnetization
Broyden mixing:
rms(total) = 0.36401E-01 rms(broyden)= 0.36401E-01
rms(prec ) = 0.36538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
5.1712 3.0438 2.4789 2.4789 1.9730 1.2846 1.2846 0.9837 0.9837 0.9621
0.4179 0.4179 0.7689 0.7689 0.7162 0.7162 0.4630 0.4630 0.5984 0.5984
0.5759 0.4854 0.4322 0.2031 0.2762 0.2762 0.2424 0.3503 0.2912 0.3215
0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1570.66133512
-Hartree energ DENC = -16098.99242618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.86814191
PAW double counting = 1537213.96603579 -1537552.34614879
entropy T*S EENTRO = -0.02174039
eigenvalues EBANDS = -2885.05275348
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.92294107 eV
energy without entropy = 786.94468146 energy(sigma->0) = 786.93018787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------